LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61363 5.72757 7.01481 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55985 -388.55985 1656.8023 -418.15735 -418.15735 5806.7215 -388.55985 0 100 -389.23317 -389.23317 -152.04688 -122.23699 -122.23712 -211.66654 -389.23317 0 200 -389.24205 -389.24205 79.115714 97.994476 97.994496 41.35817 -389.24205 0 300 -389.24456 -389.24456 113.17549 133.13392 133.13392 73.258629 -389.24456 0 400 -389.24918 -389.24918 5.4268275 -4.3974095 -4.3973839 25.075276 -389.24918 0 500 -389.24958 -389.24958 2.1520661 0.91741999 0.91837466 4.6204036 -389.24958 0 600 -389.24963 -389.24963 6.2481005 5.1977909 5.9889641 7.5575463 -389.24963 0 700 -389.24963 -389.24963 -0.014022981 -0.024156778 0.032633267 -0.050545433 -389.24963 0 800 -389.24963 -389.24963 0.036603112 0.02181274 0.092218794 -0.0042221976 -389.24963 0 900 -389.24963 -389.24963 3.1931505e-06 -1.3733132e-05 4.3226805e-05 -1.9914222e-05 -389.24963 0 1000 -389.24963 -389.24963 8.4462788e-08 4.2113831e-07 2.8883763e-08 -1.966337e-07 -389.24963 0 1100 -389.24963 -389.24963 -6.9856985e-09 -2.9305404e-08 1.7003274e-08 -8.6549659e-09 -389.24963 0 1200 -389.24963 -389.24963 6.679494e-10 3.3801236e-09 -6.5016021e-10 -7.2611517e-10 -389.24963 0 1269 -389.24963 -389.24963 -2.808813e-09 -6.1577782e-09 -2.988933e-09 7.2027226e-10 -389.24963 0 Loop time of 1.57541 on 1 procs for 1269 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 = -388.559849319 -389.249633748 -389.249633748 Force two-norm initial, final = 7.73655 8.59709e-12 Force max component initial, final = 6.98209 7.44023e-12 Final line search alpha, max atom move = 1 7.44023e-12 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0338 | 1.0338 | 1.0338 | 0.0 | 65.62 Neigh | 0.37247 | 0.37247 | 0.37247 | 0.0 | 23.64 Comm | 0.053861 | 0.053861 | 0.053861 | 0.0 | 3.42 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.115 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15469 ave 15469 max 15469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15469 Ave neighs/atom = 133.353 Neighbor list builds = 827 Dangerous builds = 727 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 -389.18159 -389.18159 -1586.5303 -1264.6802 -1241.8861 -2253.0247 -389.18159 0 1300 -389.49531 -389.49531 -630.46321 -781.6654 -600.38122 -509.343 -389.49531 0 1400 -389.60252 -389.60252 32.605472 75.801901 47.157522 -25.143006 -389.60252 0 1500 -389.61985 -389.61985 90.152175 68.085575 72.277224 130.09373 -389.61985 0 1600 -389.62532 -389.62532 15.529127 2.3700921 29.494704 14.722584 -389.62532 0 1700 -389.62678 -389.62678 10.414182 21.024642 12.713473 -2.495569 -389.62678 0 1800 -389.62693 -389.62693 -0.099308562 -0.48241691 -0.23371574 0.41820696 -389.62693 0 1900 -389.62693 -389.62693 0.071932199 -0.05914097 -0.093185403 0.36812297 -389.62693 0 2000 -389.62694 -389.62694 -0.025118803 -0.10224178 0.046627148 -0.019741782 -389.62694 0 2100 -389.62694 -389.62694 -0.040412233 -0.23078848 -0.079854234 0.18940601 -389.62694 0 2200 -389.62694 -389.62694 -0.031492478 -0.20127415 0.028026761 0.078769957 -389.62694 0 2300 -389.62694 -389.62694 -0.029721557 -0.085089848 0.090385039 -0.094459863 -389.62694 0 2397 -389.62694 -389.62694 0.0085397429 0.0061875962 0.0075921612 0.011839471 -389.62694 0 Loop time of 2.01913 on 1 procs for 1128 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 = -389.181590974 -389.626936671 -389.626936671 Force two-norm initial, final = 3.62816 2.83259e-05 Force max component initial, final = 2.72112 1.42994e-05 Final line search alpha, max atom move = 1 1.42994e-05 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3709 | 1.3709 | 1.3709 | 0.0 | 67.90 Neigh | 0.43555 | 0.43555 | 0.43555 | 0.0 | 21.57 Comm | 0.069325 | 0.069325 | 0.069325 | 0.0 | 3.43 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1431 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 408 Dangerous builds = 255 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2397 -389.62694 -389.62694 0.0085397429 0.0061875963 0.0075921612 0.011839471 -389.62694 0 2400 -389.62694 -389.62694 -8.2863597e-05 0.0018514794 -0.0027780749 0.00067800476 -389.62694 0 2500 -389.62694 -389.62694 -2.4559767e-05 2.4473505e-05 -7.1682703e-05 -2.6470104e-05 -389.62694 0 2600 -389.62694 -389.62694 -1.0017371e-07 -1.0914359e-06 1.7999066e-07 6.1092411e-07 -389.62694 0 2658 -389.62694 -389.62694 -5.497848e-09 -3.6044395e-08 2.9550854e-09 1.6595766e-08 -389.62694 0 Loop time of 0.215882 on 1 procs for 261 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 = -389.626936671 -389.626936672 -389.626936672 Force two-norm initial, final = 2.76901e-05 5.08178e-11 Force max component initial, final = 1.42419e-05 4.33583e-11 Final line search alpha, max atom move = 1 4.33583e-11 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18644 | 0.18644 | 0.18644 | 0.0 | 86.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066354 | 0.0066354 | 0.0066354 | 0.0 | 3.07 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.03 Modify | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.13 Other | | 0.02246 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2658 -389.61644 -389.61644 15.11743 -22.093336 47.696452 19.749175 -389.61644 0 2700 -389.61646 -389.61646 0.81624274 0.99186927 -0.41668684 1.8735458 -389.61646 0 2800 -389.61646 -389.61646 0.87264134 0.68236254 0.82635179 1.1092097 -389.61646 0 2900 -389.61646 -389.61646 0.13608994 0.077250467 0.12443342 0.20658595 -389.61646 0 2971 -389.61646 -389.61646 -0.016262085 0.0033715999 -0.012204482 -0.039953372 -389.61646 0 Loop time of 0.248539 on 1 procs for 313 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 = -389.616440776 -389.616463769 -389.616463769 Force two-norm initial, final = 0.0696186 9.68924e-05 Force max component initial, final = 0.0573747 4.80607e-05 Final line search alpha, max atom move = 1 4.80607e-05 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21467 | 0.21467 | 0.21467 | 0.0 | 86.37 Neigh | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.59 Comm | 0.0075188 | 0.0075188 | 0.0075188 | 0.0 | 3.03 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.02 Modify | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.12 Other | | 0.02454 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2971 -389.58855 -389.58855 2.2635823 -63.219492 63.790608 6.2196302 -389.58855 0 3000 -389.58863 -389.58863 0.39948197 0.087377383 0.45298329 0.65808523 -389.58863 0 3100 -389.58863 -389.58863 -0.020306725 -0.096137626 0.18709016 -0.15187271 -389.58863 0 3200 -389.58863 -389.58863 -0.0053093573 -0.014095765 -0.015164787 0.01333248 -389.58863 0 3300 -389.58863 -389.58863 0.0019978268 0.0039186944 0.00095799333 0.0011167927 -389.58863 0 3400 -389.58863 -389.58863 -7.6423141e-05 -7.70501e-05 -7.7135335e-05 -7.5083986e-05 -389.58863 0 3500 -389.58863 -389.58863 -3.6192243e-09 2.0029204e-08 -2.7005023e-08 -3.881854e-09 -389.58863 0 3600 -389.58863 -389.58863 2.2446518e-10 1.1867274e-10 -4.1387323e-10 9.6859602e-10 -389.58863 0 3627 -389.58863 -389.58863 -1.1868509e-09 -2.5838668e-10 -1.9203602e-09 -1.3818059e-09 -389.58863 0 Loop time of 0.875704 on 1 procs for 656 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 = -389.588550262 -389.588627991 -389.588627991 Force two-norm initial, final = 0.113342 2.94303e-12 Force max component initial, final = 0.0767361 2.30986e-12 Final line search alpha, max atom move = 1 2.30986e-12 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77755 | 0.77755 | 0.77755 | 0.0 | 88.79 Neigh | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.10 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 1.87 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.08 Other | | 0.07999 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3627 -389.55063 -389.55063 -12.549725 -89.629162 80.05166 -28.071673 -389.55063 0 3700 -389.55076 -389.55076 1.1908042 0.87899526 1.7985368 0.89488071 -389.55076 0 3800 -389.55076 -389.55076 0.11418955 0.32806352 0.030185424 -0.015680279 -389.55076 0 3900 -389.55076 -389.55076 -0.0055657762 0.050221888 -0.048328005 -0.018591212 -389.55076 0 4000 -389.55076 -389.55076 -0.00068986028 0.004672519 -0.0063552693 -0.0003868306 -389.55076 0 4100 -389.55076 -389.55076 -2.0856938e-06 0.00012628665 -0.00032338985 0.00019084612 -389.55076 0 4200 -389.55076 -389.55076 6.4777101e-08 -7.1236044e-07 7.9718131e-07 1.0951042e-07 -389.55076 0 4279 -389.55076 -389.55076 -1.4495343e-09 -9.0453305e-11 -3.964717e-09 -2.9343246e-10 -389.55076 0 Loop time of 0.654822 on 1 procs for 652 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 = -389.550631796 -389.550755519 -389.550755519 Force two-norm initial, final = 0.154578 5.63887e-12 Force max component initial, final = 0.107819 4.76862e-12 Final line search alpha, max atom move = 1 4.76862e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56835 | 0.56835 | 0.56835 | 0.0 | 86.79 Neigh | 0.018314 | 0.018314 | 0.018314 | 0.0 | 2.80 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 2.43 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.10 Other | | 0.05148 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4279 -389.50915 -389.50915 25.525436 -27.592116 103.18538 0.98304442 -389.50915 0 4300 -389.50935 -389.50935 -2.4404684 0.52395331 -4.8625637 -2.982795 -389.50935 0 4400 -389.50935 -389.50935 -0.097411212 -0.11768086 -0.10243528 -0.0721175 -389.50935 0 4500 -389.50935 -389.50935 -0.034576662 -0.11191046 0.038620178 -0.030439698 -389.50935 0 4600 -389.50935 -389.50935 -0.0052873217 -0.004856374 -0.00757187 -0.003433721 -389.50935 0 4679 -389.50935 -389.50935 -3.3838304e-05 0.00077191622 0.0008708588 -0.0017442899 -389.50935 0 Loop time of 0.639098 on 1 procs for 400 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 = -389.509153721 -389.509347511 -389.509347511 Force two-norm initial, final = 0.139936 2.53164e-06 Force max component initial, final = 0.124125 2.09839e-06 Final line search alpha, max atom move = 1 2.09839e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5341 | 0.5341 | 0.5341 | 0.0 | 83.57 Neigh | 0.0038037 | 0.0038037 | 0.0038037 | 0.0 | 0.60 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 3.96 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.06 Other | | 0.0754 | | | 11.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4679 -389.46765 -389.46765 145.83651 165.88281 124.49858 147.12815 -389.46765 0 4700 -389.46813 -389.46813 -6.2255709 0.43482325 -16.847401 -2.2641353 -389.46813 0 4800 -389.46815 -389.46815 -2.7623404 -2.3651525 -3.0733557 -2.8485131 -389.46815 0 4900 -389.46815 -389.46815 -0.01651717 -0.017495919 -0.0072411249 -0.024814467 -389.46815 0 5000 -389.46815 -389.46815 -0.25371774 -0.27040895 -0.17896764 -0.31177662 -389.46815 0 5100 -389.46815 -389.46815 0.0034420913 0.0039065106 0.0029965572 0.0034232061 -389.46815 0 5200 -389.46815 -389.46815 4.2607918e-06 1.173576e-05 -7.8786135e-06 8.9252288e-06 -389.46815 0 5300 -389.46815 -389.46815 -7.2390862e-08 -1.4163067e-07 5.9864968e-08 -1.3540689e-07 -389.46815 0 5313 -389.46815 -389.46815 -9.7443119e-07 -9.230191e-07 -1.0430976e-06 -9.5717686e-07 -389.46815 0 Loop time of 1.07504 on 1 procs for 634 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 = -389.467649805 -389.468154856 -389.468154856 Force two-norm initial, final = 0.315352 2.03923e-09 Force max component initial, final = 0.199552 1.25507e-09 Final line search alpha, max atom move = 1 1.25507e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91802 | 0.91802 | 0.91802 | 0.0 | 85.39 Neigh | 0.026968 | 0.026968 | 0.026968 | 0.0 | 2.51 Comm | 0.048399 | 0.048399 | 0.048399 | 0.0 | 4.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.06 Other | | 0.08081 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5313 -389.42889 -389.42889 271.55874 354.22769 109.21582 351.23272 -389.42889 0 5400 -389.43015 -389.43015 -2.5178151 -0.84385291 -7.4733463 0.76375402 -389.43015 0 5500 -389.43016 -389.43016 0.70315706 0.92955455 0.65563166 0.52428497 -389.43016 0 5596 -389.43016 -389.43016 -0.0038791076 -0.0039429685 -0.0037810793 -0.0039132748 -389.43016 0 Loop time of 0.4959 on 1 procs for 283 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 = -389.428888693 -389.430159322 -389.430159322 Force two-norm initial, final = 0.622169 9.0736e-06 Force max component initial, final = 0.426205 4.74428e-06 Final line search alpha, max atom move = 1 4.74428e-06 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3829 | 0.3829 | 0.3829 | 0.0 | 77.21 Neigh | 0.033673 | 0.033673 | 0.033673 | 0.0 | 6.79 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 4.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00028253 | 0.00028253 | 0.00028253 | 0.0 | 0.06 Other | | 0.05462 | | | 11.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5596 -389.39569 -389.39569 293.52111 338.72166 77.389762 464.45191 -389.39569 0 5600 -389.39609 -389.39609 -22.730474 -108.29413 -241.57189 281.67459 -389.39609 0 5700 -389.39732 -389.39732 -1.0407977 0.62007015 -3.2201466 -0.52231669 -389.39732 0 5800 -389.39732 -389.39732 -0.089008896 -0.61697981 0.42288244 -0.072929312 -389.39732 0 5900 -389.39733 -389.39733 -0.89609247 -0.0032670726 -1.1580171 -1.5269932 -389.39733 0 6000 -389.39733 -389.39733 0.014739988 -0.0091794532 -0.32345023 0.37684965 -389.39733 0 6045 -389.39733 -389.39733 0.0017930715 0.0027334339 0.005004366 -0.0023585852 -389.39733 0 Loop time of 0.80237 on 1 procs for 449 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 = -389.395692389 -389.397325406 -389.397325406 Force two-norm initial, final = 0.703954 1.01193e-05 Force max component initial, final = 0.559021 6.02746e-06 Final line search alpha, max atom move = 1 6.02746e-06 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64204 | 0.64204 | 0.64204 | 0.0 | 80.02 Neigh | 0.057407 | 0.057407 | 0.057407 | 0.0 | 7.15 Comm | 0.045238 | 0.045238 | 0.045238 | 0.0 | 5.64 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.06 Other | | 0.05705 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6045 -389.3703 -389.3703 259.09106 229.21311 43.735116 504.32496 -389.3703 0 6100 -389.37188 -389.37188 -0.67587817 37.576631 -33.819149 -5.7851169 -389.37188 0 6200 -389.37196 -389.37196 -1.8987597 -3.4081513 -1.4532318 -0.83489612 -389.37196 0 6300 -389.37196 -389.37196 -0.23816732 -0.45077709 -0.33715611 0.073431227 -389.37196 0 6400 -389.37196 -389.37196 0.0043016793 -0.0057596232 0.0049565242 0.013708137 -389.37196 0 6500 -389.37196 -389.37196 0.011285979 0.013936136 0.0062147913 0.013707011 -389.37196 0 6539 -389.37196 -389.37196 0.00012082677 0.00020385594 -0.00032889098 0.00048751534 -389.37196 0 Loop time of 0.858664 on 1 procs for 494 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 = -389.370298283 -389.371956588 -389.371956588 Force two-norm initial, final = 0.673275 1.33598e-06 Force max component initial, final = 0.60725 5.86904e-07 Final line search alpha, max atom move = 1 5.86904e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72672 | 0.72672 | 0.72672 | 0.0 | 84.63 Neigh | 0.036702 | 0.036702 | 0.036702 | 0.0 | 4.27 Comm | 0.026127 | 0.026127 | 0.026127 | 0.0 | 3.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.06 Other | | 0.06849 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6539 -389.35296 -389.35296 171.56823 64.155288 9.3292954 441.22012 -389.35296 0 6600 -389.354 -389.354 -4.7769101 -13.572765 5.0955139 -5.8534791 -389.354 0 6700 -389.35406 -389.35406 0.47091802 0.57240612 0.43636253 0.4039854 -389.35406 0 6800 -389.35406 -389.35406 0.11001702 0.063160619 0.21076834 0.056122091 -389.35406 0 6900 -389.35406 -389.35406 -6.9690875e-05 -0.00010679332 5.1759151e-05 -0.00015403845 -389.35406 0 7000 -389.35406 -389.35406 -1.5600598e-05 -1.6232201e-05 -1.5440723e-05 -1.5128869e-05 -389.35406 0 7100 -389.35406 -389.35406 1.0962124e-09 8.1910668e-10 2.7462644e-09 -2.7673378e-10 -389.35406 0 7177 -389.35406 -389.35406 2.7831743e-09 3.1066851e-09 7.9777679e-09 -2.73493e-09 -389.35406 0 Loop time of 0.646432 on 1 procs for 638 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 = -389.352961542 -389.354058609 -389.354058609 Force two-norm initial, final = 0.539635 1.20227e-11 Force max component initial, final = 0.531456 9.61375e-12 Final line search alpha, max atom move = 1 9.61375e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50247 | 0.50247 | 0.50247 | 0.0 | 77.73 Neigh | 0.062167 | 0.062167 | 0.062167 | 0.0 | 9.62 Comm | 0.01747 | 0.01747 | 0.01747 | 0.0 | 2.70 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.10 Other | | 0.0636 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7177 -389.3412 -389.3412 76.885259 -110.83118 -28.106774 369.59373 -389.3412 0 7200 -389.34185 -389.34185 -106.53317 -113.94287 -85.842168 -119.81448 -389.34185 0 7300 -389.34197 -389.34197 -2.7216942 -4.1852815 -0.058858689 -3.9209424 -389.34197 0 7400 -389.34197 -389.34197 -1.4307839 -2.879114 -1.3031752 -0.11006248 -389.34197 0 7500 -389.34197 -389.34197 -0.48529178 -0.66592688 -0.24618809 -0.54376036 -389.34197 0 7600 -389.34197 -389.34197 0.0082254244 -0.26465799 0.059598789 0.22973547 -389.34197 0 7700 -389.34197 -389.34197 0.0046026894 0.0064782857 0.00034325656 0.006986526 -389.34197 0 7800 -389.34197 -389.34197 6.3465291e-05 2.8871789e-05 0.00013203378 2.94903e-05 -389.34197 0 7900 -389.34197 -389.34197 -4.1908519e-07 -4.3173313e-07 -4.5192875e-07 -3.735937e-07 -389.34197 0 7963 -389.34197 -389.34197 4.7969159e-09 4.451234e-09 5.4172533e-09 4.5222603e-09 -389.34197 0 Loop time of 0.817946 on 1 procs for 786 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 = -389.341199247 -389.341968482 -389.341968482 Force two-norm initial, final = 0.468048 1.24776e-11 Force max component initial, final = 0.445289 6.52852e-12 Final line search alpha, max atom move = 1 6.52852e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71462 | 0.71462 | 0.71462 | 0.0 | 87.37 Neigh | 0.019795 | 0.019795 | 0.019795 | 0.0 | 2.42 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 2.56 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.10 Other | | 0.06159 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7963 -389.3337 -389.3337 -8.1834594 -238.77839 -63.894021 278.12203 -389.3337 0 8000 -389.33417 -389.33417 -0.65376818 4.4223787 -6.128122 -0.2555612 -389.33417 0 8100 -389.33422 -389.33422 0.22432152 -0.55317117 1.1823853 0.043750403 -389.33422 0 8200 -389.33422 -389.33422 -0.56430191 -0.31700501 0.16790136 -1.5438021 -389.33422 0 8300 -389.33422 -389.33422 0.14578329 -0.39390567 0.80709729 0.024158241 -389.33422 0 8400 -389.33422 -389.33422 -0.0011498918 -0.026441763 0.0097466564 0.013245431 -389.33422 0 8500 -389.33422 -389.33422 0.0046926366 0.0040063273 0.0060951103 0.0039764723 -389.33422 0 8600 -389.33422 -389.33422 -6.465793e-05 -4.7393227e-05 -7.6907429e-05 -6.9673135e-05 -389.33422 0 8700 -389.33422 -389.33422 4.4677909e-09 -1.2976882e-08 4.6208657e-10 2.5918168e-08 -389.33422 0 8783 -389.33422 -389.33422 1.6821239e-08 1.8653806e-08 2.4522767e-08 7.2871434e-09 -389.33422 0 Loop time of 0.941606 on 1 procs for 820 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33369656 -389.334217322 -389.334217322 Force two-norm initial, final = 0.450319 3.9483e-11 Force max component initial, final = 0.335124 2.95523e-11 Final line search alpha, max atom move = 1 2.95523e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79381 | 0.79381 | 0.79381 | 0.0 | 84.30 Neigh | 0.031567 | 0.031567 | 0.031567 | 0.0 | 3.35 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 2.26 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.016969 | 0.016969 | 0.016969 | 0.0 | 1.80 Other | | 0.07777 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8783 -389.33156 -389.33156 -46.060871 -221.47843 -79.580734 162.87655 -389.33156 0 8800 -389.3318 -389.3318 1.3987754 -5.1237964 22.948929 -13.628807 -389.3318 0 8900 -389.33185 -389.33185 -1.4020381 0.69352784 -1.2675475 -3.6320947 -389.33185 0 9000 -389.33185 -389.33185 -0.64783475 -1.2508291 -0.84797643 0.15530133 -389.33185 0 9100 -389.33185 -389.33185 0.043766638 0.054296877 -0.066760057 0.1437631 -389.33185 0 9200 -389.33185 -389.33185 0.011184629 0.011231615 0.012368344 0.009953929 -389.33185 0 9300 -389.33185 -389.33185 0.00046220903 -0.0005372316 0.0014564698 0.00046738885 -389.33185 0 9400 -389.33185 -389.33185 9.0936268e-09 -6.7850207e-07 -7.0945952e-08 7.7672891e-07 -389.33185 0 9406 -389.33185 -389.33185 -5.1371199e-07 6.899635e-07 1.0382733e-06 -3.2693728e-06 -389.33185 0 Loop time of 0.68429 on 1 procs for 623 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 = -389.33156317 -389.331851723 -389.331851723 Force two-norm initial, final = 0.348124 4.25832e-09 Force max component initial, final = 0.266877 3.93802e-09 Final line search alpha, max atom move = 1 3.93802e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57667 | 0.57667 | 0.57667 | 0.0 | 84.27 Neigh | 0.034278 | 0.034278 | 0.034278 | 0.0 | 5.01 Comm | 0.018112 | 0.018112 | 0.018112 | 0.0 | 2.65 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.03 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.10 Other | | 0.0544 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 37 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 : 9406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9406 -389.33644 -389.33644 -67.826061 -154.72949 -73.273959 24.525268 -389.33644 0 9500 -389.33673 -389.33673 -0.032506999 -0.04206162 -0.02025468 -0.035204697 -389.33673 0 9600 -389.33673 -389.33673 -0.00041902193 -0.00047030597 -0.00040546221 -0.0003812976 -389.33673 0 9700 -389.33673 -389.33673 -4.4848972e-06 -2.7447617e-06 -1.6023045e-05 5.3131149e-06 -389.33673 0 9800 -389.33673 -389.33673 -8.6570494e-07 -9.137435e-07 -8.0483154e-07 -8.7853979e-07 -389.33673 0 9900 -389.33673 -389.33673 1.2083661e-09 -1.9561676e-09 4.5305231e-09 1.0507429e-09 -389.33673 0 9938 -389.33673 -389.33673 3.5939676e-09 7.811271e-10 5.3280113e-09 4.6727643e-09 -389.33673 0 Loop time of 0.639401 on 1 procs for 532 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 = -389.336436636 -389.336734829 -389.336734829 Force two-norm initial, final = 0.217269 9.66276e-12 Force max component initial, final = 0.186438 6.41911e-12 Final line search alpha, max atom move = 1 6.41911e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57101 | 0.57101 | 0.57101 | 0.0 | 89.30 Neigh | 0.0070751 | 0.0070751 | 0.0070751 | 0.0 | 1.11 Comm | 0.014876 | 0.014876 | 0.014876 | 0.0 | 2.33 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.09 Other | | 0.04578 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9938 -389.3479 -389.3479 -81.686531 -115.43765 -70.951049 -58.670893 -389.3479 0 10000 -389.34826 -389.34826 -5.6080658 0.97927325 0.37825384 -18.181724 -389.34826 0 10100 -389.34827 -389.34827 0.46329647 0.6824406 0.5229326 0.18451621 -389.34827 0 10200 -389.34827 -389.34827 0.42269126 0.35193796 0.21177623 0.7043596 -389.34827 0 10300 -389.34827 -389.34827 -0.0050601007 -0.00038058655 -0.0061498241 -0.0086498915 -389.34827 0 10400 -389.34827 -389.34827 -0.0017306089 -0.0013779885 -0.0021657403 -0.0016480981 -389.34827 0 10457 -389.34827 -389.34827 2.4598193e-05 -0.00013704053 0.0001658052 4.5029917e-05 -389.34827 0 Loop time of 0.712865 on 1 procs for 519 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 = -389.3478972 -389.34827169 -389.34827169 Force two-norm initial, final = 0.188242 4.4336e-07 Force max component initial, final = 0.139077 1.99721e-07 Final line search alpha, max atom move = 1 1.99721e-07 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56215 | 0.56215 | 0.56215 | 0.0 | 78.86 Neigh | 0.037813 | 0.037813 | 0.037813 | 0.0 | 5.30 Comm | 0.044324 | 0.044324 | 0.044324 | 0.0 | 6.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.07 Other | | 0.06795 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10457 -389.36175 -389.36175 -90.486337 -108.61537 -64.049344 -98.794294 -389.36175 0 10500 -389.36208 -389.36208 4.1946953 0.51418301 -3.0644175 15.134321 -389.36208 0 10600 -389.36211 -389.36211 -4.4140083 -0.30483476 -2.1356795 -10.801511 -389.36211 0 10700 -389.36212 -389.36212 1.4462824 3.6647762 2.4313736 -1.7573026 -389.36212 0 10800 -389.36212 -389.36212 0.92270234 0.58444851 0.74094487 1.4427136 -389.36212 0 10900 -389.36212 -389.36212 0.048034924 0.048913449 0.047791472 0.047399852 -389.36212 0 11000 -389.36212 -389.36212 0.00014294753 0.00028464054 0.00057657294 -0.00043237088 -389.36212 0 11100 -389.36212 -389.36212 -4.1817259e-07 1.3277785e-06 7.9444894e-08 -2.6617412e-06 -389.36212 0 11200 -389.36212 -389.36212 1.0623712e-09 5.2866928e-08 5.2400476e-08 -1.0208029e-07 -389.36212 0 11283 -389.36212 -389.36212 -2.1539341e-08 4.1343568e-09 -1.7400615e-08 -5.1351767e-08 -389.36212 0 Loop time of 0.878739 on 1 procs for 826 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 = -389.361748465 -389.362117973 -389.362117973 Force two-norm initial, final = 0.200743 6.77092e-11 Force max component initial, final = 0.130836 6.18553e-11 Final line search alpha, max atom move = 1 6.18553e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60917 | 0.60917 | 0.60917 | 0.0 | 69.32 Neigh | 0.14215 | 0.14215 | 0.14215 | 0.0 | 16.18 Comm | 0.025516 | 0.025516 | 0.025516 | 0.0 | 2.90 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.101 | | | 11.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 199 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -389.37047 -389.37047 -56.773067 -52.299769 -48.770202 -69.249231 -389.37047 0 11300 -389.37058 -389.37058 0.3802326 -0.77203889 -0.18240636 2.095143 -389.37058 0 11400 -389.37061 -389.37061 -0.053983393 -0.020241037 -0.026397475 -0.11531167 -389.37061 0 11500 -389.37061 -389.37061 -0.0064192707 -0.012846613 -0.0037205679 -0.0026906314 -389.37061 0 11600 -389.37061 -389.37061 0.00028032296 -0.006841397 -0.0060371248 0.013719491 -389.37061 0 11700 -389.37061 -389.37061 -3.0908651e-07 1.2979639e-06 -1.4977618e-06 -7.274616e-07 -389.37061 0 11781 -389.37061 -389.37061 2.5060078e-08 2.5136662e-07 -3.0520305e-07 1.2901666e-07 -389.37061 0 Loop time of 0.450933 on 1 procs for 498 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 = -389.370472311 -389.370608794 -389.370608794 Force two-norm initial, final = 0.124143 5.04899e-10 Force max component initial, final = 0.0834013 3.67534e-10 Final line search alpha, max atom move = 1 3.67534e-10 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38961 | 0.38961 | 0.38961 | 0.0 | 86.40 Neigh | 0.010313 | 0.010313 | 0.010313 | 0.0 | 2.29 Comm | 0.01236 | 0.01236 | 0.01236 | 0.0 | 2.74 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.16 Other | | 0.03785 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11781 -389.3683 -389.3683 12.696301 48.628397 -27.268602 16.729108 -389.3683 0 11800 -389.36831 -389.36831 2.1814727 8.2555795 0.9203557 -2.631517 -389.36831 0 11900 -389.36831 -389.36831 0.27049583 0.29566694 0.35694939 0.15887114 -389.36831 0 12000 -389.36831 -389.36831 0.13953992 0.11858809 0.10835034 0.19168133 -389.36831 0 12100 -389.36831 -389.36831 0.0038844188 0.0036184125 0.0022165224 0.0058183213 -389.36831 0 12200 -389.36831 -389.36831 -0.00089266453 -0.00085333494 -0.00094267331 -0.00088198535 -389.36831 0 12300 -389.36831 -389.36831 6.1831895e-09 6.7475194e-09 5.0489657e-09 6.7530833e-09 -389.36831 0 12385 -389.36831 -389.36831 7.4464721e-10 5.2757968e-10 -2.250369e-09 3.9567309e-09 -389.36831 0 Loop time of 1.03826 on 1 procs for 604 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 = -389.368303717 -389.36831412 -389.36831412 Force two-norm initial, final = 0.070502 5.74583e-12 Force max component initial, final = 0.0585597 4.7648e-12 Final line search alpha, max atom move = 1 4.7648e-12 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92643 | 0.92643 | 0.92643 | 0.0 | 89.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015572 | 0.015572 | 0.015572 | 0.0 | 1.50 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.06 Other | | 0.09548 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 12385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12385 -389.35205 -389.35205 80.77482 133.61738 -0.33701298 109.04409 -389.35205 0 12400 -389.35232 -389.35232 8.3099818 8.4163317 8.3424108 8.1712028 -389.35232 0 12500 -389.35239 -389.35239 -3.4787795 -3.0027972 -4.0558575 -3.3776838 -389.35239 0 12600 -389.35239 -389.35239 -0.53260313 -1.8068155 -0.30537831 0.51438444 -389.35239 0 12700 -389.35239 -389.35239 -0.47604153 -0.29767053 -0.68896925 -0.44148481 -389.35239 0 12800 -389.35239 -389.35239 0.026345467 -0.30566853 0.54062065 -0.15591573 -389.35239 0 12900 -389.35239 -389.35239 0.3087575 0.054223844 0.58221461 0.28983405 -389.35239 0 13000 -389.35239 -389.35239 -0.22406628 -0.48576785 -0.19826448 0.011833476 -389.35239 0 13100 -389.35239 -389.35239 -0.028695892 -0.054271723 0.023940315 -0.055756267 -389.35239 0 13200 -389.35239 -389.35239 -0.0018935217 -0.004322123 -0.0015390162 0.00018057394 -389.35239 0 13300 -389.35239 -389.35239 -1.6692716e-05 4.9124307e-06 -2.7025689e-05 -2.7964889e-05 -389.35239 0 13319 -389.35239 -389.35239 1.5125189e-05 1.4309054e-05 8.0742701e-06 2.2992243e-05 -389.35239 0 Loop time of 1.57981 on 1 procs for 934 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 = -389.352051852 -389.352391383 -389.352391383 Force two-norm initial, final = 0.213768 7.15232e-08 Force max component initial, final = 0.16091 2.76885e-08 Final line search alpha, max atom move = 1 2.76885e-08 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 87.02 Neigh | 0.009294 | 0.009294 | 0.009294 | 0.0 | 0.59 Comm | 0.023639 | 0.023639 | 0.023639 | 0.0 | 1.50 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Other | | 0.1708 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13319 -389.32101 -389.32101 137.5707 192.32181 31.291864 189.09841 -389.32101 0 13400 -389.32209 -389.32209 -0.40042673 -0.40856345 -4.2573902 3.4646734 -389.32209 0 13500 -389.3221 -389.3221 1.1698361 1.1781371 1.011399 1.3199724 -389.3221 0 13600 -389.3221 -389.3221 0.67990998 1.3708282 0.91222228 -0.24332052 -389.3221 0 13700 -389.32211 -389.32211 0.080348361 -0.45690994 0.49110335 0.20685167 -389.32211 0 13800 -389.32211 -389.32211 0.0031853788 0.0029413702 0.0045037733 0.0021109929 -389.32211 0 13900 -389.32211 -389.32211 8.7344004e-05 0.0008436601 -0.00034546909 -0.00023615901 -389.32211 0 14000 -389.32211 -389.32211 3.8649432e-05 2.855007e-05 6.7590437e-05 1.9807791e-05 -389.32211 0 14100 -389.32211 -389.32211 3.9862571e-08 2.6173333e-08 3.0440172e-07 -2.1098734e-07 -389.32211 0 14200 -389.32211 -389.32211 -5.9761533e-09 -1.8264247e-08 1.5220843e-08 -1.4885056e-08 -389.32211 0 14222 -389.32211 -389.32211 -2.6040502e-08 8.1796788e-09 -1.7671581e-08 -6.8629605e-08 -389.32211 0 Loop time of 0.730271 on 1 procs for 903 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321011855 -389.322105415 -389.322105415 Force two-norm initial, final = 0.340596 8.61479e-11 Force max component initial, final = 0.231644 8.26613e-11 Final line search alpha, max atom move = 1 8.26613e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61341 | 0.61341 | 0.61341 | 0.0 | 84.00 Neigh | 0.029445 | 0.029445 | 0.029445 | 0.0 | 4.03 Comm | 0.021501 | 0.021501 | 0.021501 | 0.0 | 2.94 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.11 Other | | 0.06491 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14222 -389.27561 -389.27561 168.1412 204.36722 45.566459 254.48993 -389.27561 0 14300 -389.27775 -389.27775 3.5033883 3.4356393 2.7116127 4.3629131 -389.27775 0 14400 -389.27776 -389.27776 2.0216702 2.743413 1.7349779 1.5866197 -389.27776 0 14500 -389.27776 -389.27776 -0.0069133871 0.0033861985 -0.022513175 -0.001613185 -389.27776 0 14567 -389.27776 -389.27776 -0.00084259835 -0.015973941 -0.008715819 0.022161965 -389.27776 0 Loop time of 0.311639 on 1 procs for 345 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275610912 -389.27775986 -389.27775986 Force two-norm initial, final = 0.423213 3.48043e-05 Force max component initial, final = 0.306608 2.67007e-05 Final line search alpha, max atom move = 1 2.67007e-05 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25185 | 0.25185 | 0.25185 | 0.0 | 80.81 Neigh | 0.021025 | 0.021025 | 0.021025 | 0.0 | 6.75 Comm | 0.010082 | 0.010082 | 0.010082 | 0.0 | 3.24 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.10 Other | | 0.02831 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14567 -389.21536 -389.21536 146.71232 138.30851 44.386624 257.44184 -389.21536 0 14600 -389.21835 -389.21835 -1.9812872 -0.54729903 -1.5266167 -3.8699458 -389.21835 0 14700 -389.21842 -389.21842 -0.98068885 -1.3774286 -0.98639262 -0.57824537 -389.21842 0 14800 -389.21842 -389.21842 0.02324501 0.033803643 0.0200921 0.015839286 -389.21842 0 14900 -389.21842 -389.21842 0.028016504 -0.031797887 0.11578855 5.8850323e-05 -389.21842 0 15000 -389.21842 -389.21842 2.9002663e-05 6.8750886e-05 2.0237111e-05 -1.9800089e-06 -389.21842 0 15100 -389.21842 -389.21842 7.4944489e-07 8.3493312e-07 6.4282903e-07 7.7057252e-07 -389.21842 0 15200 -389.21842 -389.21842 -1.4955655e-08 -2.1336482e-08 -6.0288418e-09 -1.7501641e-08 -389.21842 0 15214 -389.21842 -389.21842 -3.2353085e-09 -3.6645615e-09 -2.0824622e-09 -3.9589018e-09 -389.21842 0 Loop time of 0.620262 on 1 procs for 647 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 = -389.215361986 -389.218423817 -389.218423817 Force two-norm initial, final = 0.403708 7.64777e-12 Force max component initial, final = 0.310263 4.77116e-12 Final line search alpha, max atom move = 1 4.77116e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49841 | 0.49841 | 0.49841 | 0.0 | 80.35 Neigh | 0.039525 | 0.039525 | 0.039525 | 0.0 | 6.37 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 2.57 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.09 Other | | 0.06567 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15214 -389.14076 -389.14076 112.2083 30.586816 64.967435 241.07065 -389.14076 0 15300 -389.14471 -389.14471 5.560119 -0.81991398 5.112541 12.38773 -389.14471 0 15400 -389.14472 -389.14472 -0.11461004 0.20509355 0.022908423 -0.5718321 -389.14472 0 15500 -389.14472 -389.14472 0.0032227885 0.0060204344 0.035199971 -0.03155204 -389.14472 0 15600 -389.14472 -389.14472 0.019999183 0.022319681 0.018477938 0.019199929 -389.14472 0 15700 -389.14472 -389.14472 8.7253437e-07 -1.1263553e-05 -3.3773615e-07 1.4218892e-05 -389.14472 0 15800 -389.14472 -389.14472 2.2767726e-08 -7.1616415e-08 3.4432459e-08 1.0548713e-07 -389.14472 0 15834 -389.14472 -389.14472 6.0416532e-09 4.5006197e-09 2.295279e-08 -9.3284499e-09 -389.14472 0 Loop time of 0.515663 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140760151 -389.144719139 -389.144719139 Force two-norm initial, final = 0.376688 3.0902e-11 Force max component initial, final = 0.290611 2.76707e-11 Final line search alpha, max atom move = 1 2.76707e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42444 | 0.42444 | 0.42444 | 0.0 | 82.31 Neigh | 0.02826 | 0.02826 | 0.02826 | 0.0 | 5.48 Comm | 0.016148 | 0.016148 | 0.016148 | 0.0 | 3.13 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.11 Other | | 0.04615 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 71 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15834 -389.05523 -389.05523 109.12151 -38.498711 100.08165 265.7816 -389.05523 0 15900 -389.0596 -389.0596 1.9481625 4.7854311 -0.36987764 1.4289339 -389.0596 0 16000 -389.05962 -389.05962 0.86207026 0.61837144 1.0603751 0.90746421 -389.05962 0 16100 -389.05962 -389.05962 -0.010170759 -0.013611497 -0.0070494355 -0.0098513443 -389.05962 0 16200 -389.05962 -389.05962 -1.0161626e-05 -0.00036617254 0.00019301879 0.00014266887 -389.05962 0 16300 -389.05962 -389.05962 -7.8414804e-09 1.4803537e-08 7.0795318e-09 -4.540751e-08 -389.05962 0 16379 -389.05962 -389.05962 2.4514835e-08 1.1773358e-08 1.5271998e-08 4.6499148e-08 -389.05962 0 Loop time of 0.431657 on 1 procs for 545 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055234026 -389.059623262 -389.059623262 Force two-norm initial, final = 0.420226 6.14936e-11 Force max component initial, final = 0.320474 5.60665e-11 Final line search alpha, max atom move = 1 5.60665e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35188 | 0.35188 | 0.35188 | 0.0 | 81.52 Neigh | 0.028214 | 0.028214 | 0.028214 | 0.0 | 6.54 Comm | 0.013572 | 0.013572 | 0.013572 | 0.0 | 3.14 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.10 Other | | 0.03743 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16379 -388.9625 -388.9625 170.52092 -4.1738555 134.31234 381.42428 -388.9625 0 16400 -388.96741 -388.96741 -116.41277 -72.81446 -184.4227 -92.001151 -388.96741 0 16500 -388.9677 -388.9677 1.6268127 0.73970502 3.2784235 0.86230954 -388.9677 0 16600 -388.9677 -388.9677 0.26492635 0.48250923 -0.040677331 0.35294716 -388.9677 0 16700 -388.9677 -388.9677 0.0019151874 -0.0029174664 0.014022488 -0.0053594594 -388.9677 0 16800 -388.9677 -388.9677 -1.7178681e-07 -2.8174754e-05 2.6259186e-05 1.4002073e-06 -388.9677 0 16900 -388.9677 -388.9677 1.6970789e-07 1.6016966e-07 1.7875068e-07 1.7020332e-07 -388.9677 0 16949 -388.9677 -388.9677 -1.7937189e-08 -3.7690295e-08 -3.1963096e-08 1.5841822e-08 -388.9677 0 Loop time of 0.910039 on 1 procs for 570 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 = -388.962500074 -388.967698016 -388.967698016 Force two-norm initial, final = 0.547389 6.43994e-11 Force max component initial, final = 0.460023 4.54859e-11 Final line search alpha, max atom move = 1 4.54859e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72708 | 0.72708 | 0.72708 | 0.0 | 79.90 Neigh | 0.039254 | 0.039254 | 0.039254 | 0.0 | 4.31 Comm | 0.042473 | 0.042473 | 0.042473 | 0.0 | 4.67 Output | 0.01282 | 0.01282 | 0.01282 | 0.0 | 1.41 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.06 Other | | 0.08789 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16949 -388.87072 -388.87072 244.81014 70.144138 158.56441 505.72188 -388.87072 0 17000 -388.87673 -388.87673 -0.4074675 -1.2552559 -1.1772016 1.210055 -388.87673 0 17100 -388.87686 -388.87686 1.4304669 3.6914194 0.91789629 -0.31791503 -388.87686 0 17200 -388.87686 -388.87686 0.0017834419 0.01162052 -0.0011359231 -0.0051342716 -388.87686 0 17300 -388.87686 -388.87686 0.0011517044 0.0011535882 0.0018487036 0.00045282145 -388.87686 0 17400 -388.87686 -388.87686 3.5185402e-07 3.4218508e-07 3.6537667e-07 3.4800031e-07 -388.87686 0 17480 -388.87686 -388.87686 1.8167649e-08 -2.5653301e-09 3.7524457e-08 1.9543821e-08 -388.87686 0 Loop time of 0.555573 on 1 procs for 531 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 = -388.870721702 -388.876862868 -388.876862868 Force two-norm initial, final = 0.692193 7.98726e-11 Force max component initial, final = 0.610159 4.52904e-11 Final line search alpha, max atom move = 1 4.52904e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45765 | 0.45765 | 0.45765 | 0.0 | 82.37 Neigh | 0.03381 | 0.03381 | 0.03381 | 0.0 | 6.09 Comm | 0.016094 | 0.016094 | 0.016094 | 0.0 | 2.90 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.10 Other | | 0.04733 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17480 -388.78709 -388.78709 252.54825 91.835075 150.63889 515.17078 -388.78709 0 17500 -388.79219 -388.79219 28.996405 -74.386824 30.39548 130.98056 -388.79219 0 17600 -388.79289 -388.79289 0.83175763 1.7004323 2.2789175 -1.484077 -388.79289 0 17700 -388.79289 -388.79289 0.31226527 0.64584273 0.64146784 -0.35051477 -388.79289 0 17800 -388.79289 -388.79289 -0.11592622 0.63431918 0.34880549 -1.3309033 -388.79289 0 17900 -388.79289 -388.79289 0.029692521 0.029114966 0.043438149 0.016524449 -388.79289 0 17973 -388.79289 -388.79289 -0.00022872281 -0.0010165859 0.00030462157 2.5795853e-05 -388.79289 0 Loop time of 0.941175 on 1 procs for 493 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 = -388.787091337 -388.792887678 -388.792887678 Force two-norm initial, final = 0.698179 1.30017e-06 Force max component initial, final = 0.621883 1.22793e-06 Final line search alpha, max atom move = 1 1.22793e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74294 | 0.74294 | 0.74294 | 0.0 | 78.94 Neigh | 0.079348 | 0.079348 | 0.079348 | 0.0 | 8.43 Comm | 0.043374 | 0.043374 | 0.043374 | 0.0 | 4.61 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.05 Other | | 0.0749 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17973 -388.71283 -388.71283 216.85144 64.527413 118.37392 467.65299 -388.71283 0 18000 -388.71789 -388.71789 -83.705768 -61.045283 -4.6851771 -185.38684 -388.71789 0 18100 -388.71832 -388.71832 2.091951 2.79777 3.646232 -0.16814918 -388.71832 0 18200 -388.71832 -388.71832 1.3558232 -0.021812697 1.1490328 2.9402494 -388.71832 0 18300 -388.71833 -388.71833 1.1829278 2.1692205 0.28038658 1.0991762 -388.71833 0 18400 -388.71833 -388.71833 -0.18216646 0.57487005 -0.89426356 -0.22710586 -388.71833 0 18500 -388.71833 -388.71833 -0.18018634 -0.23238178 -0.099729492 -0.20844775 -388.71833 0 18600 -388.71833 -388.71833 -0.025570908 -0.055736377 0.0078940176 -0.028870365 -388.71833 0 18700 -388.71833 -388.71833 -0.0026981769 -0.0045202051 -0.0024452214 -0.0011291043 -388.71833 0 18800 -388.71833 -388.71833 -6.2885616e-06 4.2596777e-05 -9.1253847e-05 2.9791386e-05 -388.71833 0 18900 -388.71833 -388.71833 5.5702791e-08 1.346688e-07 -2.0295048e-08 5.2734622e-08 -388.71833 0 19000 -388.71833 -388.71833 -4.9319619e-08 -5.6732085e-08 -4.4320322e-08 -4.690645e-08 -388.71833 0 19100 -388.71833 -388.71833 -4.1160234e-09 2.5243519e-10 -1.9584553e-09 -1.064205e-08 -388.71833 0 19151 -388.71833 -388.71833 -1.9192722e-09 -5.9200575e-09 3.6318306e-10 -2.0094215e-10 -388.71833 0 Loop time of 1.08962 on 1 procs for 1178 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 = -388.712831993 -388.71833089 -388.71833089 Force two-norm initial, final = 0.627015 7.79096e-12 Force max component initial, final = 0.564826 7.15442e-12 Final line search alpha, max atom move = 1 7.15442e-12 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90857 | 0.90857 | 0.90857 | 0.0 | 83.38 Neigh | 0.046081 | 0.046081 | 0.046081 | 0.0 | 4.23 Comm | 0.028424 | 0.028424 | 0.028424 | 0.0 | 2.61 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.10 Other | | 0.1052 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19151 -388.65174 -388.65174 240.14314 129.03873 103.80682 487.58387 -388.65174 0 19200 -388.65853 -388.65853 8.5705168 46.154346 10.37301 -30.815805 -388.65853 0 19300 -388.65899 -388.65899 -1.4819747 0.40618307 0.91121806 -5.7633251 -388.65899 0 19400 -388.65899 -388.65899 -0.93679228 -2.1553583 0.3736122 -1.0286307 -388.65899 0 19500 -388.659 -388.659 -1.2360222 -1.9900566 -0.12769772 -1.5903122 -388.659 0 19600 -388.659 -388.659 -0.21029635 -0.28049972 -0.25388748 -0.096501839 -388.659 0 19700 -388.659 -388.659 0.16148691 0.10582174 0.1223897 0.25624928 -388.659 0 19800 -388.659 -388.659 -0.057599514 -0.045441542 -0.06371766 -0.06363934 -388.659 0 19900 -388.659 -388.659 -8.8993279e-05 -0.0029715159 0.0046977686 -0.0019932325 -388.659 0 20000 -388.659 -388.659 -8.7907727e-07 -6.956515e-07 -7.6638188e-07 -1.1751985e-06 -388.659 0 20032 -388.659 -388.659 -2.7206384e-07 -2.6623377e-07 -3.0279708e-07 -2.4716069e-07 -388.659 0 Loop time of 0.834362 on 1 procs for 881 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.651743601 -388.658995882 -388.658995882 Force two-norm initial, final = 0.658585 5.72402e-10 Force max component initial, final = 0.589216 3.66255e-10 Final line search alpha, max atom move = 1 3.66255e-10 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65738 | 0.65738 | 0.65738 | 0.0 | 78.79 Neigh | 0.049889 | 0.049889 | 0.049889 | 0.0 | 5.98 Comm | 0.02369 | 0.02369 | 0.02369 | 0.0 | 2.84 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.10 Other | | 0.1024 | | | 12.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20032 -388.61559 -388.61559 306.45429 289.47828 140.57908 489.30552 -388.61559 0 20100 -388.62412 -388.62412 7.0348002 -8.3365338 23.54028 5.9006539 -388.62412 0 20200 -388.62449 -388.62449 -2.3294011 -2.9149829 -1.0901873 -2.9830332 -388.62449 0 20300 -388.62449 -388.62449 -1.3277065 -1.1345238 -1.48657 -1.3620256 -388.62449 0 20400 -388.62449 -388.62449 0.24843565 0.25110409 0.37294764 0.1212552 -388.62449 0 20500 -388.62449 -388.62449 0.065025695 0.015693342 0.097642339 0.081741404 -388.62449 0 20600 -388.62449 -388.62449 0.01485969 0.0049685544 0.025775115 0.013835399 -388.62449 0 20700 -388.62449 -388.62449 0.00010265259 0.00010560911 0.00010308039 9.9268277e-05 -388.62449 0 20800 -388.62449 -388.62449 -1.9607635e-07 3.2183143e-06 -6.4351525e-06 2.6286092e-06 -388.62449 0 20872 -388.62449 -388.62449 -1.6359416e-08 -1.4014583e-08 -2.000334e-08 -1.5060324e-08 -388.62449 0 Loop time of 0.790967 on 1 procs for 840 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 = -388.615593301 -388.624492307 -388.624492307 Force two-norm initial, final = 0.736048 3.51674e-11 Force max component initial, final = 0.591782 2.42254e-11 Final line search alpha, max atom move = 1 2.42254e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63663 | 0.63663 | 0.63663 | 0.0 | 80.49 Neigh | 0.04244 | 0.04244 | 0.04244 | 0.0 | 5.37 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 2.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.09 Other | | 0.08905 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20872 -388.60515 -388.60515 303.95645 369.47545 149.92351 392.4704 -388.60515 0 20900 -388.61 -388.61 -6.0585859 -12.503553 -3.6010926 -2.0711124 -388.61 0 21000 -388.61106 -388.61106 1.9799065 3.3853737 -1.5313161 4.0856618 -388.61106 0 21100 -388.61107 -388.61107 -1.0188191 -3.4941938 0.63406718 -0.19633055 -388.61107 0 21200 -388.61107 -388.61107 -3.339642 -2.5298218 -4.8770371 -2.6120669 -388.61107 0 21300 -388.61107 -388.61107 0.002887156 -0.0082017715 0.012385114 0.0044781252 -388.61107 0 21400 -388.61107 -388.61107 0.0020747957 0.0019997375 0.0021733841 0.0020512654 -388.61107 0 21500 -388.61107 -388.61107 0.00013188049 0.00014182818 0.00012735411 0.00012645919 -388.61107 0 21600 -388.61107 -388.61107 -1.0331636e-06 -1.003357e-06 -1.0279536e-06 -1.0681802e-06 -388.61107 0 21700 -388.61107 -388.61107 4.5867642e-10 3.7923553e-08 -1.359516e-08 -2.2952363e-08 -388.61107 0 21764 -388.61107 -388.61107 1.8437184e-09 1.7516051e-09 1.617717e-09 2.161833e-09 -388.61107 0 Loop time of 0.867849 on 1 procs for 892 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60515371 -388.611072009 -388.611072009 Force two-norm initial, final = 0.692682 7.55591e-12 Force max component initial, final = 0.475218 2.61784e-12 Final line search alpha, max atom move = 1 2.61784e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73572 | 0.73572 | 0.73572 | 0.0 | 84.78 Neigh | 0.043144 | 0.043144 | 0.043144 | 0.0 | 4.97 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 2.66 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.10 Other | | 0.06484 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21764 -388.60622 -388.60622 224.57565 312.10496 111.90384 249.71815 -388.60622 0 21800 -388.60815 -388.60815 -15.79965 -11.573313 -11.177646 -24.647991 -388.60815 0 21900 -388.60841 -388.60841 -3.8531247 -4.1495904 -3.1369722 -4.2728114 -388.60841 0 22000 -388.60841 -388.60841 0.046745931 0.063848136 0.01699242 0.059397237 -388.60841 0 22100 -388.60841 -388.60841 0.020474642 0.08268375 -0.045623484 0.024363658 -388.60841 0 22200 -388.60841 -388.60841 -0.00084790523 0.00028760131 -0.0027171129 -0.0001142041 -388.60841 0 22300 -388.60841 -388.60841 -0.00046595033 -0.00045298335 -0.0005524773 -0.00039239034 -388.60841 0 22400 -388.60841 -388.60841 -0.00060176302 -0.00046572888 -0.00072097573 -0.00061858446 -388.60841 0 22437 -388.60841 -388.60841 0.00018310552 0.00014774224 0.00022160223 0.00017997208 -388.60841 0 Loop time of 1.03064 on 1 procs for 673 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606223616 -388.608413554 -388.608413554 Force two-norm initial, final = 0.509989 4.27292e-07 Force max component initial, final = 0.378337 2.68854e-07 Final line search alpha, max atom move = 1 2.68854e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81297 | 0.81297 | 0.81297 | 0.0 | 78.88 Neigh | 0.060155 | 0.060155 | 0.060155 | 0.0 | 5.84 Comm | 0.019818 | 0.019818 | 0.019818 | 0.0 | 1.92 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.07 Other | | 0.1369 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22437 -388.60734 -388.60734 119.15631 186.12364 55.045282 116.30002 -388.60734 0 22500 -388.6078 -388.6078 1.6302194 1.1915115 1.0894054 2.6097411 -388.6078 0 22600 -388.60783 -388.60783 -0.38767423 -0.88420111 0.3114829 -0.59030449 -388.60783 0 22700 -388.60783 -388.60783 -0.62231129 -0.5413523 -0.77550098 -0.55008058 -388.60783 0 22800 -388.60783 -388.60783 -0.042894519 -0.046903029 -0.038783475 -0.042997055 -388.60783 0 22900 -388.60783 -388.60783 -0.0032742874 0.0068219869 -0.0089237408 -0.0077211083 -388.60783 0 23000 -388.60783 -388.60783 -0.00030565106 -1.1140654e-06 -0.00084206401 -7.3775098e-05 -388.60783 0 23032 -388.60783 -388.60783 -0.0015455854 -0.0014182697 -0.0018642464 -0.00135424 -388.60783 0 Loop time of 0.587039 on 1 procs for 595 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 = -388.607336745 -388.607826618 -388.607826618 Force two-norm initial, final = 0.276902 3.67947e-06 Force max component initial, final = 0.225785 2.2625e-06 Final line search alpha, max atom move = 1 2.2625e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49099 | 0.49099 | 0.49099 | 0.0 | 83.64 Neigh | 0.014434 | 0.014434 | 0.014434 | 0.0 | 2.46 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 2.94 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.10 Other | | 0.06364 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23032 -388.60777 -388.60777 15.642852 31.295264 0.35007258 15.283219 -388.60777 0 23100 -388.60777 -388.60777 0.12113233 0.71355791 -0.55396715 0.20380623 -388.60777 0 23200 -388.60777 -388.60777 0.17238567 0.16401113 0.17852064 0.17462524 -388.60777 0 23261 -388.60777 -388.60777 -0.047549116 -0.053603828 -0.045057696 -0.043985825 -388.60777 0 Loop time of 0.380135 on 1 procs for 229 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 = -388.607766078 -388.607774717 -388.607774717 Force two-norm initial, final = 0.0425134 0.00011121 Force max component initial, final = 0.0379781 6.50517e-05 Final line search alpha, max atom move = 1 6.50517e-05 Iterations, force evaluations = 229 458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2964 | 0.2964 | 0.2964 | 0.0 | 77.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010513 | 0.010513 | 0.010513 | 0.0 | 2.77 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.06 Other | | 0.07297 | | | 19.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23261 -388.60789 -388.60789 -99.426247 -142.76745 -58.386218 -97.125076 -388.60789 0 23300 -388.60816 -388.60816 -7.3758063 -8.7853789 -9.679345 -3.6626951 -388.60816 0 23400 -388.60822 -388.60822 0.46704045 2.1468235 0.47517434 -1.2208765 -388.60822 0 23500 -388.60822 -388.60822 0.18575614 0.18033259 0.22855265 0.1483832 -388.60822 0 23600 -388.60822 -388.60822 0.054966261 0.12830521 0.14388914 -0.10729556 -388.60822 0 23700 -388.60822 -388.60822 0.0013978061 0.0016458334 0.0031462433 -0.00059865833 -388.60822 0 23800 -388.60822 -388.60822 8.7373525e-05 -1.7806293e-05 0.00013811873 0.00014180814 -388.60822 0 23900 -388.60822 -388.60822 3.8085655e-06 -2.2787994e-06 -3.7516542e-06 1.745615e-05 -388.60822 0 24000 -388.60822 -388.60822 -2.0243029e-08 -3.8898605e-09 -1.6283014e-08 -4.0556212e-08 -388.60822 0 24100 -388.60822 -388.60822 1.328284e-09 -1.1585917e-09 5.6602303e-09 -5.1678652e-10 -388.60822 0 24138 -388.60822 -388.60822 4.3006003e-09 4.9351396e-09 6.6830739e-09 1.2835875e-09 -388.60822 0 Loop time of 0.858706 on 1 procs for 877 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 = -388.607893588 -388.608219528 -388.608219528 Force two-norm initial, final = 0.223121 1.02979e-11 Force max component initial, final = 0.173263 8.10784e-12 Final line search alpha, max atom move = 1 8.10784e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69311 | 0.69311 | 0.69311 | 0.0 | 80.72 Neigh | 0.055593 | 0.055593 | 0.055593 | 0.0 | 6.47 Comm | 0.028011 | 0.028011 | 0.028011 | 0.0 | 3.26 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.15 Other | | 0.08053 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24138 -388.60854 -388.60854 -179.77368 -251.94293 -110.81858 -176.55951 -388.60854 0 24200 -388.60962 -388.60962 29.013597 9.4384598 10.056477 67.545853 -388.60962 0 24300 -388.60973 -388.60973 -2.1396923 -2.9248422 -2.5414392 -0.95279548 -388.60973 0 24400 -388.60973 -388.60973 -1.4672456 -1.4523173 -3.7898074 0.84038795 -388.60973 0 24500 -388.60973 -388.60973 -0.21864668 -0.21394308 -0.23090989 -0.21108708 -388.60973 0 24600 -388.60973 -388.60973 -0.18093189 -0.51928933 -0.08162497 0.058118628 -388.60973 0 24700 -388.60973 -388.60973 -0.04083115 -0.12195918 0.024617006 -0.025151281 -388.60973 0 24800 -388.60973 -388.60973 -0.086123004 -0.098958255 -0.044340147 -0.11507061 -388.60973 0 24900 -388.60973 -388.60973 0.0012135891 0.001310635 0.0012258115 0.0011043207 -388.60973 0 25000 -388.60973 -388.60973 2.7015384e-07 1.2513249e-06 -1.793819e-07 -2.6148142e-07 -388.60973 0 25100 -388.60973 -388.60973 -1.3912399e-06 -2.0870007e-06 -2.6620245e-06 5.7530554e-07 -388.60973 0 25200 -388.60973 -388.60973 1.0675426e-08 1.726525e-08 6.4464885e-09 8.3145377e-09 -388.60973 0 25229 -388.60973 -388.60973 -1.903044e-09 -2.7173587e-09 -1.5198955e-09 -1.4718777e-09 -388.60973 0 Loop time of 0.984854 on 1 procs for 1091 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 = -388.608540842 -388.609734197 -388.609734197 Force two-norm initial, final = 0.400896 5.22073e-12 Force max component initial, final = 0.305667 3.29551e-12 Final line search alpha, max atom move = 1 3.29551e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82777 | 0.82777 | 0.82777 | 0.0 | 84.05 Neigh | 0.035041 | 0.035041 | 0.035041 | 0.0 | 3.56 Comm | 0.031298 | 0.031298 | 0.031298 | 0.0 | 3.18 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.11 Other | | 0.08945 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25229 -388.61373 -388.61373 -254.96723 -312.73181 -173.14599 -279.02389 -388.61373 0 25300 -388.61705 -388.61705 5.4626391 5.5773528 -5.087234 15.897799 -388.61705 0 25400 -388.6172 -388.6172 3.3900019 5.3596748 6.9914374 -2.1811066 -388.6172 0 25500 -388.61721 -388.61721 4.1893708 2.0157073 2.6661516 7.8862534 -388.61721 0 25600 -388.61721 -388.61721 -2.6387668 -5.1464829 -0.34288903 -2.4269284 -388.61721 0 25700 -388.61721 -388.61721 -0.047292313 -0.068313837 -0.026414269 -0.047148835 -388.61721 0 25800 -388.61721 -388.61721 -0.13395978 0.073870216 -0.50524639 0.029496831 -388.61721 0 25900 -388.61721 -388.61721 -0.026616414 -0.0080057096 -0.049373675 -0.022469857 -388.61721 0 26000 -388.61721 -388.61721 0.00110691 -0.007852155 0.052022564 -0.040849679 -388.61721 0 26100 -388.61721 -388.61721 2.2822732e-05 4.9804087e-05 8.9256972e-05 -7.0592862e-05 -388.61721 0 26200 -388.61721 -388.61721 2.0989965e-07 2.4071305e-07 2.9258626e-07 9.6399632e-08 -388.61721 0 26300 -388.61721 -388.61721 -6.5673319e-09 2.0398208e-09 -2.1320761e-08 -4.2105509e-10 -388.61721 0 26400 -388.61721 -388.61721 -1.0829622e-09 -5.5894629e-10 -2.8887519e-09 1.9881168e-10 -388.61721 0 26438 -388.61721 -388.61721 -5.1463235e-10 4.4525109e-09 4.576489e-10 -6.4540568e-09 -388.61721 0 Loop time of 1.57759 on 1 procs for 1209 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 = -388.613732943 -388.617212683 -388.617212683 Force two-norm initial, final = 0.559454 9.67968e-12 Force max component initial, final = 0.379204 7.82477e-12 Final line search alpha, max atom move = 1 7.82477e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 82.72 Neigh | 0.088993 | 0.088993 | 0.088993 | 0.0 | 5.64 Comm | 0.045477 | 0.045477 | 0.045477 | 0.0 | 2.88 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0012631 | 0.0012631 | 0.0012631 | 0.0 | 0.08 Other | | 0.1366 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15452 ave 15452 max 15452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15452 Ave neighs/atom = 133.207 Neighbor list builds = 190 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26438 -388.63243 -388.63243 -272.7609 -270.29174 -206.16204 -341.82893 -388.63243 0 26500 -388.63806 -388.63806 -30.807256 -34.842627 -36.944892 -20.634248 -388.63806 0 26600 -388.63875 -388.63875 -0.88586774 -0.50002224 -0.95788126 -1.1996997 -388.63875 0 26700 -388.63875 -388.63875 1.2487321 1.9938712 0.99525375 0.75707142 -388.63875 0 26800 -388.63876 -388.63876 -0.60588514 -0.63453947 -0.49875756 -0.68435839 -388.63876 0 26900 -388.63876 -388.63876 -0.029748849 -0.041596737 -0.078948365 0.031298556 -388.63876 0 27000 -388.63876 -388.63876 -0.69456884 -0.88205643 -0.79302786 -0.40862223 -388.63876 0 27100 -388.63876 -388.63876 -0.015495022 -0.0565776 -0.07520653 0.085299063 -388.63876 0 27200 -388.63876 -388.63876 -0.0034178056 0.0041494605 -0.0060811378 -0.0083217397 -388.63876 0 27247 -388.63876 -388.63876 -7.1088186e-06 1.4121262e-05 -1.4122474e-05 -2.1325244e-05 -388.63876 0 Loop time of 0.74054 on 1 procs for 809 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 = -388.632427681 -388.638755504 -388.638755504 Force two-norm initial, final = 0.602478 5.28077e-08 Force max component initial, final = 0.414118 2.58326e-08 Final line search alpha, max atom move = 1 2.58326e-08 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5987 | 0.5987 | 0.5987 | 0.0 | 80.85 Neigh | 0.04938 | 0.04938 | 0.04938 | 0.0 | 6.67 Comm | 0.024541 | 0.024541 | 0.024541 | 0.0 | 3.31 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.11 Other | | 0.06691 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27247 -388.67366 -388.67366 -299.56758 -193.86919 -204.47575 -500.3578 -388.67366 0 27300 -388.68568 -388.68568 2.7151058 4.3635194 2.7078147 1.0739833 -388.68568 0 27400 -388.68663 -388.68663 -3.0963128 -2.3490855 -3.0613696 -3.8784832 -388.68663 0 27500 -388.68664 -388.68664 0.013508634 0.16034916 0.6692436 -0.78906685 -388.68664 0 27600 -388.68664 -388.68664 0.024323817 -0.10173504 0.35004017 -0.17533368 -388.68664 0 27700 -388.68664 -388.68664 -0.00030309404 -0.00031597046 -0.00030525265 -0.00028805902 -388.68664 0 27800 -388.68664 -388.68664 1.3617399e-08 3.2872339e-07 4.6997182e-07 -7.5784302e-07 -388.68664 0 27900 -388.68664 -388.68664 1.9036189e-08 2.2865491e-08 -1.7953639e-08 5.2196714e-08 -388.68664 0 Loop time of 0.588588 on 1 procs for 653 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 = -388.673657033 -388.686643073 -388.686643073 Force two-norm initial, final = 0.723829 7.78931e-11 Force max component initial, final = 0.605504 6.31776e-11 Final line search alpha, max atom move = 1 6.31776e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46399 | 0.46399 | 0.46399 | 0.0 | 78.83 Neigh | 0.050848 | 0.050848 | 0.050848 | 0.0 | 8.64 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 3.44 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.05278 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 117 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 : 27900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27900 -388.75176 -388.75176 -288.48468 -99.969405 -165.37072 -600.11391 -388.75176 0 28000 -388.76166 -388.76166 -66.230179 -52.030746 -70.836543 -75.823248 -388.76166 0 28100 -388.76191 -388.76191 12.714004 11.828901 8.6055811 17.707528 -388.76191 0 28200 -388.76192 -388.76192 -2.3439708 -3.4880508 -3.7068571 0.16299555 -388.76192 0 28300 -388.76193 -388.76193 1.5968054 1.8124762 1.6775427 1.3003973 -388.76193 0 28400 -388.76193 -388.76193 0.94024873 0.78526453 1.0389949 0.99648673 -388.76193 0 28500 -388.76193 -388.76193 -0.028236477 0.0079204148 -0.054566797 -0.03806305 -388.76193 0 28600 -388.76193 -388.76193 -0.020646016 -0.061990031 0.12897373 -0.12892175 -388.76193 0 28645 -388.76193 -388.76193 0.066182819 0.077560276 0.071254522 0.04973366 -388.76193 0 Loop time of 0.803567 on 1 procs for 745 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 = -388.751755655 -388.761929778 -388.761929778 Force two-norm initial, final = 0.792257 0.000144944 Force max component initial, final = 0.725176 9.36069e-05 Final line search alpha, max atom move = 1 9.36069e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54726 | 0.54726 | 0.54726 | 0.0 | 68.10 Neigh | 0.16518 | 0.16518 | 0.16518 | 0.0 | 20.56 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 3.61 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.10 Other | | 0.06116 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 305 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28645 -388.84746 -388.84746 -306.56026 -97.655797 -165.18581 -656.83916 -388.84746 0 28700 -388.85584 -388.85584 4.0899235 45.458762 -13.738951 -19.45004 -388.85584 0 28800 -388.8563 -388.8563 0.032837171 -0.94744616 0.97792902 0.068028651 -388.8563 0 28900 -388.85631 -388.85631 -0.087243888 -0.13013723 -0.56818903 0.4365946 -388.85631 0 29000 -388.85631 -388.85631 -0.020364823 -0.037326937 0.0096605039 -0.033428035 -388.85631 0 29100 -388.85631 -388.85631 -0.00041930955 -0.0030867998 0.0019509056 -0.00012203454 -388.85631 0 29200 -388.85631 -388.85631 -6.6679391e-05 -0.00018536187 -8.163551e-05 6.6959207e-05 -388.85631 0 29300 -388.85631 -388.85631 -2.5679658e-06 -2.842773e-06 -1.9704686e-06 -2.8906557e-06 -388.85631 0 29400 -388.85631 -388.85631 -4.5048092e-07 1.7262008e-08 -4.5585945e-07 -9.1284531e-07 -388.85631 0 29459 -388.85631 -388.85631 4.0935717e-09 -4.8838106e-09 1.5807376e-08 1.3571497e-09 -388.85631 0 Loop time of 1.13174 on 1 procs for 814 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 = -388.847458345 -388.856305264 -388.856305264 Force two-norm initial, final = 0.859264 2.81717e-11 Force max component initial, final = 0.792914 1.90669e-11 Final line search alpha, max atom move = 1 1.90669e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94052 | 0.94052 | 0.94052 | 0.0 | 83.10 Neigh | 0.04329 | 0.04329 | 0.04329 | 0.0 | 3.83 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 2.09 Output | 0.015817 | 0.015817 | 0.015817 | 0.0 | 1.40 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.07 Other | | 0.1076 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 29459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29459 -388.95673 -388.95673 -337.45705 -107.64152 -174.77288 -729.95674 -388.95673 0 29500 -388.96567 -388.96567 -45.703533 -43.738589 -25.916029 -67.45598 -388.96567 0 29600 -388.96609 -388.96609 -15.110032 -26.769014 -12.906659 -5.6544237 -388.96609 0 29700 -388.96612 -388.96612 3.2987215 8.5968125 4.6965366 -3.3971847 -388.96612 0 29800 -388.96612 -388.96612 -5.2419005 -5.9149738 -5.266404 -4.5443239 -388.96612 0 29900 -388.96612 -388.96612 -1.8441412 -1.8506262 -1.6844632 -1.9973343 -388.96612 0 30000 -388.96612 -388.96612 0.62071572 0.61730027 0.55324153 0.69160536 -388.96612 0 30100 -388.96612 -388.96612 -0.93255822 -0.90008224 -0.93492507 -0.96266736 -388.96612 0 30200 -388.96612 -388.96612 0.0032515095 -0.0054532652 0.0093407145 0.0058670791 -388.96612 0 30300 -388.96612 -388.96612 -0.0009606906 -0.0015543893 0.001244802 -0.0025724845 -388.96612 0 30400 -388.96612 -388.96612 1.1544254e-05 3.8200244e-05 -4.4087009e-05 4.0519527e-05 -388.96612 0 30500 -388.96612 -388.96612 2.2418619e-07 5.7768803e-06 -1.5857339e-06 -3.5185879e-06 -388.96612 0 30600 -388.96612 -388.96612 8.2972708e-09 1.3837872e-08 3.5542831e-09 7.4996569e-09 -388.96612 0 30604 -388.96612 -388.96612 3.8624815e-09 -4.4028772e-09 3.4391545e-09 1.2551167e-08 -388.96612 0 Loop time of 1.47548 on 1 procs for 1145 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 = -388.956730884 -388.966124717 -388.966124717 Force two-norm initial, final = 0.952659 3.12347e-11 Force max component initial, final = 0.880466 1.5142e-11 Final line search alpha, max atom move = 1 1.5142e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 76.12 Neigh | 0.14728 | 0.14728 | 0.14728 | 0.0 | 9.98 Comm | 0.064766 | 0.064766 | 0.064766 | 0.0 | 4.39 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.08 Other | | 0.1389 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 301 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 : 30604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30604 -389.07787 -389.07787 -324.3416 -70.733065 -152.22286 -750.06887 -389.07787 0 30700 -389.08712 -389.08712 7.9507172 11.652449 10.21121 1.9884926 -389.08712 0 30800 -389.08715 -389.08715 0.71003554 0.33732241 0.2964391 1.4963451 -389.08715 0 30900 -389.08715 -389.08715 0.25600378 0.44414371 -0.69971012 1.0235777 -389.08715 0 31000 -389.08715 -389.08715 1.3600749 1.1571013 1.6024587 1.3206647 -389.08715 0 31100 -389.08715 -389.08715 0.011829254 0.060123318 -0.03327302 0.0086374631 -389.08715 0 31200 -389.08715 -389.08715 0.065189862 0.11005925 0.044113254 0.041397088 -389.08715 0 31300 -389.08715 -389.08715 0.0066996895 0.0084202394 0.0048581924 0.0068206368 -389.08715 0 31355 -389.08715 -389.08715 -0.005495748 0.002157925 -0.01502612 -0.003619049 -389.08715 0 Loop time of 0.90056 on 1 procs for 751 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 = -389.0778732 -389.087154124 -389.087154124 Force two-norm initial, final = 0.969576 1.99738e-05 Force max component initial, final = 0.904055 1.81016e-05 Final line search alpha, max atom move = 1 1.81016e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 78.81 Neigh | 0.034775 | 0.034775 | 0.034775 | 0.0 | 3.86 Comm | 0.035338 | 0.035338 | 0.035338 | 0.0 | 3.92 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00073361 | 0.00073361 | 0.00073361 | 0.0 | 0.08 Other | | 0.1198 | | | 13.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31355 -389.20383 -389.20383 -277.26491 -31.978862 -95.987843 -703.82803 -389.20383 0 31400 -389.21202 -389.21202 52.39379 74.427776 89.549549 -6.7959544 -389.21202 0 31500 -389.21234 -389.21234 -5.8796123 -9.178198 -8.7749351 0.31429605 -389.21234 0 31600 -389.21236 -389.21236 6.6149167 7.7893128 7.9474212 4.108016 -389.21236 0 31700 -389.21236 -389.21236 -2.8230597 -2.5546232 -2.5273682 -3.3871877 -389.21236 0 31800 -389.21236 -389.21236 0.7623204 0.92207119 0.68979867 0.67509134 -389.21236 0 31900 -389.21236 -389.21236 0.13135396 0.16332863 0.10791661 0.12281663 -389.21236 0 32000 -389.21236 -389.21236 0.11335757 0.16040959 0.19474961 -0.015086473 -389.21236 0 32100 -389.21236 -389.21236 -0.00095896004 0.0021748395 -0.014874681 0.0098229613 -389.21236 0 32200 -389.21236 -389.21236 2.8020173e-05 -4.4909657e-05 0.00021799167 -8.9021489e-05 -389.21236 0 32300 -389.21236 -389.21236 3.2049067e-05 3.5916082e-05 2.9368899e-05 3.0862219e-05 -389.21236 0 32400 -389.21236 -389.21236 8.0788863e-08 8.3152547e-08 1.7164014e-07 -1.2426094e-08 -389.21236 0 32500 -389.21236 -389.21236 -7.2554823e-10 9.8477324e-10 2.3353159e-09 -5.4967339e-09 -389.21236 0 32540 -389.21236 -389.21236 1.2867561e-08 1.1197225e-08 2.5575427e-08 1.8300316e-09 -389.21236 0 Loop time of 1.03262 on 1 procs for 1185 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 = -389.203834702 -389.212357615 -389.212357615 Force two-norm initial, final = 0.905665 3.40781e-11 Force max component initial, final = 0.847805 3.07955e-11 Final line search alpha, max atom move = 1 3.07955e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79375 | 0.79375 | 0.79375 | 0.0 | 76.87 Neigh | 0.11491 | 0.11491 | 0.11491 | 0.0 | 11.13 Comm | 0.035783 | 0.035783 | 0.035783 | 0.0 | 3.47 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.11 Other | | 0.08685 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 286 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 : 32540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32540 -389.32634 -389.32634 -216.64004 -47.796859 -12.093797 -590.02947 -389.32634 0 32600 -389.33269 -389.33269 -0.23316602 -0.11325744 -1.1968616 0.61062094 -389.33269 0 32700 -389.33275 -389.33275 -0.041517832 -1.3233747 -0.1728304 1.3716516 -389.33275 0 32800 -389.33276 -389.33276 0.74273085 1.0518466 0.59092406 0.58542194 -389.33276 0 32900 -389.33276 -389.33276 -0.1694086 -0.23141039 0.20559086 -0.48240626 -389.33276 0 33000 -389.33276 -389.33276 -0.14987095 -0.12362154 -0.19085546 -0.13513585 -389.33276 0 33100 -389.33276 -389.33276 -0.0030157051 -0.0034813389 -0.0026077164 -0.00295806 -389.33276 0 33200 -389.33276 -389.33276 -0.00010133307 -8.8886917e-05 -0.00011130994 -0.00010380235 -389.33276 0 33300 -389.33276 -389.33276 1.3857212e-07 3.6704251e-07 -9.6077578e-08 1.4475144e-07 -389.33276 0 33320 -389.33276 -389.33276 -6.2986873e-08 2.1585243e-07 5.679533e-08 -4.6160838e-07 -389.33276 0 Loop time of 0.660462 on 1 procs for 780 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326337533 -389.33275562 -389.33275562 Force two-norm initial, final = 0.765059 6.19238e-10 Force max component initial, final = 0.710414 5.55939e-10 Final line search alpha, max atom move = 1 5.55939e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54826 | 0.54826 | 0.54826 | 0.0 | 83.01 Neigh | 0.032817 | 0.032817 | 0.032817 | 0.0 | 4.97 Comm | 0.020113 | 0.020113 | 0.020113 | 0.0 | 3.05 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.11 Other | | 0.05838 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33320 -389.43386 -389.43386 -179.33236 -103.51257 40.392966 -474.87747 -389.43386 0 33400 -389.43838 -389.43838 11.460778 12.674801 19.87171 1.8358229 -389.43838 0 33500 -389.4384 -389.4384 0.08884518 0.11196833 0.16306042 -0.008493215 -389.4384 0 33600 -389.4384 -389.4384 0.98711531 1.2411334 0.74592175 0.97429079 -389.4384 0 33700 -389.4384 -389.4384 0.036029383 0.016047606 0.024704422 0.067336121 -389.4384 0 33800 -389.4384 -389.4384 -1.7531914e-05 8.5783731e-06 5.4780273e-06 -6.6652142e-05 -389.4384 0 33900 -389.4384 -389.4384 7.0008361e-07 7.1585267e-07 6.5180707e-07 7.3259108e-07 -389.4384 0 33993 -389.4384 -389.4384 -1.6988925e-09 -2.4746465e-09 3.1700042e-11 -2.6537311e-09 -389.4384 0 Loop time of 0.597378 on 1 procs for 673 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 = -389.433863972 -389.438402773 -389.438402773 Force two-norm initial, final = 0.634699 1.15722e-11 Force max component initial, final = 0.571612 3.19501e-12 Final line search alpha, max atom move = 1 3.19501e-12 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49198 | 0.49198 | 0.49198 | 0.0 | 82.36 Neigh | 0.033623 | 0.033623 | 0.033623 | 0.0 | 5.63 Comm | 0.018189 | 0.018189 | 0.018189 | 0.0 | 3.04 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.05283 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 85 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33993 -389.51967 -389.51967 -169.71435 -172.43822 39.214147 -375.91897 -389.51967 0 34000 -389.52216 -389.52216 -3.6908719 -39.522706 24.509214 3.9408767 -389.52216 0 34100 -389.52276 -389.52276 -6.5228295 -4.7760862 -6.3351234 -8.4572788 -389.52276 0 34200 -389.52276 -389.52276 0.28882482 0.2473587 0.36615888 0.25295688 -389.52276 0 34300 -389.52276 -389.52276 0.22175331 0.4650838 0.0063645304 0.1938116 -389.52276 0 34400 -389.52276 -389.52276 -0.023355515 -0.021810652 -0.026545944 -0.021709951 -389.52276 0 34500 -389.52276 -389.52276 1.1596757e-08 -8.6606537e-05 1.6576473e-05 7.0064855e-05 -389.52276 0 34600 -389.52276 -389.52276 -3.0842325e-09 -2.0805476e-07 -3.7325287e-08 2.3612735e-07 -389.52276 0 34700 -389.52276 -389.52276 -1.9015148e-08 -1.2369411e-08 -2.1668461e-08 -2.3007572e-08 -389.52276 0 34800 -389.52276 -389.52276 -1.0037692e-09 -4.0100541e-10 -4.2893706e-11 -2.5674086e-09 -389.52276 0 34851 -389.52276 -389.52276 -4.1836874e-09 -8.6129696e-09 1.8757202e-10 -4.1256647e-09 -389.52276 0 Loop time of 0.738884 on 1 procs for 858 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 = -389.519669295 -389.522758963 -389.522758963 Force two-norm initial, final = 0.537939 1.17313e-11 Force max component initial, final = 0.452407 1.03641e-11 Final line search alpha, max atom move = 1 1.03641e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63141 | 0.63141 | 0.63141 | 0.0 | 85.45 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 2.67 Comm | 0.021359 | 0.021359 | 0.021359 | 0.0 | 2.89 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.12 Other | | 0.06535 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34851 -389.58094 -389.58094 -132.51432 -167.00994 30.94786 -261.48089 -389.58094 0 34900 -389.58251 -389.58251 -0.40282641 2.2155523 -1.2810912 -2.1429404 -389.58251 0 35000 -389.58253 -389.58253 0.14470967 0.061263111 0.06814271 0.30472319 -389.58253 0 35100 -389.58253 -389.58253 -0.0099336935 -0.073619705 -0.17147913 0.21529775 -389.58253 0 35200 -389.58253 -389.58253 -0.30760541 -0.10373571 -0.24628581 -0.57279472 -389.58253 0 35300 -389.58253 -389.58253 -0.067005181 -0.070155777 -0.030238767 -0.100621 -389.58253 0 35400 -389.58253 -389.58253 0.00030251138 0.0032672246 -0.0011035748 -0.0012561156 -389.58253 0 35500 -389.58253 -389.58253 0.00017090787 0.00018960828 0.00016088792 0.0001622274 -389.58253 0 35600 -389.58253 -389.58253 8.8437677e-07 7.4314665e-07 8.2619261e-07 1.083791e-06 -389.58253 0 35700 -389.58253 -389.58253 3.7401923e-09 -7.0188095e-10 1.3096364e-08 -1.1739058e-09 -389.58253 0 35745 -389.58253 -389.58253 -2.7712202e-09 -2.9991152e-09 -1.498921e-09 -3.8156243e-09 -389.58253 0 Loop time of 0.757498 on 1 procs for 894 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 = -389.580941885 -389.582534499 -389.582534499 Force two-norm initial, final = 0.400083 7.30158e-12 Force max component initial, final = 0.314625 4.59146e-12 Final line search alpha, max atom move = 1 4.59146e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64897 | 0.64897 | 0.64897 | 0.0 | 85.67 Neigh | 0.009743 | 0.009743 | 0.009743 | 0.0 | 1.29 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 3.06 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.12 Other | | 0.07449 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35745 -389.6163 -389.6163 -71.208914 -113.99897 21.419608 -121.04738 -389.6163 0 35800 -389.6167 -389.6167 3.3184761 2.3388918 4.8688678 2.7476687 -389.6167 0 35900 -389.6167 -389.6167 0.016264025 0.1212056 -0.047904928 -0.024508594 -389.6167 0 36000 -389.6167 -389.6167 0.015725998 0.025558426 -0.023019581 0.044639148 -389.6167 0 36100 -389.6167 -389.6167 -0.028903798 -0.028938815 -0.029229514 -0.028543066 -389.6167 0 36200 -389.6167 -389.6167 -3.4595409e-05 -3.5114288e-05 -3.5219052e-05 -3.3452887e-05 -389.6167 0 36300 -389.6167 -389.6167 6.2016964e-08 4.4576458e-08 9.9930355e-08 4.1544078e-08 -389.6167 0 36394 -389.6167 -389.6167 -8.2189151e-10 1.4618078e-10 6.8505052e-10 -3.2969058e-09 -389.6167 0 Loop time of 0.580168 on 1 procs for 649 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.616302186 -389.616704975 -389.616704975 Force two-norm initial, final = 0.21318 4.2088e-12 Force max component initial, final = 0.145626 3.96642e-12 Final line search alpha, max atom move = 1 3.96642e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49728 | 0.49728 | 0.49728 | 0.0 | 85.71 Neigh | 0.0087147 | 0.0087147 | 0.0087147 | 0.0 | 1.50 Comm | 0.017308 | 0.017308 | 0.017308 | 0.0 | 2.98 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.13 Other | | 0.05599 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36394 -389.62688 -389.62688 -19.470166 -61.247273 30.896683 -28.059907 -389.62688 0 36400 -389.6269 -389.6269 -15.430748 -10.443166 -20.538029 -15.311048 -389.6269 0 36500 -389.62691 -389.62691 0.05931139 0.30413027 -0.11412494 -0.012071152 -389.62691 0 36600 -389.62691 -389.62691 0.10576078 0.093086224 0.14883482 0.075361309 -389.62691 0 36700 -389.62691 -389.62691 0.0011563207 -7.0669609e-05 -0.001296589 0.0048362208 -389.62691 0 36800 -389.62691 -389.62691 2.1291747e-06 2.0589538e-06 2.3551065e-06 1.9734639e-06 -389.62691 0 36900 -389.62691 -389.62691 4.5354093e-11 -4.2985585e-10 -8.7198687e-10 1.437905e-09 -389.62691 0 36977 -389.62691 -389.62691 -5.9547561e-09 2.4813556e-09 -1.1731392e-08 -8.6142319e-09 -389.62691 0 Loop time of 0.543912 on 1 procs for 583 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 = -389.62687903 -389.626908579 -389.626908579 Force two-norm initial, final = 0.0909345 1.83194e-11 Force max component initial, final = 0.073677 1.41108e-11 Final line search alpha, max atom move = 1 1.41108e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48141 | 0.48141 | 0.48141 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 2.62 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.11 Other | | 0.04754 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 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 : 36977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36977 -389.62323 -389.62323 7.1258762 2.9111608 8.8103648 9.6561028 -389.62323 0 37000 -389.62323 -389.62323 0.084380628 0.097380691 -0.33582199 0.49158319 -389.62323 0 37100 -389.62323 -389.62323 -0.05388745 -0.063456767 -0.050659187 -0.047546397 -389.62323 0 37200 -389.62323 -389.62323 -0.00026130198 -0.00026879164 -0.0001930986 -0.00032201569 -389.62323 0 37300 -389.62323 -389.62323 -2.3547851e-05 7.3707024e-05 -2.7517542e-05 -0.00011683304 -389.62323 0 37400 -389.62323 -389.62323 -3.986146e-07 -3.5390269e-07 -3.4036452e-07 -5.015766e-07 -389.62323 0 37432 -389.62323 -389.62323 4.0067932e-08 2.1840645e-07 -8.3725734e-08 -1.4476922e-08 -389.62323 0 Loop time of 0.361096 on 1 procs for 455 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.623225189 -389.623228469 -389.623228469 Force two-norm initial, final = 0.0173705 2.82402e-10 Force max component initial, final = 0.0116155 2.62727e-10 Final line search alpha, max atom move = 1 2.62727e-10 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31042 | 0.31042 | 0.31042 | 0.0 | 85.97 Neigh | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.49 Comm | 0.011194 | 0.011194 | 0.011194 | 0.0 | 3.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.03 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.12 Other | | 0.03717 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37432 -389.6113 -389.6113 16.77791 -21.845797 47.92678 24.252746 -389.6113 0 37500 -389.61133 -389.61133 0.11216275 0.14580897 0.11008583 0.080593441 -389.61133 0 37600 -389.61133 -389.61133 0.0022471394 0.0022376878 0.0018168078 0.0026869226 -389.61133 0 37700 -389.61133 -389.61133 2.878533e-05 2.6691474e-05 1.5474631e-05 4.4189885e-05 -389.61133 0 37800 -389.61133 -389.61133 -5.484074e-06 -6.0048292e-06 -5.920343e-06 -4.5270497e-06 -389.61133 0 37900 -389.61133 -389.61133 2.9359978e-09 -7.6009033e-09 5.1076297e-09 1.1301267e-08 -389.61133 0 37969 -389.61133 -389.61133 2.4685599e-09 6.4132773e-10 2.0419882e-09 4.7223638e-09 -389.61133 0 Loop time of 0.534329 on 1 procs for 537 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 = -389.611303825 -389.611332919 -389.611332919 Force two-norm initial, final = 0.0722898 1.07829e-11 Force max component initial, final = 0.0576523 5.68066e-12 Final line search alpha, max atom move = 1 5.68066e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44475 | 0.44475 | 0.44475 | 0.0 | 83.24 Neigh | 0.0023 | 0.0023 | 0.0023 | 0.0 | 0.43 Comm | 0.014004 | 0.014004 | 0.014004 | 0.0 | 2.62 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.11 Other | | 0.07259 | | | 13.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37969 -389.58234 -389.58234 4.5565185 -65.012314 65.817396 12.864473 -389.58234 0 38000 -389.58243 -389.58243 0.027190297 -1.281311 0.93020087 0.43268105 -389.58243 0 38100 -389.58243 -389.58243 0.24666466 0.60849566 -0.058072045 0.18957036 -389.58243 0 38200 -389.58243 -389.58243 -0.0062268115 -0.10702494 -0.019192414 0.10753692 -389.58243 0 38300 -389.58243 -389.58243 -0.057449895 -0.054481691 -0.037511662 -0.080356331 -389.58243 0 38400 -389.58243 -389.58243 -1.5737751e-05 -1.0291057e-06 -1.0385094e-05 -3.5799052e-05 -389.58243 0 38500 -389.58243 -389.58243 2.1537061e-08 -5.9884092e-08 4.867127e-08 7.5824006e-08 -389.58243 0 38572 -389.58243 -389.58243 2.7900514e-09 -1.4963881e-09 4.7980171e-09 5.0685251e-09 -389.58243 0 Loop time of 0.483376 on 1 procs for 603 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 = -389.582341368 -389.58243388 -389.58243388 Force two-norm initial, final = 0.118228 1.81383e-11 Force max component initial, final = 0.079175 6.09715e-12 Final line search alpha, max atom move = 1 6.09715e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4186 | 0.4186 | 0.4186 | 0.0 | 86.60 Neigh | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.30 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.13 Other | | 0.04786 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38572 -389.54362 -389.54362 -0.4691603 -86.507125 87.757528 -2.6578839 -389.54362 0 38600 -389.54379 -389.54379 0.69464387 0.089336269 1.3448526 0.64974277 -389.54379 0 38700 -389.54379 -389.54379 -0.00034434453 -0.011328857 0.01505226 -0.0047564372 -389.54379 0 38800 -389.54379 -389.54379 -1.5707731e-06 -1.5703475e-06 -1.5541015e-06 -1.5878702e-06 -389.54379 0 38900 -389.54379 -389.54379 -5.6816054e-09 1.4598269e-08 -9.2277007e-09 -2.2415385e-08 -389.54379 0 39000 -389.54379 -389.54379 2.0660717e-09 -1.7980103e-08 6.372945e-09 1.7805373e-08 -389.54379 0 39084 -389.54379 -389.54379 2.6989863e-09 4.0822155e-09 9.3944128e-10 3.0753023e-09 -389.54379 0 Loop time of 0.800386 on 1 procs for 512 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.543615164 -389.543789009 -389.543789009 Force two-norm initial, final = 0.157143 6.76678e-12 Force max component initial, final = 0.105569 4.91134e-12 Final line search alpha, max atom move = 1 4.91134e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72511 | 0.72511 | 0.72511 | 0.0 | 90.60 Neigh | 0.0014997 | 0.0014997 | 0.0014997 | 0.0 | 0.19 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 2.73 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06 Other | | 0.05131 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39084 -389.50148 -389.50148 37.935745 -19.310639 107.05582 26.062054 -389.50148 0 39100 -389.50173 -389.50173 -0.65418778 -0.42315341 -1.7223386 0.18292867 -389.50173 0 39200 -389.50173 -389.50173 0.35654012 0.42392369 0.13626859 0.50942809 -389.50173 0 39300 -389.50173 -389.50173 0.051580234 0.030736882 0.047116743 0.076887076 -389.50173 0 39400 -389.50173 -389.50173 0.0039406264 0.013281253 -0.0058641142 0.00440474 -389.50173 0 39500 -389.50173 -389.50173 -0.00021069446 -0.00079373784 0.0014771602 -0.0013155057 -389.50173 0 39600 -389.50173 -389.50173 -8.8463016e-07 -1.1557206e-06 -1.6104615e-06 1.1229163e-07 -389.50173 0 39700 -389.50173 -389.50173 -1.2508714e-09 -1.2113349e-09 -1.1000873e-09 -1.4411919e-09 -389.50173 0 39800 -389.50173 -389.50173 -4.6688796e-09 -4.4595344e-09 -4.3293581e-09 -5.2177464e-09 -389.50173 0 39900 -389.50173 -389.50173 1.7389159e-09 7.539992e-09 -1.4321681e-10 -2.1800274e-09 -389.50173 0 40000 -389.50173 -389.50173 1.2271843e-10 9.1581898e-11 1.1581931e-10 1.6075409e-10 -389.50173 0 40063 -389.50173 -389.50173 1.434809e-09 2.075188e-09 1.2931733e-09 9.3606573e-10 -389.50173 0 Loop time of 1.00893 on 1 procs for 979 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 = -389.501481198 -389.501731223 -389.501731223 Force two-norm initial, final = 0.148365 3.35596e-12 Force max component initial, final = 0.128784 2.49661e-12 Final line search alpha, max atom move = 1 2.49661e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87274 | 0.87274 | 0.87274 | 0.0 | 86.50 Neigh | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 0.22 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 2.56 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.10 Other | | 0.1069 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40063 -389.45981 -389.45981 150.25954 171.20953 116.94667 162.62243 -389.45981 0 40100 -389.46035 -389.46035 -3.9471566 -5.6252728 -6.6117367 0.39553962 -389.46035 0 40200 -389.46036 -389.46036 -0.082564265 -0.39895771 0.60868648 -0.45742157 -389.46036 0 40300 -389.46037 -389.46037 0.043617883 -0.062406306 0.10315939 0.090100568 -389.46037 0 40324 -389.46037 -389.46037 -0.0046159869 0.021867989 -0.035274979 -0.00044097127 -389.46037 0 Loop time of 0.231206 on 1 procs for 261 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 = -389.459811989 -389.460365016 -389.460365016 Force two-norm initial, final = 0.326668 5.19763e-05 Force max component initial, final = 0.205969 4.24463e-05 Final line search alpha, max atom move = 1 4.24463e-05 Iterations, force evaluations = 261 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18638 | 0.18638 | 0.18638 | 0.0 | 80.61 Neigh | 0.01555 | 0.01555 | 0.01555 | 0.0 | 6.73 Comm | 0.0074503 | 0.0074503 | 0.0074503 | 0.0 | 3.22 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.11 Other | | 0.0215 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40324 -389.42145 -389.42145 272.76372 352.72918 106.84436 358.71764 -389.42145 0 40400 -389.42272 -389.42272 -0.80694237 -6.620834 -2.867847 7.0678539 -389.42272 0 40500 -389.42273 -389.42273 -0.16338509 0.67716963 -1.5171703 0.34984541 -389.42273 0 40600 -389.42274 -389.42274 -0.60505365 0.66578022 -0.89731095 -1.5836302 -389.42274 0 40700 -389.42274 -389.42274 0.067935096 0.39205103 -0.26738177 0.079136023 -389.42274 0 40800 -389.42274 -389.42274 0.0015448105 0.0023724978 0.00068670953 0.001575224 -389.42274 0 40900 -389.42274 -389.42274 -0.00062747386 -0.00053714683 -0.00062911046 -0.0007161643 -389.42274 0 41000 -389.42274 -389.42274 1.7255735e-05 1.4593541e-05 2.0448659e-05 1.6725004e-05 -389.42274 0 41100 -389.42274 -389.42274 1.9824389e-07 3.5222009e-07 1.075035e-07 1.3500808e-07 -389.42274 0 41106 -389.42274 -389.42274 6.1951346e-08 1.1032993e-07 7.3076571e-08 2.4475363e-09 -389.42274 0 Loop time of 0.698529 on 1 procs for 782 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 = -389.421445631 -389.422736038 -389.422736038 Force two-norm initial, final = 0.626481 1.69546e-10 Force max component initial, final = 0.431628 1.32759e-10 Final line search alpha, max atom move = 1 1.32759e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57195 | 0.57195 | 0.57195 | 0.0 | 81.88 Neigh | 0.034627 | 0.034627 | 0.034627 | 0.0 | 4.96 Comm | 0.023965 | 0.023965 | 0.023965 | 0.0 | 3.43 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.12 Other | | 0.06701 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41106 -389.38899 -389.38899 292.10105 332.77084 76.052792 467.47952 -389.38899 0 41200 -389.3906 -389.3906 12.881905 13.35397 8.8752744 16.41647 -389.3906 0 41300 -389.3906 -389.3906 0.056363268 0.1322663 0.073296299 -0.036472798 -389.3906 0 41400 -389.3906 -389.3906 0.017967952 -0.030699621 0.037729547 0.046873931 -389.3906 0 41500 -389.3906 -389.3906 0.089575933 0.095150045 0.079195105 0.094382648 -389.3906 0 41526 -389.3906 -389.3906 0.00025172309 9.8866748e-05 -0.0020594763 0.0027157788 -389.3906 0 Loop time of 0.46819 on 1 procs for 420 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 = -389.388989082 -389.390603888 -389.390603888 Force two-norm initial, final = 0.702507 5.95951e-06 Force max component initial, final = 0.562694 3.26882e-06 Final line search alpha, max atom move = 1 3.26882e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36735 | 0.36735 | 0.36735 | 0.0 | 78.46 Neigh | 0.038707 | 0.038707 | 0.038707 | 0.0 | 8.27 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 2.60 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.09 Other | | 0.04946 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41526 -389.36443 -389.36443 253.09998 220.13946 42.367546 496.79292 -389.36443 0 41600 -389.3659 -389.3659 10.705234 14.781307 3.5231503 13.811245 -389.3659 0 41700 -389.36596 -389.36596 5.0732411 1.4733914 7.4290404 6.3172915 -389.36596 0 41800 -389.36596 -389.36596 -0.29912915 -0.26346844 -0.12738945 -0.50652957 -389.36596 0 41900 -389.36596 -389.36596 -0.042091586 0.24274934 0.19103896 -0.56006306 -389.36596 0 41907 -389.36596 -389.36596 0.011648431 0.01830912 0.025614498 -0.0089783257 -389.36596 0 Loop time of 0.349809 on 1 procs for 381 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 = -389.364428817 -389.365961043 -389.365961043 Force two-norm initial, final = 0.660372 6.71766e-05 Force max component initial, final = 0.598208 3.08627e-05 Final line search alpha, max atom move = 1 3.08627e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26667 | 0.26667 | 0.26667 | 0.0 | 76.23 Neigh | 0.03858 | 0.03858 | 0.03858 | 0.0 | 11.03 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 3.51 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.04 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.11 Other | | 0.03174 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 41907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41907 -389.34755 -389.34755 164.74445 53.746191 7.1914954 433.29565 -389.34755 0 42000 -389.34854 -389.34854 -15.445273 -10.398922 -45.430335 9.4934391 -389.34854 0 42100 -389.34858 -389.34858 -0.099072958 -0.36331729 0.031051759 0.035046659 -389.34858 0 42200 -389.34858 -389.34858 -0.64922836 -0.68327963 -0.57055827 -0.69384717 -389.34858 0 42300 -389.34858 -389.34858 -0.012075989 -0.0085963605 -0.024977061 -0.0026545446 -389.34858 0 42400 -389.34858 -389.34858 -0.00020017143 -0.0025749031 0.0067815048 -0.004807116 -389.34858 0 42451 -389.34858 -389.34858 2.4223231e-05 5.8230084e-05 -1.7585231e-05 3.2024841e-05 -389.34858 0 Loop time of 0.589216 on 1 procs for 544 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 = -389.347551574 -389.348578345 -389.348578345 Force two-norm initial, final = 0.528382 9.18607e-08 Force max component initial, final = 0.521925 7.01627e-08 Final line search alpha, max atom move = 1 7.01627e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42862 | 0.42862 | 0.42862 | 0.0 | 72.74 Neigh | 0.084263 | 0.084263 | 0.084263 | 0.0 | 14.30 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 2.95 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.10 Other | | 0.05826 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42451 -389.33616 -389.33616 71.143311 -119.62916 -29.983263 363.04236 -389.33616 0 42500 -389.33687 -389.33687 22.370605 8.9884001 20.244832 37.878583 -389.33687 0 42600 -389.3369 -389.3369 0.14596662 1.0839092 1.3114136 -1.957423 -389.3369 0 42700 -389.3369 -389.3369 -0.074560603 0.12792721 -0.33213089 -0.019478125 -389.3369 0 42800 -389.3369 -389.3369 -0.019838891 -0.3648141 0.38588789 -0.080590464 -389.3369 0 42900 -389.3369 -389.3369 -0.011839691 0.025037698 -0.020069133 -0.040487639 -389.3369 0 42921 -389.3369 -389.3369 0.013957131 0.010189738 0.018899917 0.012781738 -389.3369 0 Loop time of 0.512403 on 1 procs for 470 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336155038 -389.336899091 -389.336899091 Force two-norm initial, final = 0.463875 3.03006e-05 Force max component initial, final = 0.437401 2.2777e-05 Final line search alpha, max atom move = 1 2.2777e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41513 | 0.41513 | 0.41513 | 0.0 | 81.02 Neigh | 0.030857 | 0.030857 | 0.030857 | 0.0 | 6.02 Comm | 0.014066 | 0.014066 | 0.014066 | 0.0 | 2.75 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.05177 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42921 -389.32912 -389.32912 -7.5308789 -235.68723 -62.895294 275.98989 -389.32912 0 43000 -389.32963 -389.32963 0.82451552 0.85046549 0.87719929 0.74588177 -389.32963 0 43100 -389.32963 -389.32963 0.032131167 0.028581269 0.019498831 0.048313402 -389.32963 0 43200 -389.32963 -389.32963 0.022769982 0.03037603 0.027780774 0.010153142 -389.32963 0 43300 -389.32963 -389.32963 0.012763652 0.013718902 0.023385846 0.001186208 -389.32963 0 43400 -389.32963 -389.32963 1.0734179e-05 -7.8016671e-05 7.99827e-05 3.0236509e-05 -389.32963 0 43500 -389.32963 -389.32963 5.9750509e-08 4.3969531e-07 -4.4568287e-07 1.8523909e-07 -389.32963 0 43600 -389.32963 -389.32963 -7.059286e-08 -6.8207285e-08 -7.7647898e-08 -6.5923396e-08 -389.32963 0 43698 -389.32963 -389.32963 7.1185449e-09 -4.7137435e-09 3.9612924e-09 2.2108086e-08 -389.32963 0 Loop time of 0.714637 on 1 procs for 777 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 = -389.329119865 -389.329632831 -389.329632831 Force two-norm initial, final = 0.445796 2.87422e-11 Force max component initial, final = 0.332557 2.66268e-11 Final line search alpha, max atom move = 1 2.66268e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60207 | 0.60207 | 0.60207 | 0.0 | 84.25 Neigh | 0.017229 | 0.017229 | 0.017229 | 0.0 | 2.41 Comm | 0.033396 | 0.033396 | 0.033396 | 0.0 | 4.67 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.11 Other | | 0.06102 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43698 -389.32781 -389.32781 -42.13388 -212.88865 -73.481002 159.96801 -389.32781 0 43700 -389.32788 -389.32788 -7.6579167 -4.9909743 -5.623411 -12.359365 -389.32788 0 43800 -389.32809 -389.32809 -7.2046417 -6.9926581 -8.1945924 -6.4266745 -389.32809 0 43900 -389.32809 -389.32809 -0.14040038 -0.14376747 -0.25639995 -0.021033725 -389.32809 0 43978 -389.32809 -389.32809 -0.057534946 -0.052914892 -0.032230588 -0.087459356 -389.32809 0 Loop time of 0.27609 on 1 procs for 280 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 = -389.327805227 -389.328086421 -389.328086421 Force two-norm initial, final = 0.336256 0.000134104 Force max component initial, final = 0.256528 0.000105349 Final line search alpha, max atom move = 1 0.000105349 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22365 | 0.22365 | 0.22365 | 0.0 | 81.01 Neigh | 0.015188 | 0.015188 | 0.015188 | 0.0 | 5.50 Comm | 0.0089903 | 0.0089903 | 0.0089903 | 0.0 | 3.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.03 Modify | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.11 Other | | 0.02788 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43978 -389.33353 -389.33353 -65.373572 -149.93265 -68.664927 22.476864 -389.33353 0 44000 -389.33383 -389.33383 2.9274064 0.064767223 4.0996758 4.6177762 -389.33383 0 44100 -389.33383 -389.33383 0.22581972 0.032837322 0.34442639 0.30019545 -389.33383 0 44200 -389.33383 -389.33383 0.0043245859 0.0080517957 0.0027198133 0.0022021488 -389.33383 0 44300 -389.33383 -389.33383 0.00050603063 0.00080852479 0.00031738262 0.00039218447 -389.33383 0 44400 -389.33383 -389.33383 -1.3165004e-07 4.4103633e-06 -4.0264665e-06 -7.7884695e-07 -389.33383 0 44500 -389.33383 -389.33383 -1.8766857e-08 -1.8089445e-08 -2.3401018e-08 -1.4810108e-08 -389.33383 0 44600 -389.33383 -389.33383 -2.8055075e-09 2.8532834e-09 -6.1709395e-09 -5.0988664e-09 -389.33383 0 44700 -389.33383 -389.33383 -9.8088899e-09 -1.1494748e-08 -1.132801e-08 -6.603912e-09 -389.33383 0 44790 -389.33383 -389.33383 -3.7671594e-09 -6.9539912e-09 -1.741727e-09 -2.6057599e-09 -389.33383 0 Loop time of 0.706044 on 1 procs for 812 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 = -389.333532767 -389.333832435 -389.333832435 Force two-norm initial, final = 0.209809 9.21962e-12 Force max component initial, final = 0.18066 8.37981e-12 Final line search alpha, max atom move = 1 8.37981e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60465 | 0.60465 | 0.60465 | 0.0 | 85.64 Neigh | 0.0078795 | 0.0078795 | 0.0078795 | 0.0 | 1.12 Comm | 0.022613 | 0.022613 | 0.022613 | 0.0 | 3.20 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.12 Other | | 0.06988 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44790 -389.34564 -389.34564 -80.84915 -115.34368 -67.314084 -59.889681 -389.34564 0 44800 -389.34595 -389.34595 -65.579141 -51.668651 -56.373371 -88.6954 -389.34595 0 44900 -389.34602 -389.34602 1.4818761 1.4307381 1.5145633 1.5003268 -389.34602 0 45000 -389.34602 -389.34602 0.094762364 -0.046551937 0.16197382 0.16886521 -389.34602 0 45100 -389.34602 -389.34602 0.064640552 0.070470353 0.06531578 0.058135523 -389.34602 0 45200 -389.34602 -389.34602 0.0069506899 0.048715257 -0.0057238896 -0.022139297 -389.34602 0 45287 -389.34602 -389.34602 -1.2247225e-05 -0.00015459068 5.8647792e-05 5.9201211e-05 -389.34602 0 Loop time of 0.776309 on 1 procs for 497 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 = -389.345641877 -389.3460199 -389.3460199 Force two-norm initial, final = 0.186846 2.27244e-07 Force max component initial, final = 0.138966 1.86241e-07 Final line search alpha, max atom move = 1 1.86241e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6735 | 0.6735 | 0.6735 | 0.0 | 86.76 Neigh | 0.023448 | 0.023448 | 0.023448 | 0.0 | 3.02 Comm | 0.013879 | 0.013879 | 0.013879 | 0.0 | 1.79 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.06 Other | | 0.06487 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45287 -389.35978 -389.35978 -89.631546 -108.81468 -61.022303 -99.057657 -389.35978 0 45300 -389.36004 -389.36004 -5.6058895 -22.9039 -24.811729 30.89796 -389.36004 0 45400 -389.36013 -389.36013 8.3134394 6.112485 5.7626584 13.065175 -389.36013 0 45500 -389.36014 -389.36014 -1.0899583 -2.8533432 -3.1911528 2.7746211 -389.36014 0 45600 -389.36014 -389.36014 -1.7424493 -1.4974343 -1.5289571 -2.2009565 -389.36014 0 45700 -389.36015 -389.36015 -0.40944598 -0.33614855 -0.48660176 -0.40558762 -389.36015 0 45800 -389.36015 -389.36015 -0.014430414 -0.012010811 -0.019283682 -0.011996748 -389.36015 0 45900 -389.36015 -389.36015 -0.0012531172 -0.0010271593 -0.0015098754 -0.0012223168 -389.36015 0 46000 -389.36015 -389.36015 -2.0043245e-06 -2.1410834e-06 -1.7755661e-06 -2.0963239e-06 -389.36015 0 46100 -389.36015 -389.36015 -8.571255e-08 -1.4773385e-08 -1.1601288e-07 -1.2635138e-07 -389.36015 0 46161 -389.36015 -389.36015 3.574063e-09 4.8171813e-09 3.3140756e-09 2.5909321e-09 -389.36015 0 Loop time of 0.967592 on 1 procs for 874 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 = -389.359775697 -389.360145021 -389.360145021 Force two-norm initial, final = 0.199712 8.53475e-12 Force max component initial, final = 0.131078 5.80214e-12 Final line search alpha, max atom move = 1 5.80214e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74478 | 0.74478 | 0.74478 | 0.0 | 76.97 Neigh | 0.098758 | 0.098758 | 0.098758 | 0.0 | 10.21 Comm | 0.026741 | 0.026741 | 0.026741 | 0.0 | 2.76 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.016915 | 0.016915 | 0.016915 | 0.0 | 1.75 Other | | 0.0802 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 200 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 : 46161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46161 -389.36852 -389.36852 -53.240249 -47.91813 -45.642607 -66.160008 -389.36852 0 46200 -389.36863 -389.36863 -1.7912192 -7.258877 1.7374876 0.14773184 -389.36863 0 46300 -389.36864 -389.36864 -0.46891544 -0.59007027 -0.22752261 -0.58915344 -389.36864 0 46400 -389.36864 -389.36864 0.28460171 0.16231029 0.32775252 0.36374231 -389.36864 0 46500 -389.36864 -389.36864 0.043426975 0.085546297 -0.11058333 0.15531796 -389.36864 0 46600 -389.36864 -389.36864 -0.013325389 -0.012084947 -0.014347674 -0.013543544 -389.36864 0 46700 -389.36864 -389.36864 2.1102689e-06 -4.2002812e-06 1.5100966e-05 -4.5698783e-06 -389.36864 0 46800 -389.36864 -389.36864 3.0605126e-09 -2.9964701e-09 6.5845634e-10 1.1519552e-08 -389.36864 0 46900 -389.36864 -389.36864 -6.7574039e-09 -7.260557e-09 -6.8118736e-09 -6.199781e-09 -389.36864 0 46991 -389.36864 -389.36864 7.985443e-10 6.260992e-10 1.8921084e-09 -1.2257466e-10 -389.36864 0 Loop time of 0.695339 on 1 procs for 830 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 = -389.368515603 -389.368641093 -389.368641093 Force two-norm initial, final = 0.116872 3.24878e-12 Force max component initial, final = 0.079682 2.27858e-12 Final line search alpha, max atom move = 1 2.27858e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58816 | 0.58816 | 0.58816 | 0.0 | 84.59 Neigh | 0.013955 | 0.013955 | 0.013955 | 0.0 | 2.01 Comm | 0.021782 | 0.021782 | 0.021782 | 0.0 | 3.13 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.12 Other | | 0.07046 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46991 -389.36625 -389.36625 16.009474 52.859495 -24.633648 19.802574 -389.36625 0 47000 -389.36626 -389.36626 -0.62421515 -4.0109109 2.1373573 0.00090814245 -389.36626 0 47100 -389.36627 -389.36627 -0.37600682 -0.41152897 -0.31810886 -0.39838263 -389.36627 0 47200 -389.36627 -389.36627 -0.14999719 -0.12879126 0.25428007 -0.57548039 -389.36627 0 47300 -389.36627 -389.36627 -0.56107833 -0.59864546 -0.52221521 -0.56237432 -389.36627 0 47400 -389.36627 -389.36627 -0.024190746 -0.013571259 0.044287588 -0.10328857 -389.36627 0 47492 -389.36627 -389.36627 -0.00055769352 -0.002761248 -0.0014650739 0.0025532414 -389.36627 0 Loop time of 0.545356 on 1 procs for 501 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 = -389.366252173 -389.366265865 -389.366265865 Force two-norm initial, final = 0.0747156 7.78759e-06 Force max component initial, final = 0.0636563 3.32513e-06 Final line search alpha, max atom move = 1 3.32513e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46095 | 0.46095 | 0.46095 | 0.0 | 84.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012812 | 0.012812 | 0.012812 | 0.0 | 2.35 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.09 Other | | 0.071 | | | 13.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 47492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47492 -389.34992 -389.34992 82.216085 136.41345 0.67436695 109.56044 -389.34992 0 47500 -389.35016 -389.35016 -111.97236 -108.35691 -118.53484 -109.02533 -389.35016 0 47600 -389.35027 -389.35027 -0.11890206 -0.91263952 1.1028875 -0.5469542 -389.35027 0 47700 -389.35027 -389.35027 -0.47670372 -0.26187347 -0.60581834 -0.56241934 -389.35027 0 47800 -389.35027 -389.35027 -0.0089178175 -0.016675298 -0.012783502 0.0027053481 -389.35027 0 47900 -389.35027 -389.35027 -0.025430299 -0.025381502 -0.020845769 -0.030063627 -389.35027 0 48000 -389.35027 -389.35027 -3.2917731e-07 1.7695349e-06 -6.4586283e-06 3.7015614e-06 -389.35027 0 48100 -389.35027 -389.35027 -5.3221113e-07 3.796626e-07 -3.3799963e-07 -1.6382964e-06 -389.35027 0 48107 -389.35027 -389.35027 1.0474383e-08 -5.6139337e-08 5.8322982e-08 2.9239504e-08 -389.35027 0 Loop time of 0.553666 on 1 procs for 615 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 = -389.349916085 -389.350268494 -389.350268494 Force two-norm initial, final = 0.216933 2.61613e-10 Force max component initial, final = 0.164282 7.02567e-11 Final line search alpha, max atom move = 1 7.02567e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46742 | 0.46742 | 0.46742 | 0.0 | 84.42 Neigh | 0.0115 | 0.0115 | 0.0115 | 0.0 | 2.08 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.66 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.13 Other | | 0.0536 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48107 -389.31902 -389.31902 129.33232 189.08915 20.581142 178.32665 -389.31902 0 48200 -389.32003 -389.32003 -2.7397016 -0.50359501 -9.3641161 1.6486063 -389.32003 0 48300 -389.32005 -389.32005 0.67709646 -0.08033538 2.794773 -0.68314823 -389.32005 0 48400 -389.32005 -389.32005 0.7210057 0.69419259 0.79423112 0.67459337 -389.32005 0 48500 -389.32005 -389.32005 -0.059635784 -0.077875512 -0.007966389 -0.09306545 -389.32005 0 48547 -389.32005 -389.32005 0.0020337768 -0.018823102 0.041859986 -0.016935553 -389.32005 0 Loop time of 0.470367 on 1 procs for 440 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 = -389.319020441 -389.320054319 -389.320054319 Force two-norm initial, final = 0.327496 5.91702e-05 Force max component initial, final = 0.227757 5.04384e-05 Final line search alpha, max atom move = 1 5.04384e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38434 | 0.38434 | 0.38434 | 0.0 | 81.71 Neigh | 0.032645 | 0.032645 | 0.032645 | 0.0 | 6.94 Comm | 0.013654 | 0.013654 | 0.013654 | 0.0 | 2.90 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.10 Other | | 0.03917 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48547 -389.27365 -389.27365 158.70477 198.22492 36.076633 241.81275 -389.27365 0 48600 -389.27567 -389.27567 -44.579731 -39.940212 -47.404385 -46.394595 -389.27567 0 48700 -389.2757 -389.2757 2.9200506 1.9021597 4.9030893 1.954903 -389.2757 0 48800 -389.2757 -389.2757 1.0920107 0.58788459 1.8664226 0.82172491 -389.2757 0 48900 -389.2757 -389.2757 -0.024036422 -0.075038507 -0.046350223 0.049279464 -389.2757 0 49000 -389.2757 -389.2757 0.0023430047 0.013980941 -0.011708493 0.0047565666 -389.2757 0 49100 -389.2757 -389.2757 0.00017404774 0.00025634923 4.965734e-05 0.00021613664 -389.2757 0 49200 -389.2757 -389.2757 8.1250974e-07 1.7470206e-06 -1.6106362e-07 8.5157221e-07 -389.2757 0 49264 -389.2757 -389.2757 -7.4233364e-08 -3.8244678e-08 -8.2185471e-07 6.373993e-07 -389.2757 0 Loop time of 0.824713 on 1 procs for 717 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 = -389.2736463 -389.275701731 -389.275701731 Force two-norm initial, final = 0.405761 1.27275e-09 Force max component initial, final = 0.291341 9.90519e-10 Final line search alpha, max atom move = 1 9.90519e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70029 | 0.70029 | 0.70029 | 0.0 | 84.91 Neigh | 0.030265 | 0.030265 | 0.030265 | 0.0 | 3.67 Comm | 0.019427 | 0.019427 | 0.019427 | 0.0 | 2.36 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.09 Other | | 0.07389 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 49264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49264 -389.21325 -389.21325 144.52942 135.21648 46.225082 252.14671 -389.21325 0 49300 -389.21624 -389.21624 -53.105209 -35.575945 -67.71699 -56.022691 -389.21624 0 49400 -389.21629 -389.21629 -5.755381 -7.572026 -6.4705022 -3.2236147 -389.21629 0 49500 -389.21629 -389.21629 -0.65516803 -0.38511984 -0.55448673 -1.0258975 -389.21629 0 49600 -389.21629 -389.21629 -0.38028252 0.15088698 -0.90576841 -0.38596612 -389.21629 0 49700 -389.21629 -389.21629 -0.02564058 -0.022651119 0.022790093 -0.077060715 -389.21629 0 49800 -389.21629 -389.21629 -0.00095814824 -0.00096937429 -0.0010485434 -0.00085652703 -389.21629 0 49900 -389.21629 -389.21629 -0.00062668898 -0.00060109206 -0.00064312121 -0.00063585366 -389.21629 0 50000 -389.21629 -389.21629 -7.7486582e-07 -9.063535e-07 -6.3548768e-07 -7.827563e-07 -389.21629 0 50080 -389.21629 -389.21629 1.681228e-09 4.940683e-09 2.0887444e-09 -1.9857433e-09 -389.21629 0 Loop time of 0.818676 on 1 procs for 816 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.213250281 -389.216293414 -389.216293414 Force two-norm initial, final = 0.397689 3.34032e-11 Force max component initial, final = 0.303883 7.92895e-12 Final line search alpha, max atom move = 0.5 3.96447e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66784 | 0.66784 | 0.66784 | 0.0 | 81.58 Neigh | 0.05523 | 0.05523 | 0.05523 | 0.0 | 6.75 Comm | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.82 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.11 Other | | 0.07149 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50080 -389.13858 -389.13858 113.3604 30.386953 70.490401 239.20385 -389.13858 0 50100 -389.14232 -389.14232 -33.188051 -26.340109 -43.800872 -29.42317 -389.14232 0 50200 -389.14245 -389.14245 -1.9665712 -1.7655865 -0.31586749 -3.8182596 -389.14245 0 50300 -389.14246 -389.14246 -0.87768825 -0.56302713 -1.8846611 -0.18537651 -389.14246 0 50400 -389.14246 -389.14246 -0.57879677 -1.9970025 -1.1470878 1.4077 -389.14246 0 50500 -389.14246 -389.14246 0.0099024795 -0.022790708 0.060619576 -0.0081214301 -389.14246 0 50556 -389.14246 -389.14246 -0.00047849722 -0.0021041911 -7.9728429e-05 0.00074842788 -389.14246 0 Loop time of 0.5768 on 1 procs for 476 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 = -389.138583834 -389.142460228 -389.142460228 Force two-norm initial, final = 0.376313 7.15686e-06 Force max component initial, final = 0.288361 2.53768e-06 Final line search alpha, max atom move = 1 2.53768e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41221 | 0.41221 | 0.41221 | 0.0 | 71.47 Neigh | 0.093462 | 0.093462 | 0.093462 | 0.0 | 16.20 Comm | 0.030874 | 0.030874 | 0.030874 | 0.0 | 5.35 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.09 Other | | 0.03964 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 107 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 : 50556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50556 -389.05252 -389.05252 110.40297 -36.877527 98.465454 269.62099 -389.05252 0 50600 -389.05686 -389.05686 95.832144 110.63519 64.925995 111.93525 -389.05686 0 50700 -389.0569 -389.0569 -0.17493604 -0.70837108 0.056277975 0.127285 -389.0569 0 50800 -389.0569 -389.0569 -0.04702909 -0.017998533 -0.10236035 -0.020728384 -389.0569 0 50900 -389.0569 -389.0569 -0.0034195726 -0.0043443403 -0.0037211405 -0.0021932369 -389.0569 0 50987 -389.0569 -389.0569 -2.1701219e-08 -5.0208943e-10 -3.6231389e-08 -2.8370179e-08 -389.0569 0 Loop time of 0.411728 on 1 procs for 431 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.052516939 -389.056899119 -389.056899119 Force two-norm initial, final = 0.423183 7.54141e-10 Force max component initial, final = 0.325102 2.22291e-10 Final line search alpha, max atom move = 1 2.22291e-10 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33562 | 0.33562 | 0.33562 | 0.0 | 81.51 Neigh | 0.022696 | 0.022696 | 0.022696 | 0.0 | 5.51 Comm | 0.013084 | 0.013084 | 0.013084 | 0.0 | 3.18 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.11 Other | | 0.03978 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50987 -388.95939 -388.95939 170.91497 -2.9161562 130.43377 385.22731 -388.95939 0 51000 -388.96416 -388.96416 120.22735 164.29554 140.47873 55.907769 -388.96416 0 51100 -388.96457 -388.96457 4.3337012 5.5579653 4.6323716 2.8107667 -388.96457 0 51200 -388.96458 -388.96458 2.0185148 2.4157886 2.1931336 1.4466222 -388.96458 0 51300 -388.96459 -388.96459 3.4127771 4.1745511 4.0613386 2.0024416 -388.96459 0 51400 -388.96459 -388.96459 -0.66835291 -1.5864479 -0.36497667 -0.053634111 -388.96459 0 51500 -388.96459 -388.96459 0.17723894 -0.10493558 -0.11246409 0.74911649 -388.96459 0 51600 -388.96459 -388.96459 -0.39771649 -0.24244111 -0.64975354 -0.30095483 -388.96459 0 51700 -388.96459 -388.96459 -0.0028587882 -0.055536719 0.0091910981 0.037769256 -388.96459 0 51800 -388.96459 -388.96459 0.0028598625 0.0029335559 0.0021971882 0.0034488433 -388.96459 0 51900 -388.96459 -388.96459 5.9532955e-05 4.7049193e-05 6.401239e-05 6.7537281e-05 -388.96459 0 52000 -388.96459 -388.96459 4.8090394e-09 1.1133593e-06 4.1818462e-07 -1.5171168e-06 -388.96459 0 52100 -388.96459 -388.96459 -4.3729232e-08 3.0506729e-08 -6.5370369e-09 -1.5515739e-07 -388.96459 0 52200 -388.96459 -388.96459 -1.0397976e-08 -1.0337285e-08 -1.0428842e-08 -1.0427801e-08 -388.96459 0 52238 -388.96459 -388.96459 -2.9112402e-09 -3.1249966e-09 -2.1850166e-09 -3.4237074e-09 -388.96459 0 Loop time of 1.49663 on 1 procs for 1251 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 = -388.959391309 -388.964591939 -388.964591939 Force two-norm initial, final = 0.549945 9.52275e-12 Force max component initial, final = 0.464606 4.12906e-12 Final line search alpha, max atom move = 1 4.12906e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.194 | 1.194 | 1.194 | 0.0 | 79.78 Neigh | 0.059399 | 0.059399 | 0.059399 | 0.0 | 3.97 Comm | 0.059402 | 0.059402 | 0.059402 | 0.0 | 3.97 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0011842 | 0.0011842 | 0.0011842 | 0.0 | 0.08 Other | | 0.1824 | | | 12.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52238 -388.86745 -388.86745 240.98243 66.161106 152.02405 504.76214 -388.86745 0 52300 -388.87345 -388.87345 -2.122369 -5.1945052 -1.5510294 0.37842771 -388.87345 0 52400 -388.87353 -388.87353 1.2752201 1.633299 2.6322078 -0.43984646 -388.87353 0 52500 -388.87353 -388.87353 0.73109821 0.085949617 1.523814 0.58353096 -388.87353 0 52600 -388.87354 -388.87354 -0.56214383 -1.0693597 -0.22386219 -0.39320959 -388.87354 0 52700 -388.87354 -388.87354 -0.39030726 -0.68301063 -0.24742803 -0.24048311 -388.87354 0 52800 -388.87354 -388.87354 -0.10381045 -0.21042313 0.03010038 -0.13110859 -388.87354 0 52900 -388.87354 -388.87354 -0.0021653653 -0.0014399753 -0.0062024268 0.0011463063 -388.87354 0 53000 -388.87354 -388.87354 -9.30812e-05 -0.0015591051 -4.2490168e-05 0.0013223517 -388.87354 0 53100 -388.87354 -388.87354 -1.5078272e-07 -5.1021641e-08 7.7924046e-08 -4.7925058e-07 -388.87354 0 53200 -388.87354 -388.87354 -2.6361167e-09 -3.9455257e-09 -3.9791755e-09 1.635102e-11 -388.87354 0 53298 -388.87354 -388.87354 -1.1829686e-08 -1.9660335e-08 -4.3650699e-09 -1.1463654e-08 -388.87354 0 Loop time of 0.943355 on 1 procs for 1060 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 = -388.867449301 -388.873536534 -388.873536534 Force two-norm initial, final = 0.688171 2.80119e-11 Force max component initial, final = 0.608996 2.37365e-11 Final line search alpha, max atom move = 1 2.37365e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81077 | 0.81077 | 0.81077 | 0.0 | 85.95 Neigh | 0.026481 | 0.026481 | 0.026481 | 0.0 | 2.81 Comm | 0.026105 | 0.026105 | 0.026105 | 0.0 | 2.77 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.11 Other | | 0.07877 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 53298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53298 -388.78369 -388.78369 244.5168 82.656336 139.39866 511.4954 -388.78369 0 53300 -388.78396 -388.78396 8.217763 84.089126 59.578704 -119.01454 -388.78396 0 53400 -388.78945 -388.78945 1.0752145 5.7449286 -3.2035213 0.68423623 -388.78945 0 53500 -388.78946 -388.78946 -0.3134516 -1.962827 -0.29405484 1.3165271 -388.78946 0 53600 -388.78946 -388.78946 0.82562653 0.24129967 1.5226219 0.712958 -388.78946 0 53700 -388.78946 -388.78946 -0.029088837 -0.032011445 -0.041372641 -0.013882425 -388.78946 0 53800 -388.78946 -388.78946 -0.051893044 -0.044253945 -0.044840939 -0.066584247 -388.78946 0 53821 -388.78946 -388.78946 0.01447697 0.011294066 0.018192301 0.013944544 -388.78946 0 Loop time of 0.646847 on 1 procs for 523 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 = -388.783691851 -388.789457281 -388.789457281 Force two-norm initial, final = 0.688631 3.13326e-05 Force max component initial, final = 0.617438 2.19705e-05 Final line search alpha, max atom move = 1 2.19705e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50629 | 0.50629 | 0.50629 | 0.0 | 78.27 Neigh | 0.072675 | 0.072675 | 0.072675 | 0.0 | 11.24 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 2.06 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.07 Other | | 0.054 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53821 -388.7097 -388.7097 211.97451 60.750204 107.94684 467.22649 -388.7097 0 53900 -388.71519 -388.71519 -5.0555396 -10.426553 -0.76083787 -3.9792281 -388.71519 0 54000 -388.71522 -388.71522 0.47803756 -0.28715452 1.3380875 0.38317975 -388.71522 0 54100 -388.71522 -388.71522 0.55787059 0.32270788 0.62782447 0.72307943 -388.71522 0 54200 -388.71522 -388.71522 0.015332959 0.055535305 0.04259185 -0.052128277 -388.71522 0 54300 -388.71522 -388.71522 -0.00032597826 -0.0016814876 -0.0035881481 0.0042917009 -388.71522 0 54400 -388.71522 -388.71522 -7.08049e-07 2.4527556e-05 -6.5716766e-06 -2.0080026e-05 -388.71522 0 54500 -388.71522 -388.71522 1.8090639e-08 -3.9899653e-07 5.8948579e-07 -1.3621734e-07 -388.71522 0 54600 -388.71522 -388.71522 8.9610707e-09 1.909744e-08 1.0456847e-08 -2.6710756e-09 -388.71522 0 54610 -388.71522 -388.71522 2.8587865e-08 3.1084424e-08 2.966123e-08 2.5017941e-08 -388.71522 0 Loop time of 0.692588 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70969771 -388.715216083 -388.715216083 Force two-norm initial, final = 0.622859 6.0274e-11 Force max component initial, final = 0.5643 3.75654e-11 Final line search alpha, max atom move = 1 3.75654e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57037 | 0.57037 | 0.57037 | 0.0 | 82.35 Neigh | 0.033482 | 0.033482 | 0.033482 | 0.0 | 4.83 Comm | 0.02196 | 0.02196 | 0.02196 | 0.0 | 3.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.13 Other | | 0.06575 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 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 : 54610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54610 -388.64957 -388.64957 242.72328 138.39443 98.237267 491.53813 -388.64957 0 54700 -388.657 -388.657 4.5695318 3.2435154 7.6533251 2.8117549 -388.657 0 54800 -388.65706 -388.65706 -1.5404375 -1.0291016 -2.6020876 -0.99012332 -388.65706 0 54900 -388.65707 -388.65707 -0.2076733 -0.18581356 -0.60002103 0.16281468 -388.65707 0 55000 -388.65707 -388.65707 -0.00049493204 0.0024486308 -0.0076055402 0.0036721133 -388.65707 0 55100 -388.65707 -388.65707 -0.00017270111 -0.00049168953 5.2544755e-05 -7.8958535e-05 -388.65707 0 55200 -388.65707 -388.65707 -2.0467363e-06 -1.6329436e-06 -2.6884922e-06 -1.8187729e-06 -388.65707 0 55265 -388.65707 -388.65707 1.1627867e-08 9.461554e-09 2.5496692e-08 -7.4645841e-11 -388.65707 0 Loop time of 0.761566 on 1 procs for 655 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 = -388.64956513 -388.65706611 -388.65706611 Force two-norm initial, final = 0.664281 4.3207e-11 Force max component initial, final = 0.593989 3.0841e-11 Final line search alpha, max atom move = 1 3.0841e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62167 | 0.62167 | 0.62167 | 0.0 | 81.63 Neigh | 0.042614 | 0.042614 | 0.042614 | 0.0 | 5.60 Comm | 0.046446 | 0.046446 | 0.046446 | 0.0 | 6.10 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.08 Other | | 0.05008 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55265 -388.61505 -388.61505 300.54084 292.78556 131.31024 477.52672 -388.61505 0 55300 -388.62275 -388.62275 -52.915978 -48.235937 -19.342288 -91.16971 -388.62275 0 55400 -388.62381 -388.62381 1.3378116 1.4581998 1.4915325 1.0637026 -388.62381 0 55500 -388.62384 -388.62384 0.43308384 0.30819042 0.41820949 0.57285162 -388.62384 0 55600 -388.62384 -388.62384 1.1827276 -0.23325976 2.3367006 1.444742 -388.62384 0 55700 -388.62384 -388.62384 0.12925908 0.1583193 0.045634106 0.18382383 -388.62384 0 55800 -388.62384 -388.62384 0.20835272 0.19141687 0.31794861 0.11569268 -388.62384 0 55900 -388.62384 -388.62384 0.079791624 0.10755795 0.18273404 -0.050917123 -388.62384 0 56000 -388.62384 -388.62384 0.39907345 0.36911928 0.43293845 0.39516262 -388.62384 0 56100 -388.62384 -388.62384 -0.0022612506 -0.0034936177 -0.0024863634 -0.0008037708 -388.62384 0 56200 -388.62384 -388.62384 -0.00050068583 0.002123723 0.00071849463 -0.0043442751 -388.62384 0 56300 -388.62384 -388.62384 5.9484509e-05 1.092187e-05 0.00028250077 -0.00011496912 -388.62384 0 56400 -388.62384 -388.62384 -4.2394863e-08 -7.6374073e-08 1.2480309e-07 -1.7561361e-07 -388.62384 0 56489 -388.62384 -388.62384 -6.5520888e-09 -1.3551366e-08 1.2481296e-09 -7.3530299e-09 -388.62384 0 Loop time of 1.03856 on 1 procs for 1224 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615051986 -388.62384342 -388.62384342 Force two-norm initial, final = 0.722646 1.98077e-11 Force max component initial, final = 0.577555 1.64055e-11 Final line search alpha, max atom move = 1 1.64055e-11 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85273 | 0.85273 | 0.85273 | 0.0 | 82.11 Neigh | 0.053936 | 0.053936 | 0.053936 | 0.0 | 5.19 Comm | 0.033286 | 0.033286 | 0.033286 | 0.0 | 3.21 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.11 Other | | 0.09722 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 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 : 56489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56489 -388.60553 -388.60553 296.73787 365.60525 142.38367 382.22468 -388.60553 0 56500 -388.60862 -388.60862 -6.1722074 -10.795388 -10.683821 2.9625868 -388.60862 0 56600 -388.61099 -388.61099 -14.917106 -5.9372542 -27.299816 -11.514248 -388.61099 0 56700 -388.61107 -388.61107 -1.5129823 0.12483928 -1.9236444 -2.7401416 -388.61107 0 56800 -388.61111 -388.61111 0.16927503 0.67343521 0.92226048 -1.0878706 -388.61111 0 56900 -388.61111 -388.61111 0.0070636702 0.0064440775 0.0072815828 0.0074653502 -388.61111 0 57000 -388.61111 -388.61111 -8.9037637e-05 -0.00011893513 -8.1717721e-05 -6.6460066e-05 -388.61111 0 57017 -388.61111 -388.61111 0.00010930458 0.00011098416 0.00011479305 0.00010213655 -388.61111 0 Loop time of 0.663341 on 1 procs for 528 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 = -388.605529847 -388.611113462 -388.611113462 Force two-norm initial, final = 0.678046 2.31088e-07 Force max component initial, final = 0.462832 1.39177e-07 Final line search alpha, max atom move = 1 1.39177e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51337 | 0.51337 | 0.51337 | 0.0 | 77.39 Neigh | 0.077328 | 0.077328 | 0.077328 | 0.0 | 11.66 Comm | 0.015831 | 0.015831 | 0.015831 | 0.0 | 2.39 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.08 Other | | 0.05619 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15384 ave 15384 max 15384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15384 Ave neighs/atom = 132.621 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57017 -388.60645 -388.60645 215.14923 304.6988 102.82689 237.92202 -388.60645 0 57100 -388.60843 -388.60843 -3.0186859 0.71107897 0.97136555 -10.738502 -388.60843 0 57200 -388.60846 -388.60846 -2.2265114 -2.2250437 -2.4140562 -2.0404345 -388.60846 0 57300 -388.60846 -388.60846 0.036530754 0.015019264 -0.035612616 0.13018561 -388.60846 0 57400 -388.60846 -388.60846 0.00013674488 0.002240475 -0.00039425955 -0.0014359808 -388.60846 0 57500 -388.60846 -388.60846 1.0930965e-05 7.2201816e-05 -7.4042769e-05 3.463385e-05 -388.60846 0 57600 -388.60846 -388.60846 5.4151877e-06 4.9819638e-06 6.6431313e-06 4.6204682e-06 -388.60846 0 57700 -388.60846 -388.60846 -1.7374109e-07 -1.661363e-07 -1.5210663e-07 -2.0298035e-07 -388.60846 0 57760 -388.60846 -388.60846 4.0197584e-08 3.9854609e-08 4.1947009e-08 3.8791133e-08 -388.60846 0 Loop time of 0.620817 on 1 procs for 743 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606453652 -388.608460578 -388.608460578 Force two-norm initial, final = 0.491446 8.66194e-11 Force max component initial, final = 0.36936 5.08902e-11 Final line search alpha, max atom move = 1 5.08902e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50112 | 0.50112 | 0.50112 | 0.0 | 80.72 Neigh | 0.042259 | 0.042259 | 0.042259 | 0.0 | 6.81 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 3.23 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.11 Other | | 0.05654 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57760 -388.60746 -388.60746 112.50355 178.6776 48.981625 109.85143 -388.60746 0 57800 -388.60783 -388.60783 0.84059909 19.16498 14.224045 -30.867228 -388.60783 0 57900 -388.60789 -388.60789 2.0790337 5.0694971 0.96267882 0.20492525 -388.60789 0 58000 -388.60789 -388.60789 0.94277647 2.6108312 -0.055580425 0.2730787 -388.60789 0 58100 -388.60789 -388.60789 0.22111154 0.0001216669 0.36472395 0.298489 -388.60789 0 58200 -388.60789 -388.60789 -0.36970198 -0.012081026 -0.53497277 -0.56205214 -388.60789 0 58300 -388.60789 -388.60789 -0.063342874 -0.07496631 -0.049171444 -0.065890869 -388.60789 0 58400 -388.60789 -388.60789 -0.043866958 -0.063176238 -0.059150031 -0.0092746048 -388.60789 0 58500 -388.60789 -388.60789 -0.029504434 -0.039509822 -0.01776657 -0.031236909 -388.60789 0 58592 -388.60789 -388.60789 -9.8240851e-07 7.6753286e-06 -1.2835751e-06 -9.338979e-06 -388.60789 0 Loop time of 0.810521 on 1 procs for 832 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 = -388.607456729 -388.607893394 -388.607893394 Force two-norm initial, final = 0.263579 8.11065e-08 Force max component initial, final = 0.216746 1.65328e-08 Final line search alpha, max atom move = 1 1.65328e-08 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69053 | 0.69053 | 0.69053 | 0.0 | 85.20 Neigh | 0.017282 | 0.017282 | 0.017282 | 0.0 | 2.13 Comm | 0.021477 | 0.021477 | 0.021477 | 0.0 | 2.65 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.11 Other | | 0.08021 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58592 -388.60785 -388.60785 9.503648 21.922863 -2.8805493 9.4686301 -388.60785 0 58600 -388.60785 -388.60785 -1.5485725 1.0277255 -5.1588339 -0.51460923 -388.60785 0 58700 -388.60785 -388.60785 0.15698185 0.14930215 0.14800151 0.17364189 -388.60785 0 58800 -388.60785 -388.60785 0.0014041216 0.013325463 0.0050258312 -0.01413893 -388.60785 0 58900 -388.60785 -388.60785 0.0011646798 -0.0037118511 0.0019259587 0.0052799319 -388.60785 0 59000 -388.60785 -388.60785 0.00022147249 0.00031025574 0.00029122126 6.2940449e-05 -388.60785 0 59100 -388.60785 -388.60785 -9.8929335e-09 -1.594494e-08 -1.5093732e-08 1.3598716e-09 -388.60785 0 59138 -388.60785 -388.60785 2.9906812e-09 3.5195775e-09 2.4215609e-09 3.0309052e-09 -388.60785 0 Loop time of 0.420329 on 1 procs for 546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607845758 -388.607849138 -388.607849138 Force two-norm initial, final = 0.0293208 1.36792e-11 Force max component initial, final = 0.026603 4.27097e-12 Final line search alpha, max atom move = 1 4.27097e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3641 | 0.3641 | 0.3641 | 0.0 | 86.62 Neigh | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.17 Comm | 0.01335 | 0.01335 | 0.01335 | 0.0 | 3.18 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.04158 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59138 -388.608 -388.608 -100.98995 -148.21592 -56.990524 -97.763406 -388.608 0 59200 -388.60831 -388.60831 -6.2392406 0.28294335 -12.221099 -6.779566 -388.60831 0 59300 -388.60832 -388.60832 -1.5775857 -2.2576291 -1.5805785 -0.89454939 -388.60832 0 59400 -388.60833 -388.60833 -0.072072954 2.4644733 -1.6532151 -1.0274771 -388.60833 0 59500 -388.60833 -388.60833 0.11135848 0.045909532 0.23489448 0.053271418 -388.60833 0 59600 -388.60833 -388.60833 0.215155 0.28032005 0.21115489 0.15399006 -388.60833 0 59700 -388.60833 -388.60833 0.14638435 0.1292718 0.3343507 -0.024469459 -388.60833 0 59800 -388.60833 -388.60833 0.045289208 -0.056532702 0.074181664 0.11821866 -388.60833 0 59900 -388.60833 -388.60833 -0.0011335905 -0.00079771365 -0.00097401858 -0.0016290393 -388.60833 0 60000 -388.60833 -388.60833 -4.9379411e-07 2.4227103e-06 -2.2891266e-05 1.8987174e-05 -388.60833 0 60100 -388.60833 -388.60833 -5.5429327e-08 -8.275543e-08 -5.5122712e-08 -2.8409839e-08 -388.60833 0 60149 -388.60833 -388.60833 1.8127882e-08 -3.0110559e-08 1.9078973e-08 6.541523e-08 -388.60833 0 Loop time of 1.23283 on 1 procs for 1011 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 = -388.607997867 -388.608333578 -388.608333578 Force two-norm initial, final = 0.228271 9.18547e-11 Force max component initial, final = 0.179863 7.93777e-11 Final line search alpha, max atom move = 1 7.93777e-11 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 85.16 Neigh | 0.015873 | 0.015873 | 0.015873 | 0.0 | 1.29 Comm | 0.027505 | 0.027505 | 0.027505 | 0.0 | 2.23 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.08 Other | | 0.1383 | | | 11.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60149 -388.60887 -388.60887 -183.64156 -258.64423 -108.45371 -183.82674 -388.60887 0 60200 -388.61004 -388.61004 12.217273 -15.233622 -14.92152 66.806961 -388.61004 0 60300 -388.61017 -388.61017 0.64968695 -2.4290558 -2.3056385 6.6837552 -388.61017 0 60400 -388.61017 -388.61017 0.96633877 0.7501479 1.0802588 1.0686096 -388.61017 0 60500 -388.61018 -388.61018 0.44180069 0.87823653 0.38302292 0.064142638 -388.61018 0 60600 -388.61018 -388.61018 -0.64597818 -0.49212165 -0.37074342 -1.0750695 -388.61018 0 60700 -388.61018 -388.61018 -0.1729222 -0.2075369 -0.1844156 -0.12681409 -388.61018 0 60800 -388.61018 -388.61018 -0.21757595 -0.13418276 0.022981234 -0.54152634 -388.61018 0 60900 -388.61018 -388.61018 0.012797451 0.039497323 -0.039399359 0.038294388 -388.61018 0 61000 -388.61018 -388.61018 0.0001083055 0.00063974593 -0.00056666614 0.00025183672 -388.61018 0 61100 -388.61018 -388.61018 0.00010553328 5.2596905e-05 0.00016083138 0.00010317156 -388.61018 0 61200 -388.61018 -388.61018 2.0312756e-06 1.786357e-06 2.5945304e-06 1.7129394e-06 -388.61018 0 61300 -388.61018 -388.61018 1.0778817e-07 1.1756599e-07 1.002483e-07 1.0555022e-07 -388.61018 0 61352 -388.61018 -388.61018 9.0940734e-09 3.5375198e-10 1.6115521e-08 1.0812947e-08 -388.61018 0 Loop time of 1.10693 on 1 procs for 1203 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 = -388.608867603 -388.610178819 -388.610178819 Force two-norm initial, final = 0.411329 5.81653e-11 Force max component initial, final = 0.313774 1.95378e-11 Final line search alpha, max atom move = 1 1.95378e-11 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94233 | 0.94233 | 0.94233 | 0.0 | 85.13 Neigh | 0.02455 | 0.02455 | 0.02455 | 0.0 | 2.22 Comm | 0.034482 | 0.034482 | 0.034482 | 0.0 | 3.12 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.12 Other | | 0.104 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61352 -388.61495 -388.61495 -250.96276 -308.55201 -166.17115 -278.16512 -388.61495 0 61400 -388.61797 -388.61797 6.5427439 28.88221 31.141843 -40.395822 -388.61797 0 61500 -388.61844 -388.61844 -5.7708707 -7.1427035 -7.6556211 -2.5142874 -388.61844 0 61600 -388.61848 -388.61848 0.077583456 -0.12650577 0.33152332 0.027732819 -388.61848 0 61700 -388.61848 -388.61848 0.52191553 0.48269692 0.20192647 0.88112321 -388.61848 0 61800 -388.61848 -388.61848 -0.00010805079 0.0027170918 -0.0034370148 0.00039577066 -388.61848 0 61900 -388.61848 -388.61848 9.2961849e-06 1.207639e-05 6.0532422e-06 9.7589228e-06 -388.61848 0 61954 -388.61848 -388.61848 4.796724e-08 -2.7949316e-07 4.9857751e-07 -7.5182621e-08 -388.61848 0 Loop time of 0.833492 on 1 procs for 602 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 = -388.614946167 -388.618481084 -388.618481084 Force two-norm initial, final = 0.552557 2.6122e-09 Force max component initial, final = 0.374101 6.03931e-10 Final line search alpha, max atom move = 1 6.03931e-10 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63201 | 0.63201 | 0.63201 | 0.0 | 75.83 Neigh | 0.11142 | 0.11142 | 0.11142 | 0.0 | 13.37 Comm | 0.023941 | 0.023941 | 0.023941 | 0.0 | 2.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.08 Other | | 0.0653 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 240 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 : 61954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61954 -388.63479 -388.63479 -264.78036 -259.16476 -195.56512 -339.6112 -388.63479 0 62000 -388.64012 -388.64012 -1.4821459 -10.245257 -7.1001468 12.898967 -388.64012 0 62100 -388.64123 -388.64123 -11.759941 -14.649147 -8.4688444 -12.161833 -388.64123 0 62200 -388.64125 -388.64125 0.12280844 0.0099040093 0.1898635 0.16865782 -388.64125 0 62300 -388.64125 -388.64125 0.85110469 0.61326855 0.99530776 0.94473776 -388.64125 0 62400 -388.64125 -388.64125 -0.13516698 0.26182456 -0.26351763 -0.40380787 -388.64125 0 62500 -388.64125 -388.64125 -0.0099751059 -0.13241655 0.095272531 0.0072187033 -388.64125 0 62600 -388.64125 -388.64125 -0.008095115 -0.24039583 0.25226686 -0.03615638 -388.64125 0 62700 -388.64125 -388.64125 -0.090533624 -0.069867813 -0.12336345 -0.078369614 -388.64125 0 62732 -388.64125 -388.64125 0.00014254977 0.0010479916 0.00129595 -0.0019162923 -388.64125 0 Loop time of 0.789503 on 1 procs for 778 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 = -388.634787252 -388.641253121 -388.641253121 Force two-norm initial, final = 0.588416 8.42183e-06 Force max component initial, final = 0.411393 2.32115e-06 Final line search alpha, max atom move = 1 2.32115e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60696 | 0.60696 | 0.60696 | 0.0 | 76.88 Neigh | 0.079502 | 0.079502 | 0.079502 | 0.0 | 10.07 Comm | 0.025802 | 0.025802 | 0.025802 | 0.0 | 3.27 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.10 Other | | 0.0763 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 172 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 : 62732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62732 -388.67804 -388.67804 -290.90597 -184.57698 -190.74782 -497.39312 -388.67804 0 62800 -388.69048 -388.69048 -101.3127 -101.85191 -101.99216 -100.09403 -388.69048 0 62900 -388.69093 -388.69093 0.83117907 -0.27589839 3.1194115 -0.34997587 -388.69093 0 63000 -388.69094 -388.69094 -0.41707976 -0.38146072 -0.36133566 -0.50844291 -388.69094 0 63100 -388.69094 -388.69094 0.0050049954 0.0046517968 0.0095746258 0.00078856364 -388.69094 0 63200 -388.69094 -388.69094 -6.4311562e-05 0.00023464889 -0.0011389198 0.00071133625 -388.69094 0 63300 -388.69094 -388.69094 -6.1453295e-06 -7.2383814e-06 6.5618291e-06 -1.7759436e-05 -388.69094 0 63400 -388.69094 -388.69094 -1.11384e-07 -1.4084894e-07 -1.5473856e-07 -3.8564517e-08 -388.69094 0 63471 -388.69094 -388.69094 -5.0058511e-09 -5.114154e-09 -5.2481683e-09 -4.655231e-09 -388.69094 0 Loop time of 0.771406 on 1 procs for 739 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 = -388.678040382 -388.690936659 -388.690936659 Force two-norm initial, final = 0.711222 1.29015e-11 Force max component initial, final = 0.60185 6.34063e-12 Final line search alpha, max atom move = 1 6.34063e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59711 | 0.59711 | 0.59711 | 0.0 | 77.41 Neigh | 0.068516 | 0.068516 | 0.068516 | 0.0 | 8.88 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 3.17 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.10 Other | | 0.08041 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 163 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 : 63471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63471 -388.75762 -388.75762 -283.25362 -96.399487 -152.20808 -601.15329 -388.75762 0 63500 -388.76614 -388.76614 -29.364586 -28.058559 -32.021046 -28.014153 -388.76614 0 63600 -388.76756 -388.76756 -0.31740703 -0.20534689 1.1171843 -1.8640585 -388.76756 0 63700 -388.76756 -388.76756 -1.3536004 -2.0692963 -4.2991107 2.307606 -388.76756 0 63800 -388.76757 -388.76757 0.0087916013 -0.078558998 0.15059055 -0.045656748 -388.76757 0 63900 -388.76757 -388.76757 0.0020077958 0.012713381 -0.0036042296 -0.0030857643 -388.76757 0 64000 -388.76757 -388.76757 -9.1962996e-05 -0.00031097886 -1.2013717e-05 4.7103591e-05 -388.76757 0 64038 -388.76757 -388.76757 -2.2390674e-05 -3.5783722e-05 -2.0079824e-05 -1.1308476e-05 -388.76757 0 Loop time of 0.537274 on 1 procs for 567 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757623283 -388.767567318 -388.767567318 Force two-norm initial, final = 0.788668 5.46137e-08 Force max component initial, final = 0.726354 4.31839e-08 Final line search alpha, max atom move = 1 4.31839e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4214 | 0.4214 | 0.4214 | 0.0 | 78.43 Neigh | 0.04614 | 0.04614 | 0.04614 | 0.0 | 8.59 Comm | 0.018603 | 0.018603 | 0.018603 | 0.0 | 3.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.11 Other | | 0.05042 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64038 -388.85422 -388.85422 -305.47289 -94.48271 -157.79616 -664.13981 -388.85422 0 64100 -388.86267 -388.86267 29.253718 -1.1187292 15.747357 73.132526 -388.86267 0 64200 -388.86306 -388.86306 16.902774 16.210023 9.2826751 25.215625 -388.86306 0 64300 -388.86308 -388.86308 -3.865056 0.43749554 -2.2259427 -9.8067208 -388.86308 0 64400 -388.86309 -388.86309 -1.1045743 -1.0787551 -1.1475459 -1.0874219 -388.86309 0 64500 -388.86309 -388.86309 -0.41082035 -0.32405394 -0.42749737 -0.48090973 -388.86309 0 64600 -388.86309 -388.86309 -0.41322356 -0.56975386 -0.04634052 -0.62357631 -388.86309 0 64700 -388.86309 -388.86309 -0.25009292 -0.23545259 -0.28425149 -0.23057468 -388.86309 0 64800 -388.86309 -388.86309 -0.027264574 0.11945678 -0.70710737 0.50585686 -388.86309 0 64900 -388.86309 -388.86309 0.0032060509 -0.010746956 0.0064829947 0.013882114 -388.86309 0 65000 -388.86309 -388.86309 4.0978014e-05 2.4086466e-05 5.1708643e-05 4.7138933e-05 -388.86309 0 65100 -388.86309 -388.86309 1.3623344e-06 7.8022184e-06 2.1353108e-06 -5.850526e-06 -388.86309 0 65200 -388.86309 -388.86309 -6.6754273e-09 -3.6159952e-08 4.0321841e-09 1.2101486e-08 -388.86309 0 65297 -388.86309 -388.86309 -5.9817443e-09 -7.1492193e-10 -1.8496333e-08 1.2660221e-09 -388.86309 0 Loop time of 1.41445 on 1 procs for 1259 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 = -388.854224834 -388.863092634 -388.863092634 Force two-norm initial, final = 0.865354 2.2759e-11 Force max component initial, final = 0.801665 2.23088e-11 Final line search alpha, max atom move = 1 2.23088e-11 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 74.23 Neigh | 0.18086 | 0.18086 | 0.18086 | 0.0 | 12.79 Comm | 0.042244 | 0.042244 | 0.042244 | 0.0 | 2.99 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0013475 | 0.0013475 | 0.0013475 | 0.0 | 0.10 Other | | 0.1399 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 65297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65297 -388.96452 -388.96452 -333.08625 -100.81469 -167.2192 -731.22485 -388.96452 0 65300 -388.96776 -388.96776 994.17415 759.72381 895.92383 1326.8748 -388.96776 0 65400 -388.9738 -388.9738 31.015078 14.122057 36.269934 42.653244 -388.9738 0 65500 -388.97382 -388.97382 -0.13537175 -1.2206252 0.28031757 0.53419241 -388.97382 0 65600 -388.97382 -388.97382 -0.0026020685 -0.0053254239 -0.0022449297 -0.00023585205 -388.97382 0 65700 -388.97382 -388.97382 -1.0260167e-06 -9.7613911e-05 0.00010251448 -7.9786164e-06 -388.97382 0 65800 -388.97382 -388.97382 7.126414e-11 -4.3715992e-09 -1.4596442e-09 6.0450358e-09 -388.97382 0 65890 -388.97382 -388.97382 -1.556255e-09 -8.7276825e-11 -3.3430935e-09 -1.2383946e-09 -388.97382 0 Loop time of 0.537153 on 1 procs for 593 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964516664 -388.973818303 -388.973818303 Force two-norm initial, final = 0.951151 7.38288e-12 Force max component initial, final = 0.881936 4.02948e-12 Final line search alpha, max atom move = 1 4.02948e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43033 | 0.43033 | 0.43033 | 0.0 | 80.11 Neigh | 0.036276 | 0.036276 | 0.036276 | 0.0 | 6.75 Comm | 0.018143 | 0.018143 | 0.018143 | 0.0 | 3.38 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.05167 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65890 -389.08604 -389.08604 -318.06917 -65.603363 -143.23936 -745.36478 -389.08604 0 65900 -389.09308 -389.09308 -70.453809 -77.254752 -46.256663 -87.850013 -389.09308 0 66000 -389.09513 -389.09513 -4.2430047 -2.7672155 -5.2301299 -4.7316687 -389.09513 0 66100 -389.09516 -389.09516 -0.087326459 -0.27294039 0.20265914 -0.19169812 -389.09516 0 66200 -389.09516 -389.09516 0.048565363 -0.15909549 0.19192927 0.11286231 -389.09516 0 66300 -389.09516 -389.09516 -0.00022880065 -0.0007878495 0.0014172322 -0.0013157846 -389.09516 0 66376 -389.09516 -389.09516 1.2211945e-05 -1.2630649e-05 4.2345341e-05 6.9211434e-06 -389.09516 0 Loop time of 0.457772 on 1 procs for 486 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.086041532 -389.095159301 -389.095159301 Force two-norm initial, final = 0.961662 7.29112e-08 Force max component initial, final = 0.898342 5.10105e-08 Final line search alpha, max atom move = 1 5.10105e-08 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36052 | 0.36052 | 0.36052 | 0.0 | 78.75 Neigh | 0.037421 | 0.037421 | 0.037421 | 0.0 | 8.17 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04384 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66376 -389.21152 -389.21152 -273.05328 -33.035246 -89.044432 -697.08016 -389.21152 0 66400 -389.21918 -389.21918 -88.825412 -142.82301 -118.74885 -4.9043767 -389.21918 0 66500 -389.21976 -389.21976 -0.168818 0.030866023 0.053599364 -0.59091938 -389.21976 0 66600 -389.21978 -389.21978 0.63489476 0.7840482 0.90442319 0.21621288 -389.21978 0 66700 -389.21978 -389.21978 0.18648274 -0.53041533 0.87861153 0.21125202 -389.21978 0 66800 -389.21978 -389.21978 0.26206351 0.45582897 0.51144872 -0.18108714 -389.21978 0 66900 -389.21978 -389.21978 0.018045027 0.019056216 0.014218949 0.020859916 -389.21978 0 66953 -389.21978 -389.21978 -8.2866133e-05 0.00013673099 -0.00013470583 -0.00025062356 -389.21978 0 Loop time of 0.902985 on 1 procs for 577 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 = -389.211515479 -389.219778395 -389.219778395 Force two-norm initial, final = 0.896622 5.1147e-07 Force max component initial, final = 0.839656 3.01965e-07 Final line search alpha, max atom move = 1 3.01965e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72771 | 0.72771 | 0.72771 | 0.0 | 80.59 Neigh | 0.052413 | 0.052413 | 0.052413 | 0.0 | 5.80 Comm | 0.017406 | 0.017406 | 0.017406 | 0.0 | 1.93 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.06 Other | | 0.1047 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 90 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66953 -389.33232 -389.33232 -220.75521 -55.936817 -17.267337 -589.06149 -389.33232 0 67000 -389.33855 -389.33855 19.083208 14.145874 21.739651 21.364099 -389.33855 0 67100 -389.33867 -389.33867 0.029138711 0.14765469 0.14574599 -0.20598454 -389.33867 0 67200 -389.33867 -389.33867 -0.01390035 -0.048796688 0.014112079 -0.0070164406 -389.33867 0 67300 -389.33867 -389.33867 -7.3709773e-07 -2.1696156e-06 -1.5140623e-05 1.5098945e-05 -389.33867 0 67400 -389.33867 -389.33867 -1.5800918e-08 2.293332e-07 -6.7735664e-07 4.0062069e-07 -389.33867 0 67500 -389.33867 -389.33867 3.068623e-08 2.6400955e-09 5.138493e-08 3.8033663e-08 -389.33867 0 67512 -389.33867 -389.33867 3.0663713e-09 -1.9726489e-09 4.7306736e-09 6.441089e-09 -389.33867 0 Loop time of 1.03878 on 1 procs for 559 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 = -389.332315434 -389.338671721 -389.338671721 Force two-norm initial, final = 0.764237 1.61032e-11 Force max component initial, final = 0.709245 7.75725e-12 Final line search alpha, max atom move = 1 7.75725e-12 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84784 | 0.84784 | 0.84784 | 0.0 | 81.62 Neigh | 0.044214 | 0.044214 | 0.044214 | 0.0 | 4.26 Comm | 0.041638 | 0.041638 | 0.041638 | 0.0 | 4.01 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.06 Other | | 0.1044 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67512 -389.438 -389.438 -186.95056 -114.04463 31.350171 -478.15721 -389.438 0 67600 -389.44251 -389.44251 1.1000463 3.8842468 6.2546445 -6.8387525 -389.44251 0 67700 -389.44252 -389.44252 0.1188901 -0.14503228 0.33787194 0.16383064 -389.44252 0 67800 -389.44252 -389.44252 0.71227483 0.66615346 0.68295184 0.78771921 -389.44252 0 67900 -389.44252 -389.44252 -0.22774875 -0.60021895 -0.61067342 0.52764611 -389.44252 0 68000 -389.44252 -389.44252 -0.082096372 -0.086931108 -0.010334598 -0.14902341 -389.44252 0 68077 -389.44252 -389.44252 0.042390817 0.031008116 0.039588974 0.056575361 -389.44252 0 Loop time of 0.565953 on 1 procs for 565 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 = -389.438002073 -389.442520144 -389.442520144 Force two-norm initial, final = 0.639454 9.17942e-05 Force max component initial, final = 0.575554 6.81137e-05 Final line search alpha, max atom move = 1 6.81137e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47647 | 0.47647 | 0.47647 | 0.0 | 84.19 Neigh | 0.027625 | 0.027625 | 0.027625 | 0.0 | 4.88 Comm | 0.017582 | 0.017582 | 0.017582 | 0.0 | 3.11 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.04361 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68077 -389.52187 -389.52187 -169.06762 -172.06576 35.767511 -370.90463 -389.52187 0 68100 -389.52471 -389.52471 -0.75448374 -18.46256 4.8130759 11.386033 -389.52471 0 68200 -389.52485 -389.52485 0.25542632 -0.27667273 0.14681509 0.89613658 -389.52485 0 68300 -389.52485 -389.52485 -0.04078604 -0.023140711 -0.024820815 -0.074396593 -389.52485 0 68400 -389.52485 -389.52485 0.03740864 0.058735937 0.044960337 0.0085296461 -389.52485 0 68500 -389.52485 -389.52485 0.001567568 0.0017640435 0.0016904647 0.0012481957 -389.52485 0 68600 -389.52485 -389.52485 4.1007047e-07 4.9373029e-07 4.8242476e-07 2.5405637e-07 -389.52485 0 68627 -389.52485 -389.52485 -3.1478725e-08 -1.8078788e-08 -5.7284164e-09 -7.062897e-08 -389.52485 0 Loop time of 0.428524 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.521865026 -389.524853972 -389.524853972 Force two-norm initial, final = 0.530838 7.93065e-10 Force max component initial, final = 0.446363 2.13289e-10 Final line search alpha, max atom move = 1 2.13289e-10 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35644 | 0.35644 | 0.35644 | 0.0 | 83.18 Neigh | 0.01719 | 0.01719 | 0.01719 | 0.0 | 4.01 Comm | 0.013867 | 0.013867 | 0.013867 | 0.0 | 3.24 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.13 Other | | 0.04036 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68627 -389.58092 -389.58092 -125.34954 -164.24535 35.804946 -247.60821 -389.58092 0 68700 -389.58238 -389.58238 -6.1017136 -8.2401425 -5.9333309 -4.1316675 -389.58238 0 68800 -389.58239 -389.58239 -0.020711661 -0.54740912 0.43570586 0.049568273 -389.58239 0 68900 -389.58239 -389.58239 -0.001052287 8.8930509e-05 -0.0034786422 0.0002328508 -389.58239 0 69000 -389.58239 -389.58239 0.00098299971 0.00095772976 0.00095983239 0.001031437 -389.58239 0 69100 -389.58239 -389.58239 -6.5211412e-08 -1.213369e-06 4.1307153e-07 6.0466325e-07 -389.58239 0 69126 -389.58239 -389.58239 3.3504932e-09 5.7070693e-09 -1.8713531e-09 6.2157633e-09 -389.58239 0 Loop time of 0.496141 on 1 procs for 499 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 = -389.580921482 -389.582388908 -389.582388908 Force two-norm initial, final = 0.383842 2.97379e-11 Force max component initial, final = 0.297926 7.47942e-12 Final line search alpha, max atom move = 1 7.47942e-12 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 87.11 Neigh | 0.015543 | 0.015543 | 0.015543 | 0.0 | 3.13 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 2.48 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.09 Other | | 0.03556 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69126 -389.61424 -389.61424 -56.417713 -106.22237 37.177767 -100.20854 -389.61424 0 69200 -389.61455 -389.61455 0.74067314 2.0684292 3.1940448 -3.0404546 -389.61455 0 69300 -389.61455 -389.61455 0.08915923 0.53966517 0.6017084 -0.87389588 -389.61455 0 69400 -389.61456 -389.61456 -0.80294003 -0.67544319 -0.77679763 -0.95657927 -389.61456 0 69500 -389.61456 -389.61456 0.0036350519 -0.01677638 0.012609673 0.015071862 -389.61456 0 69600 -389.61456 -389.61456 1.5496342e-05 0.0017280235 -0.0039633171 0.0022817826 -389.61456 0 69632 -389.61456 -389.61456 0.0015428718 0.0015558535 0.0015268713 0.0015458907 -389.61456 0 Loop time of 0.863603 on 1 procs for 506 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 = -389.61424493 -389.614555079 -389.614555079 Force two-norm initial, final = 0.191229 3.74225e-06 Force max component initial, final = 0.127789 1.8718e-06 Final line search alpha, max atom move = 1 1.8718e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76145 | 0.76145 | 0.76145 | 0.0 | 88.17 Neigh | 0.011699 | 0.011699 | 0.011699 | 0.0 | 1.35 Comm | 0.023631 | 0.023631 | 0.023631 | 0.0 | 2.74 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.06 Other | | 0.06619 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69632 -389.6231 -389.6231 -12.773783 -56.864966 36.291856 -17.748239 -389.6231 0 69700 -389.62312 -389.62312 -0.35420406 -0.44139526 0.25348216 -0.87469908 -389.62312 0 69800 -389.62312 -389.62312 -0.013994301 -0.0097319671 -0.012896881 -0.019354055 -389.62312 0 69900 -389.62312 -389.62312 0.00078531358 0.0009711553 0.00043668081 0.00094810462 -389.62312 0 70000 -389.62312 -389.62312 3.4738055e-06 9.8923252e-06 -5.1749301e-05 5.2278392e-05 -389.62312 0 70100 -389.62312 -389.62312 -2.4190101e-08 -2.9717337e-08 -2.8194357e-08 -1.4658607e-08 -389.62312 0 70200 -389.62312 -389.62312 7.4803801e-09 4.5179143e-09 9.4000035e-09 8.5232225e-09 -389.62312 0 70260 -389.62312 -389.62312 3.0645284e-09 2.7533378e-09 3.9825052e-09 2.4577422e-09 -389.62312 0 Loop time of 0.929081 on 1 procs for 628 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 = -389.623104038 -389.623122735 -389.623122735 Force two-norm initial, final = 0.0850547 7.19561e-12 Force max component initial, final = 0.0684054 4.79029e-12 Final line search alpha, max atom move = 1 4.79029e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82322 | 0.82322 | 0.82322 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01428 | 0.01428 | 0.01428 | 0.0 | 1.54 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00061774 | 0.00061774 | 0.00061774 | 0.0 | 0.07 Other | | 0.09086 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 70260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70260 -389.61208 -389.61208 17.490347 6.904175 20.121874 25.444991 -389.61208 0 70300 -389.6121 -389.6121 -0.41998892 -0.45320629 -0.37326148 -0.43349899 -389.6121 0 70400 -389.6121 -389.6121 -0.021102828 -0.016139138 -0.016751727 -0.030417618 -389.6121 0 70500 -389.6121 -389.6121 1.3231443e-05 -1.196895e-06 -6.0410738e-05 0.00010130196 -389.6121 0 70600 -389.6121 -389.6121 3.1569865e-06 4.5754852e-06 5.1011454e-06 -2.0567092e-07 -389.6121 0 70700 -389.6121 -389.6121 4.2458326e-08 2.4965246e-08 6.3835597e-08 3.8574133e-08 -389.6121 0 70750 -389.6121 -389.6121 3.5910211e-09 8.1215491e-09 4.6449547e-09 -1.9934405e-09 -389.6121 0 Loop time of 0.51223 on 1 procs for 490 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 = -389.612075132 -389.612100508 -389.612100508 Force two-norm initial, final = 0.0438648 2.86659e-11 Force max component initial, final = 0.0306084 9.76993e-12 Final line search alpha, max atom move = 1 9.76993e-12 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43166 | 0.43166 | 0.43166 | 0.0 | 84.27 Neigh | 0.0032144 | 0.0032144 | 0.0032144 | 0.0 | 0.63 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 2.45 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.11 Other | | 0.06416 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70750 -389.59791 -389.59791 28.084267 -19.192766 54.910945 48.534623 -389.59791 0 70800 -389.59797 -389.59797 0.88104634 0.56190515 1.0054655 1.0757684 -389.59797 0 70900 -389.59797 -389.59797 0.20648005 0.094942169 0.23156513 0.29293284 -389.59797 0 71000 -389.59797 -389.59797 0.75819592 0.70363381 1.1238228 0.44713114 -389.59797 0 71100 -389.59797 -389.59797 0.077699615 0.20722109 0.074783728 -0.048905973 -389.59797 0 71200 -389.59797 -389.59797 -0.026660468 -0.035815328 -0.028070389 -0.016095688 -389.59797 0 71300 -389.59797 -389.59797 -0.00081146278 -0.0050982428 0.00140298 0.0012608744 -389.59797 0 71400 -389.59797 -389.59797 -6.8046194e-05 -9.2389314e-05 -5.9781916e-05 -5.1967353e-05 -389.59797 0 71500 -389.59797 -389.59797 -9.1957645e-07 -2.9991421e-07 -1.4569415e-07 -2.313121e-06 -389.59797 0 71551 -389.59797 -389.59797 9.0416799e-09 -9.188686e-08 1.3639664e-07 -1.7384742e-08 -389.59797 0 Loop time of 0.786681 on 1 procs for 801 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.597911706 -389.597973987 -389.597973987 Force two-norm initial, final = 0.0951805 2.0668e-10 Force max component initial, final = 0.0660552 1.64075e-10 Final line search alpha, max atom move = 1 1.64075e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66761 | 0.66761 | 0.66761 | 0.0 | 84.86 Neigh | 0.0036809 | 0.0036809 | 0.0036809 | 0.0 | 0.47 Comm | 0.019288 | 0.019288 | 0.019288 | 0.0 | 2.45 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.10 Other | | 0.09518 | | | 12.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71551 -389.56693 -389.56693 20.815011 -62.462687 74.537406 50.370315 -389.56693 0 71600 -389.56711 -389.56711 -0.47272631 -0.19138147 -0.52566183 -0.70113563 -389.56711 0 71700 -389.56711 -389.56711 0.0523266 0.062270289 -0.11104937 0.20575888 -389.56711 0 71800 -389.56711 -389.56711 4.1758286e-05 0.0019814779 -0.0016884026 -0.00016780036 -389.56711 0 71855 -389.56711 -389.56711 0.0001282 0.0002744604 -0.00078087549 0.0008910151 -389.56711 0 Loop time of 0.261634 on 1 procs for 304 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 = -389.566934288 -389.567112151 -389.567112151 Force two-norm initial, final = 0.141176 1.51263e-06 Force max component initial, final = 0.0896679 1.07186e-06 Final line search alpha, max atom move = 1 1.07186e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22182 | 0.22182 | 0.22182 | 0.0 | 84.78 Neigh | 0.0051219 | 0.0051219 | 0.0051219 | 0.0 | 1.96 Comm | 0.0081689 | 0.0081689 | 0.0081689 | 0.0 | 3.12 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.13 Other | | 0.02613 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71855 -389.52648 -389.52648 15.611263 -80.911105 93.254892 34.490002 -389.52648 0 71900 -389.52674 -389.52674 0.37103743 0.22041232 0.39208976 0.5006102 -389.52674 0 72000 -389.52674 -389.52674 -0.111863 -0.041535965 -0.095696231 -0.1983568 -389.52674 0 72100 -389.52674 -389.52674 -0.013838656 -0.11311774 0.02244212 0.049159651 -389.52674 0 72200 -389.52674 -389.52674 0.041498148 -0.00041142265 0.060066077 0.064839788 -389.52674 0 72260 -389.52674 -389.52674 0.016971361 0.013735927 0.023278608 0.013899547 -389.52674 0 Loop time of 0.337852 on 1 procs for 405 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 = -389.526481173 -389.526744555 -389.526744555 Force two-norm initial, final = 0.167051 3.66023e-05 Force max component initial, final = 0.112188 2.80018e-05 Final line search alpha, max atom move = 1 2.80018e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28992 | 0.28992 | 0.28992 | 0.0 | 85.81 Neigh | 0.0029638 | 0.0029638 | 0.0029638 | 0.0 | 0.88 Comm | 0.010494 | 0.010494 | 0.010494 | 0.0 | 3.11 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.12 Other | | 0.03399 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72260 -389.48286 -389.48286 51.217023 -11.891536 102.34741 63.195196 -389.48286 0 72300 -389.48319 -389.48319 1.545135 4.2551727 3.0563906 -2.6761584 -389.48319 0 72400 -389.48319 -389.48319 0.31337938 0.2614734 0.32168595 0.35697878 -389.48319 0 72500 -389.48319 -389.48319 0.0030891897 0.0022924067 0.0048774159 0.0020977466 -389.48319 0 72600 -389.48319 -389.48319 0.0020049169 0.002456295 0.001693294 0.0018651618 -389.48319 0 72700 -389.48319 -389.48319 -7.1346276e-09 -5.4564812e-07 -2.7353178e-06 3.259562e-06 -389.48319 0 72800 -389.48319 -389.48319 -5.1137039e-09 -1.1513723e-09 7.4979308e-09 -2.168767e-08 -389.48319 0 72900 -389.48319 -389.48319 7.8001483e-10 1.2425009e-09 4.626615e-11 1.0512774e-09 -389.48319 0 72944 -389.48319 -389.48319 1.0226509e-09 2.8387761e-10 1.4917748e-09 1.2923003e-09 -389.48319 0 Loop time of 0.754929 on 1 procs for 684 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 = -389.482855056 -389.483192438 -389.483192438 Force two-norm initial, final = 0.162179 2.68608e-12 Force max component initial, final = 0.123128 1.79464e-12 Final line search alpha, max atom move = 1 1.79464e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63492 | 0.63492 | 0.63492 | 0.0 | 84.10 Neigh | 0.005342 | 0.005342 | 0.005342 | 0.0 | 0.71 Comm | 0.030437 | 0.030437 | 0.030437 | 0.0 | 4.03 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.08335 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72944 -389.44066 -389.44066 156.12798 169.23607 105.46321 193.68466 -389.44066 0 73000 -389.44129 -389.44129 -0.67532573 1.1904753 -0.9675947 -2.2488578 -389.44129 0 73100 -389.4413 -389.4413 0.66300736 1.8976194 0.61781594 -0.52641326 -389.4413 0 73200 -389.4413 -389.4413 0.38899912 0.91112201 -0.44816248 0.70403784 -389.4413 0 73300 -389.4413 -389.4413 2.7673788 3.9637168 2.3849708 1.9534487 -389.4413 0 73400 -389.4413 -389.4413 0.00043421201 0.0036173243 0.0020769925 -0.0043916807 -389.4413 0 73500 -389.4413 -389.4413 2.4639519e-07 -1.5174424e-07 -2.6714045e-07 1.1580702e-06 -389.4413 0 73600 -389.4413 -389.4413 -1.6014953e-08 5.9639589e-08 -8.1285909e-09 -9.9555856e-08 -389.4413 0 73700 -389.4413 -389.4413 1.5567482e-08 2.8457782e-08 5.8218799e-09 1.2422784e-08 -389.4413 0 73714 -389.4413 -389.4413 7.1059421e-09 1.1750147e-08 6.8457714e-09 2.7219076e-09 -389.4413 0 Loop time of 0.818331 on 1 procs for 770 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 = -389.440658631 -389.441304801 -389.441304801 Force two-norm initial, final = 0.345018 1.89191e-11 Force max component initial, final = 0.233026 1.41376e-11 Final line search alpha, max atom move = 1 1.41376e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6698 | 0.6698 | 0.6698 | 0.0 | 81.85 Neigh | 0.021937 | 0.021937 | 0.021937 | 0.0 | 2.68 Comm | 0.044977 | 0.044977 | 0.044977 | 0.0 | 5.50 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.09 Other | | 0.08069 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73714 -389.40299 -389.40299 270.90253 339.72257 102.05993 370.92507 -389.40299 0 73800 -389.40428 -389.40428 -0.24185199 4.791499 -2.2307703 -3.2862846 -389.40428 0 73900 -389.40429 -389.40429 0.76361267 0.9519504 0.7833428 0.55554479 -389.40429 0 74000 -389.40429 -389.40429 9.9669085e-05 0.0018471761 -0.00012246103 -0.0014257078 -389.40429 0 74100 -389.40429 -389.40429 -0.00053831838 -1.4103916e-05 -0.0013770522 -0.00022379906 -389.40429 0 74200 -389.40429 -389.40429 -3.5872205e-08 -9.1924086e-07 2.5528637e-07 5.5633787e-07 -389.40429 0 74300 -389.40429 -389.40429 -2.0474597e-09 4.5427448e-08 1.8289369e-08 -6.9859196e-08 -389.40429 0 74349 -389.40429 -389.40429 -2.4583847e-08 -1.8603428e-08 -3.5984224e-08 -1.9163889e-08 -389.40429 0 Loop time of 0.632128 on 1 procs for 635 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 = -389.402991451 -389.404286095 -389.404286095 Force two-norm initial, final = 0.625359 5.41692e-11 Force max component initial, final = 0.446357 4.33268e-11 Final line search alpha, max atom move = 1 4.33268e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49136 | 0.49136 | 0.49136 | 0.0 | 77.73 Neigh | 0.053792 | 0.053792 | 0.053792 | 0.0 | 8.51 Comm | 0.017794 | 0.017794 | 0.017794 | 0.0 | 2.81 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.10 Other | | 0.06842 | | | 10.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74349 -389.37185 -389.37185 289.25606 323.18704 75.674114 468.90702 -389.37185 0 74400 -389.37329 -389.37329 -0.50660324 12.712257 -26.958378 12.726312 -389.37329 0 74500 -389.3734 -389.3734 -8.5321215 -11.15639 -5.2467296 -9.193245 -389.3734 0 74600 -389.37341 -389.37341 -2.2148424 -2.7673231 -1.9690528 -1.9081512 -389.37341 0 74700 -389.37341 -389.37341 0.2095517 0.49705943 0.45390028 -0.3223046 -389.37341 0 74800 -389.37341 -389.37341 0.062745202 0.056381821 0.060004071 0.071849715 -389.37341 0 74900 -389.37341 -389.37341 0.00010673389 0.00040648201 0.0043647385 -0.0044510188 -389.37341 0 75000 -389.37341 -389.37341 -6.9209535e-05 -0.00017802673 -0.00017458011 0.00014497824 -389.37341 0 75100 -389.37341 -389.37341 1.3731231e-05 1.4079385e-05 1.3710811e-05 1.3403498e-05 -389.37341 0 75200 -389.37341 -389.37341 -3.4313486e-08 -4.6082091e-09 -4.8107801e-08 -5.0224447e-08 -389.37341 0 75300 -389.37341 -389.37341 6.1099397e-09 -9.9314724e-10 2.078137e-08 -1.4584035e-09 -389.37341 0 75320 -389.37341 -389.37341 9.8277118e-09 1.6982771e-09 9.3635261e-09 1.8421332e-08 -389.37341 0 Loop time of 1.01862 on 1 procs for 971 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 = -389.371853428 -389.373408895 -389.373408895 Force two-norm initial, final = 0.697335 2.50492e-11 Force max component initial, final = 0.56446 2.21746e-11 Final line search alpha, max atom move = 1 2.21746e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84804 | 0.84804 | 0.84804 | 0.0 | 83.25 Neigh | 0.038107 | 0.038107 | 0.038107 | 0.0 | 3.74 Comm | 0.027401 | 0.027401 | 0.027401 | 0.0 | 2.69 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.10 Other | | 0.1038 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75320 -389.34866 -389.34866 241.85186 207.51936 40.503306 477.5329 -389.34866 0 75400 -389.35001 -389.35001 -2.3801352 -3.194083 -2.2894501 -1.6568725 -389.35001 0 75500 -389.35001 -389.35001 -0.029849393 0.25416882 0.052199459 -0.39591646 -389.35001 0 75600 -389.35001 -389.35001 0.091371282 -0.027789435 -0.0075838415 0.30948712 -389.35001 0 75700 -389.35001 -389.35001 0.1097815 0.13462301 0.037421786 0.15729971 -389.35001 0 75800 -389.35001 -389.35001 0.00023914258 -0.00010142048 0.00023524694 0.00058360128 -389.35001 0 75900 -389.35001 -389.35001 3.6258448e-05 3.503263e-05 3.804412e-05 3.5698593e-05 -389.35001 0 75937 -389.35001 -389.35001 -1.1314624e-05 -1.0601576e-05 -1.2478062e-05 -1.0864234e-05 -389.35001 0 Loop time of 0.542214 on 1 procs for 617 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 = -389.348656904 -389.350012686 -389.350012686 Force two-norm initial, final = 0.632796 2.69361e-08 Force max component initial, final = 0.575059 1.50352e-08 Final line search alpha, max atom move = 1 1.50352e-08 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4448 | 0.4448 | 0.4448 | 0.0 | 82.03 Neigh | 0.025031 | 0.025031 | 0.025031 | 0.0 | 4.62 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 3.29 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.12 Other | | 0.05378 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75937 -389.33267 -389.33267 154.8587 40.16642 4.9793179 419.43036 -389.33267 0 76000 -389.33358 -389.33358 6.7991302 1.6987343 25.837634 -7.138978 -389.33358 0 76100 -389.33359 -389.33359 -0.1384407 -0.43067161 0.17025201 -0.15490249 -389.33359 0 76200 -389.33359 -389.33359 -0.032729701 -0.030827149 -0.046311084 -0.021050871 -389.33359 0 76300 -389.33359 -389.33359 -0.0030802566 -0.010979981 0.006425298 -0.0046860873 -389.33359 0 76400 -389.33359 -389.33359 -0.0012890133 -0.00050301101 -0.0013179432 -0.0020460858 -389.33359 0 76500 -389.33359 -389.33359 -2.2973262e-05 -3.1478389e-05 -4.2527602e-05 5.0862047e-06 -389.33359 0 76600 -389.33359 -389.33359 -9.6099186e-07 -1.6573949e-06 -1.5498858e-06 3.2430511e-07 -389.33359 0 76651 -389.33359 -389.33359 5.8984267e-08 9.8257074e-08 3.4925326e-08 4.3770402e-08 -389.33359 0 Loop time of 0.72801 on 1 procs for 714 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 = -389.332669876 -389.333593505 -389.333593505 Force two-norm initial, final = 0.509864 1.52364e-10 Force max component initial, final = 0.50525 1.18397e-10 Final line search alpha, max atom move = 1 1.18397e-10 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62097 | 0.62097 | 0.62097 | 0.0 | 85.30 Neigh | 0.021769 | 0.021769 | 0.021769 | 0.0 | 2.99 Comm | 0.020973 | 0.020973 | 0.020973 | 0.0 | 2.88 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.11 Other | | 0.06335 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76651 -389.3221 -389.3221 63.906623 -127.02881 -32.139605 350.88829 -389.3221 0 76700 -389.32274 -389.32274 -59.613576 -50.659135 -61.727854 -66.453739 -389.32274 0 76800 -389.32277 -389.32277 -0.84717587 -1.2003452 -2.0548017 0.71361932 -389.32277 0 76900 -389.32278 -389.32278 0.25046114 0.30854077 -0.2157685 0.65861113 -389.32278 0 77000 -389.32278 -389.32278 0.30952577 0.37340632 0.60015271 -0.044981708 -389.32278 0 77069 -389.32278 -389.32278 0.0062666034 0.012091227 0.0081145626 -0.0014059796 -389.32278 0 Loop time of 0.391712 on 1 procs for 418 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322098703 -389.322777192 -389.322777192 Force two-norm initial, final = 0.453211 2.75508e-05 Force max component initial, final = 0.422771 1.45737e-05 Final line search alpha, max atom move = 1 1.45737e-05 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31811 | 0.31811 | 0.31811 | 0.0 | 81.21 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 5.76 Comm | 0.013113 | 0.013113 | 0.013113 | 0.0 | 3.35 Output | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.02 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.13 Other | | 0.03733 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77069 -389.3162 -389.3162 1.0543732 -217.58273 -54.832562 275.57841 -389.3162 0 77100 -389.31657 -389.31657 -10.890903 -4.4241001 -12.910239 -15.33837 -389.31657 0 77200 -389.31665 -389.31665 -5.7455446 -1.85372 -2.1080375 -13.274876 -389.31665 0 77300 -389.31669 -389.31669 -0.55930356 -0.20946526 -0.54431874 -0.92412669 -389.31669 0 77400 -389.31669 -389.31669 0.28349742 0.35178106 0.30536697 0.19334422 -389.31669 0 77500 -389.31669 -389.31669 0.0092106246 -0.012035449 0.03572784 0.0039394829 -389.31669 0 77600 -389.31669 -389.31669 1.9637979e-05 5.8080951e-06 3.0411628e-05 2.2694214e-05 -389.31669 0 77700 -389.31669 -389.31669 5.8392247e-08 1.2733465e-07 -1.815782e-07 2.2942029e-07 -389.31669 0 77800 -389.31669 -389.31669 9.5564061e-10 2.8914638e-09 -4.7283947e-10 4.4829747e-10 -389.31669 0 77879 -389.31669 -389.31669 5.5406071e-10 -1.036793e-09 1.749035e-09 9.4994011e-10 -389.31669 0 Loop time of 0.947255 on 1 procs for 810 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 = -389.316196403 -389.316694143 -389.316694143 Force two-norm initial, final = 0.430221 2.91618e-12 Force max component initial, final = 0.332067 2.10782e-12 Final line search alpha, max atom move = 1 2.10782e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77646 | 0.77646 | 0.77646 | 0.0 | 81.97 Neigh | 0.051985 | 0.051985 | 0.051985 | 0.0 | 5.49 Comm | 0.026375 | 0.026375 | 0.026375 | 0.0 | 2.78 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.10 Other | | 0.09136 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77879 -389.31663 -389.31663 -30.235454 -195.64423 -58.654908 163.59278 -389.31663 0 77900 -389.31688 -389.31688 -13.798221 4.5844327 -17.207907 -28.771189 -389.31688 0 78000 -389.31691 -389.31691 1.9342616 2.0963473 2.2668078 1.4396298 -389.31691 0 78100 -389.31691 -389.31691 -0.0028990069 -0.0032509965 -0.0014359249 -0.0040100993 -389.31691 0 78122 -389.31691 -389.31691 -0.054536974 -0.0577972 -0.04678415 -0.059029573 -389.31691 0 Loop time of 0.228887 on 1 procs for 243 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 = -389.316631731 -389.316908627 -389.316908627 Force two-norm initial, final = 0.318858 0.00011453 Force max component initial, final = 0.235755 7.11072e-05 Final line search alpha, max atom move = 1 7.11072e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.187 | 0.187 | 0.187 | 0.0 | 81.70 Neigh | 0.011754 | 0.011754 | 0.011754 | 0.0 | 5.14 Comm | 0.0075603 | 0.0075603 | 0.0075603 | 0.0 | 3.30 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.12 Other | | 0.02225 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78122 -389.32412 -389.32412 -58.61505 -144.41999 -57.072331 25.647175 -389.32412 0 78200 -389.32443 -389.32443 0.5960289 0.67269546 0.71895172 0.39643951 -389.32443 0 78300 -389.32443 -389.32443 -0.057680783 -0.055657386 -0.062287681 -0.055097282 -389.32443 0 78400 -389.32443 -389.32443 0.012072326 0.037459616 -0.0058635542 0.0046209161 -389.32443 0 78500 -389.32443 -389.32443 -0.024887165 -0.027502442 -0.023043151 -0.024115901 -389.32443 0 78600 -389.32443 -389.32443 9.3413996e-09 -7.1938227e-06 7.6051127e-06 -3.8326572e-07 -389.32443 0 78629 -389.32443 -389.32443 2.7531925e-08 -1.0543753e-08 8.2059564e-08 1.1079965e-08 -389.32443 0 Loop time of 0.437251 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.324124501 -389.324427033 -389.324427033 Force two-norm initial, final = 0.199611 1.1456e-09 Force max component initial, final = 0.174025 2.41055e-10 Final line search alpha, max atom move = 0.5 1.20527e-10 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37345 | 0.37345 | 0.37345 | 0.0 | 85.41 Neigh | 0.00616 | 0.00616 | 0.00616 | 0.0 | 1.41 Comm | 0.013918 | 0.013918 | 0.013918 | 0.0 | 3.18 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.12 Other | | 0.0431 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78629 -389.33769 -389.33769 -75.54368 -114.36968 -56.047329 -56.214028 -389.33769 0 78700 -389.33806 -389.33806 -2.558459 -1.961703 -3.8929666 -1.8207073 -389.33806 0 78800 -389.33806 -389.33806 0.0030421887 0.0015131858 -0.0053786505 0.012992031 -389.33806 0 78900 -389.33806 -389.33806 0.0019598713 -0.005505432 0.0039195316 0.0074655142 -389.33806 0 78949 -389.33806 -389.33806 -0.00053634011 -0.00053094311 -0.0004211519 -0.00065692534 -389.33806 0 Loop time of 0.324118 on 1 procs for 320 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 = -389.337685813 -389.338062843 -389.338062843 Force two-norm initial, final = 0.178939 1.36523e-06 Force max component initial, final = 0.1378 7.91442e-07 Final line search alpha, max atom move = 1 7.91442e-07 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2476 | 0.2476 | 0.2476 | 0.0 | 76.39 Neigh | 0.039433 | 0.039433 | 0.039433 | 0.0 | 12.17 Comm | 0.0099833 | 0.0099833 | 0.0099833 | 0.0 | 3.08 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.11 Other | | 0.0267 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 50 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 : 78949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78949 -389.35279 -389.35279 -87.385374 -110.85477 -52.761617 -98.539735 -389.35279 0 79000 -389.35314 -389.35314 0.42673333 -3.4387827 -10.392446 15.111428 -389.35314 0 79100 -389.35317 -389.35317 -1.9473605 -2.0593923 -2.0469117 -1.7357776 -389.35317 0 79200 -389.35317 -389.35317 -0.89557986 -0.86854297 -1.02541 -0.79278657 -389.35317 0 79300 -389.35317 -389.35317 -0.016077925 -0.050036029 0.031877511 -0.030075258 -389.35317 0 79400 -389.35317 -389.35317 -0.00012790297 0.0034052737 0.0030793908 -0.0068683734 -389.35317 0 79500 -389.35317 -389.35317 2.5467509e-07 2.4108804e-05 -8.5261075e-05 6.1916295e-05 -389.35317 0 79600 -389.35317 -389.35317 2.3595888e-08 5.7002405e-07 -7.9608222e-08 -4.1962816e-07 -389.35317 0 79629 -389.35317 -389.35317 -5.6371798e-10 -7.934439e-09 4.1652991e-09 2.077986e-09 -389.35317 0 Loop time of 0.863632 on 1 procs for 680 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 = -389.352790633 -389.353169446 -389.353169446 Force two-norm initial, final = 0.197836 7.95209e-11 Force max component initial, final = 0.133544 2.02533e-11 Final line search alpha, max atom move = 1 2.02533e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7275 | 0.7275 | 0.7275 | 0.0 | 84.24 Neigh | 0.0465 | 0.0465 | 0.0465 | 0.0 | 5.38 Comm | 0.020094 | 0.020094 | 0.020094 | 0.0 | 2.33 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.08 Other | | 0.06871 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 106 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 : 79629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79629 -389.36245 -389.36245 -48.702351 -44.132558 -38.132742 -63.841753 -389.36245 0 79700 -389.36255 -389.36255 -6.0585434 -8.669865 -4.23077 -5.2749952 -389.36255 0 79800 -389.36256 -389.36256 1.3583496 0.97362181 1.838074 1.2633529 -389.36256 0 79900 -389.36257 -389.36257 0.019742259 0.16610333 -0.30354845 0.1966719 -389.36257 0 80000 -389.36257 -389.36257 -0.038528404 -0.034011981 -0.049032116 -0.032541115 -389.36257 0 80100 -389.36257 -389.36257 -3.2417903e-05 -0.00022909548 -9.4892475e-05 0.00022673425 -389.36257 0 80200 -389.36257 -389.36257 -8.1644476e-06 -1.1424237e-05 -1.9980689e-06 -1.1071036e-05 -389.36257 0 80300 -389.36257 -389.36257 -3.9277035e-08 -1.1803443e-07 -1.4542974e-07 1.4563306e-07 -389.36257 0 80400 -389.36257 -389.36257 1.0366867e-10 -1.7325805e-10 1.8485699e-09 -1.3643058e-09 -389.36257 0 80500 -389.36257 -389.36257 -2.9234148e-09 -1.1934957e-09 -3.256148e-09 -4.3206008e-09 -389.36257 0 80547 -389.36257 -389.36257 1.2534366e-09 3.0853804e-09 1.2354681e-09 -5.6053881e-10 -389.36257 0 Loop time of 0.812635 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 = -389.362447383 -389.3625683 -389.3625683 Force two-norm initial, final = 0.108533 4.39349e-12 Force max component initial, final = 0.0768948 3.71586e-12 Final line search alpha, max atom move = 1 3.71586e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69042 | 0.69042 | 0.69042 | 0.0 | 84.96 Neigh | 0.01337 | 0.01337 | 0.01337 | 0.0 | 1.65 Comm | 0.03847 | 0.03847 | 0.03847 | 0.0 | 4.73 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.11 Other | | 0.06933 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80547 -389.36122 -389.36122 17.884729 55.507 -19.98227 18.129458 -389.36122 0 80600 -389.36123 -389.36123 0.2778487 1.7212937 -0.87501579 -0.012731806 -389.36123 0 80700 -389.36123 -389.36123 0.026436802 0.036478621 0.0077467058 0.035085079 -389.36123 0 80800 -389.36123 -389.36123 0.0030149945 -0.0031238112 0.013389936 -0.0012211414 -389.36123 0 80900 -389.36123 -389.36123 3.556198e-07 0.0006470063 0.00044744019 -0.0010933796 -389.36123 0 80989 -389.36123 -389.36123 -9.8500516e-05 -9.0662466e-05 -9.4737296e-05 -0.00011010179 -389.36123 0 Loop time of 0.626357 on 1 procs for 442 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 = -389.361221099 -389.361233733 -389.361233733 Force two-norm initial, final = 0.0748399 2.0759e-07 Force max component initial, final = 0.0668492 1.32601e-07 Final line search alpha, max atom move = 1 1.32601e-07 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54807 | 0.54807 | 0.54807 | 0.0 | 87.50 Neigh | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.17 Comm | 0.010369 | 0.010369 | 0.010369 | 0.0 | 1.66 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.01 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.07 Other | | 0.06635 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80989 -389.34635 -389.34635 73.390237 133.93656 -8.3631931 94.597341 -389.34635 0 81000 -389.34657 -389.34657 -15.878758 -18.822549 -18.594614 -10.219109 -389.34657 0 81100 -389.34664 -389.34664 0.66346083 -0.15674709 1.3826963 0.76443327 -389.34664 0 81200 -389.34664 -389.34664 -0.0020752223 -0.25139368 0.57969967 -0.33453165 -389.34664 0 81300 -389.34664 -389.34664 -0.66140964 -0.49534585 -0.69065068 -0.79823239 -389.34664 0 81400 -389.34665 -389.34665 0.021701153 0.031792719 0.016646961 0.016663779 -389.34665 0 81500 -389.34665 -389.34665 0.004127961 0.0018240906 0.0039580658 0.0066017268 -389.34665 0 81600 -389.34665 -389.34665 4.3615168e-06 5.5608048e-06 3.940571e-06 3.5831747e-06 -389.34665 0 81700 -389.34665 -389.34665 3.1590097e-07 2.2239109e-07 2.5023282e-07 4.7507901e-07 -389.34665 0 81800 -389.34665 -389.34665 1.9126304e-08 2.9772166e-08 2.4502872e-08 3.1038724e-09 -389.34665 0 81849 -389.34665 -389.34665 -1.4375078e-09 -1.724994e-09 -2.0167413e-09 -5.7078827e-10 -389.34665 0 Loop time of 0.907326 on 1 procs for 860 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 = -389.34635035 -389.346645021 -389.346645021 Force two-norm initial, final = 0.203373 7.31247e-12 Force max component initial, final = 0.16131 2.42953e-12 Final line search alpha, max atom move = 1 2.42953e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77624 | 0.77624 | 0.77624 | 0.0 | 85.55 Neigh | 0.012264 | 0.012264 | 0.012264 | 0.0 | 1.35 Comm | 0.03382 | 0.03382 | 0.03382 | 0.0 | 3.73 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.08391 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 81849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81849 -389.31728 -389.31728 112.41437 179.39986 5.1605977 152.68266 -389.31728 0 81900 -389.31811 -389.31811 6.633713 -3.4600665 6.0349163 17.326289 -389.31811 0 82000 -389.31815 -389.31815 0.5964107 0.71038912 0.56981432 0.50902867 -389.31815 0 82100 -389.31815 -389.31815 0.018368487 -0.46728537 0.17086287 0.35152796 -389.31815 0 82200 -389.31815 -389.31815 -0.025663546 -0.056477882 -0.006122836 -0.014389921 -389.31815 0 82300 -389.31815 -389.31815 0.001443161 0.0047915782 -0.0006269321 0.0001648369 -389.31815 0 82400 -389.31815 -389.31815 -0.00043160821 0.0060367871 0.0047647295 -0.012096341 -389.31815 0 82500 -389.31815 -389.31815 -0.00011843227 -0.00034924491 0.00021330323 -0.00021935512 -389.31815 0 82600 -389.31815 -389.31815 -6.8193908e-06 -7.0810311e-06 -7.1075646e-06 -6.2695766e-06 -389.31815 0 82700 -389.31815 -389.31815 -9.7891145e-09 -3.4511474e-08 -1.2925011e-08 1.8069141e-08 -389.31815 0 82702 -389.31815 -389.31815 -7.9279238e-11 -3.0497623e-09 5.2189131e-09 -2.4069885e-09 -389.31815 0 Loop time of 0.770262 on 1 procs for 853 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 = -389.317284016 -389.31815283 -389.31815283 Force two-norm initial, final = 0.296649 1.48441e-11 Force max component initial, final = 0.216099 6.2886e-12 Final line search alpha, max atom move = 1 6.2886e-12 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65112 | 0.65112 | 0.65112 | 0.0 | 84.53 Neigh | 0.030365 | 0.030365 | 0.030365 | 0.0 | 3.94 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 2.84 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.11 Other | | 0.06591 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 82702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82702 -389.27333 -389.27333 141.78912 188.19573 23.49105 213.68058 -389.27333 0 82800 -389.27516 -389.27516 0.60055982 0.51829102 0.66321022 0.62017823 -389.27516 0 82900 -389.27516 -389.27516 1.2726595 1.7976145 1.083229 0.93713512 -389.27516 0 83000 -389.27516 -389.27516 0.022964347 0.022740396 0.023850273 0.022302372 -389.27516 0 83100 -389.27516 -389.27516 0.00045178483 0.0012431744 0.0016441374 -0.0015319573 -389.27516 0 83200 -389.27516 -389.27516 -8.2500351e-07 -8.3404753e-07 -8.3100239e-07 -8.0996062e-07 -389.27516 0 83300 -389.27516 -389.27516 -9.7962742e-09 -1.1546106e-08 -2.0994878e-08 3.1521623e-09 -389.27516 0 83400 -389.27516 -389.27516 1.5140945e-10 -1.2229452e-10 9.5099631e-10 -3.7447344e-10 -389.27516 0 83409 -389.27516 -389.27516 -3.2177705e-11 -7.7458449e-10 8.623647e-10 -1.8431333e-10 -389.27516 0 Loop time of 0.802687 on 1 procs for 707 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 = -389.27332929 -389.275161376 -389.275161376 Force two-norm initial, final = 0.370666 1.59103e-12 Force max component initial, final = 0.257453 1.03934e-12 Final line search alpha, max atom move = 1 1.03934e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70406 | 0.70406 | 0.70406 | 0.0 | 87.71 Neigh | 0.015986 | 0.015986 | 0.015986 | 0.0 | 1.99 Comm | 0.017167 | 0.017167 | 0.017167 | 0.0 | 2.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.08 Other | | 0.06466 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83409 -389.21406 -389.21406 138.1868 134.70992 44.77672 235.07374 -389.21406 0 83500 -389.21691 -389.21691 15.06199 16.114408 20.52528 8.5462818 -389.21691 0 83600 -389.21695 -389.21695 3.3269125 2.4071442 -0.71398957 8.2875828 -389.21695 0 83700 -389.21696 -389.21696 -1.9754513 -2.5119793 -3.4845775 0.070202779 -389.21696 0 83800 -389.21696 -389.21696 0.079326341 -0.2429852 0.18315267 0.29781156 -389.21696 0 83900 -389.21696 -389.21696 0.011045914 0.017784228 0.0044205802 0.010932933 -389.21696 0 84000 -389.21696 -389.21696 0.015860932 0.024716155 0.014282744 0.0085838963 -389.21696 0 84100 -389.21696 -389.21696 0.0015320636 0.00027852201 0.0026549543 0.0016627144 -389.21696 0 84200 -389.21696 -389.21696 7.59671e-07 1.0300172e-06 7.6098509e-07 4.8801072e-07 -389.21696 0 84300 -389.21696 -389.21696 -8.1701147e-09 -1.0120718e-08 -1.5995067e-08 1.6054412e-09 -389.21696 0 Loop time of 0.975803 on 1 procs for 891 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 = -389.214061066 -389.216956725 -389.216956725 Force two-norm initial, final = 0.37956 2.71637e-11 Force max component initial, final = 0.283307 1.92805e-11 Final line search alpha, max atom move = 1 1.92805e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73912 | 0.73912 | 0.73912 | 0.0 | 75.74 Neigh | 0.13974 | 0.13974 | 0.13974 | 0.0 | 14.32 Comm | 0.028632 | 0.028632 | 0.028632 | 0.0 | 2.93 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.09 Other | | 0.0673 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 274 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84300 -389.14026 -389.14026 103.06429 33.348796 60.149841 215.69425 -389.14026 0 84400 -389.14373 -389.14373 -0.30746239 -0.35681461 -0.45902286 -0.10654971 -389.14373 0 84500 -389.14374 -389.14374 0.002121898 0.00067726717 0.0097088461 -0.0040204192 -389.14374 0 84582 -389.14374 -389.14374 0.0060217946 0.0051032252 0.0050633521 0.0078988066 -389.14374 0 Loop time of 0.305107 on 1 procs for 282 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 = -389.140262708 -389.143735836 -389.143735836 Force two-norm initial, final = 0.347088 1.30089e-05 Force max component initial, final = 0.260018 9.52198e-06 Final line search alpha, max atom move = 1 9.52198e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24274 | 0.24274 | 0.24274 | 0.0 | 79.56 Neigh | 0.031375 | 0.031375 | 0.031375 | 0.0 | 10.28 Comm | 0.0080965 | 0.0080965 | 0.0080965 | 0.0 | 2.65 Output | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.01 Modify | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.09 Other | | 0.02257 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84582 -389.05356 -389.05356 104.25784 -33.884867 84.73032 261.92807 -389.05356 0 84600 -389.05761 -389.05761 -34.713965 -32.517317 -34.292878 -37.331698 -389.05761 0 84700 -389.05776 -389.05776 0.45176202 1.0576936 -2.1436808 2.4412732 -389.05776 0 84800 -389.05776 -389.05776 0.096617125 0.54101988 1.5271963 -1.7783648 -389.05776 0 84900 -389.05776 -389.05776 0.53504163 0.14822966 0.20409036 1.2528049 -389.05776 0 85000 -389.05776 -389.05776 -0.012615474 -0.012198171 -0.019053168 -0.0065950848 -389.05776 0 85100 -389.05776 -389.05776 -1.3681436e-06 1.5611208e-06 1.5954874e-05 -2.1620426e-05 -389.05776 0 85200 -389.05776 -389.05776 -2.0945696e-08 2.5903419e-06 -7.4196679e-07 -1.9112122e-06 -389.05776 0 85300 -389.05776 -389.05776 -7.5696231e-10 1.2564361e-08 -3.581694e-08 2.0981692e-08 -389.05776 0 85361 -389.05776 -389.05776 -2.9620968e-09 9.9669797e-09 -2.0124957e-08 1.2716868e-09 -389.05776 0 Loop time of 0.643345 on 1 procs for 779 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 = -389.053564828 -389.057763959 -389.057763959 Force two-norm initial, final = 0.408878 2.82262e-11 Force max component initial, final = 0.315815 2.42651e-11 Final line search alpha, max atom move = 1 2.42651e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54252 | 0.54252 | 0.54252 | 0.0 | 84.33 Neigh | 0.019173 | 0.019173 | 0.019173 | 0.0 | 2.98 Comm | 0.019878 | 0.019878 | 0.019878 | 0.0 | 3.09 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.11 Other | | 0.06089 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85361 -388.95978 -388.95978 158.35112 -8.26168 107.54841 375.76663 -388.95978 0 85400 -388.96467 -388.96467 56.690239 59.283433 55.552215 55.235067 -388.96467 0 85500 -388.96478 -388.96478 12.286756 16.598453 13.965814 6.2960023 -388.96478 0 85600 -388.9648 -388.9648 -1.6939812 -3.4773549 -3.6287578 2.024169 -388.9648 0 85700 -388.9648 -388.9648 -0.62836106 -0.21535007 0.50469637 -2.1744295 -388.9648 0 85800 -388.9648 -388.9648 -0.13078543 -0.15079966 -0.12460071 -0.11695591 -388.9648 0 85900 -388.9648 -388.9648 0.0024585787 0.0029619402 0.0023944255 0.0020193704 -388.9648 0 86000 -388.9648 -388.9648 -9.6413293e-05 -0.00042400505 -0.00033158276 0.00046634793 -388.9648 0 86100 -388.9648 -388.9648 -1.6167639e-07 -2.3891955e-07 2.6526987e-07 -5.113795e-07 -388.9648 0 86200 -388.9648 -388.9648 -1.24856e-11 7.2577361e-10 1.3247625e-09 -2.0879929e-09 -388.9648 0 86209 -388.9648 -388.9648 -1.9141423e-09 -1.5874145e-09 -4.7088978e-09 5.5388529e-10 -388.9648 0 Loop time of 0.864005 on 1 procs for 848 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 = -388.959780581 -388.964800189 -388.964800189 Force two-norm initial, final = 0.531751 1.0413e-11 Force max component initial, final = 0.453176 5.67973e-12 Final line search alpha, max atom move = 1 5.67973e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67724 | 0.67724 | 0.67724 | 0.0 | 78.38 Neigh | 0.092449 | 0.092449 | 0.092449 | 0.0 | 10.70 Comm | 0.02725 | 0.02725 | 0.02725 | 0.0 | 3.15 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.09 Other | | 0.06605 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 224 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 : 86209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86209 -388.86691 -388.86691 218.14682 46.890592 120.37363 487.17624 -388.86691 0 86300 -388.87271 -388.87271 0.78933364 0.32231764 0.42708013 1.6186031 -388.87271 0 86400 -388.87272 -388.87272 -1.2306476 -1.2389848 -1.2094733 -1.2434846 -388.87272 0 86500 -388.87272 -388.87272 -0.31966363 0.30153724 0.43904402 -1.6995722 -388.87272 0 86600 -388.87272 -388.87272 0.053979457 0.052091813 0.066371206 0.043475353 -388.87272 0 86700 -388.87272 -388.87272 0.0060322122 0.0059112974 0.0068607225 0.0053246168 -388.87272 0 86800 -388.87272 -388.87272 -0.00016646086 -0.00018882242 -0.00015999102 -0.00015056915 -388.87272 0 86900 -388.87272 -388.87272 6.9939185e-06 9.5493e-06 -4.2680258e-06 1.5700481e-05 -388.87272 0 86919 -388.87272 -388.87272 -8.6300481e-07 -8.6336532e-07 -8.438008e-07 -8.8184832e-07 -388.87272 0 Loop time of 0.590366 on 1 procs for 710 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 = -388.866906546 -388.872719064 -388.872719064 Force two-norm initial, final = 0.656007 2.05814e-09 Force max component initial, final = 0.58774 1.06383e-09 Final line search alpha, max atom move = 1 1.06383e-09 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47568 | 0.47568 | 0.47568 | 0.0 | 80.57 Neigh | 0.042389 | 0.042389 | 0.042389 | 0.0 | 7.18 Comm | 0.019085 | 0.019085 | 0.019085 | 0.0 | 3.23 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.11 Other | | 0.05245 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86919 -388.78195 -388.78195 222.16112 60.12577 104.23598 502.12163 -388.78195 0 87000 -388.78756 -388.78756 14.163799 15.88633 7.7011477 18.903919 -388.78756 0 87100 -388.7876 -388.7876 4.931859 4.7092225 6.3347936 3.751561 -388.7876 0 87200 -388.78762 -388.78762 7.271896 5.1872188 5.6791843 10.949285 -388.78762 0 87300 -388.78765 -388.78765 -1.3150338 -3.4157873 -4.868314 4.3390001 -388.78765 0 87400 -388.78765 -388.78765 -0.0092995574 -0.00010967907 -0.036093628 0.0083046347 -388.78765 0 87500 -388.78765 -388.78765 -0.0029921294 -0.0072856795 0.019864177 -0.021554885 -388.78765 0 87600 -388.78765 -388.78765 -0.00028874808 -0.00033967498 -0.00014363193 -0.00038293733 -388.78765 0 87700 -388.78765 -388.78765 3.7019399e-08 3.4006155e-08 -1.0581699e-07 1.8286903e-07 -388.78765 0 87800 -388.78765 -388.78765 1.9777574e-08 5.4462838e-09 3.3198465e-08 2.0687973e-08 -388.78765 0 87900 -388.78765 -388.78765 1.1634763e-08 3.1235071e-08 5.7081116e-09 -2.0388945e-09 -388.78765 0 87914 -388.78765 -388.78765 1.0031514e-08 3.0051594e-09 3.042065e-08 -3.3312669e-09 -388.78765 0 Loop time of 1.7546 on 1 procs for 995 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 = -388.781946721 -388.787653947 -388.787653947 Force two-norm initial, final = 0.664689 3.82359e-11 Force max component initial, final = 0.606065 3.67351e-11 Final line search alpha, max atom move = 1 3.67351e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4571 | 1.4571 | 1.4571 | 0.0 | 83.05 Neigh | 0.094677 | 0.094677 | 0.094677 | 0.0 | 5.40 Comm | 0.044715 | 0.044715 | 0.044715 | 0.0 | 2.55 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.01 Modify | 0.0010564 | 0.0010564 | 0.0010564 | 0.0 | 0.06 Other | | 0.1568 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15430 ave 15430 max 15430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15430 Ave neighs/atom = 133.017 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87914 -388.70779 -388.70779 199.07107 53.700756 77.984842 465.52761 -388.70779 0 88000 -388.71334 -388.71334 -13.415051 -7.8010612 -14.273797 -18.170294 -388.71334 0 88100 -388.71336 -388.71336 0.72840939 0.84199291 0.026630426 1.3166048 -388.71336 0 88200 -388.71336 -388.71336 -1.6825555 -1.3861739 -1.4945902 -2.1669023 -388.71336 0 88300 -388.71336 -388.71336 0.038751115 0.61491705 -0.17919215 -0.31947156 -388.71336 0 88400 -388.71336 -388.71336 0.010815328 -0.0051304574 0.071049511 -0.03347307 -388.71336 0 88500 -388.71336 -388.71336 0.0098770944 0.0114808 0.0026067261 0.015543757 -388.71336 0 88600 -388.71336 -388.71336 0.0002215882 0.0001025133 6.8434185e-05 0.00049381711 -388.71336 0 88700 -388.71336 -388.71336 -1.5643941e-08 3.6430663e-07 -5.0865722e-08 -3.6037273e-07 -388.71336 0 88800 -388.71336 -388.71336 1.6608364e-08 1.5895452e-08 2.034741e-08 1.358223e-08 -388.71336 0 88900 -388.71336 -388.71336 1.661696e-09 1.351353e-09 1.3882845e-09 2.2454506e-09 -388.71336 0 88901 -388.71336 -388.71336 -6.8165445e-10 -1.0734008e-09 -9.1474622e-10 -5.6816321e-11 -388.71336 0 Loop time of 1.29298 on 1 procs for 987 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 = -388.707789041 -388.713359247 -388.713359247 Force two-norm initial, final = 0.612408 2.57246e-12 Force max component initial, final = 0.562193 1.29711e-12 Final line search alpha, max atom move = 1 1.29711e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0947 | 1.0947 | 1.0947 | 0.0 | 84.66 Neigh | 0.053442 | 0.053442 | 0.053442 | 0.0 | 4.13 Comm | 0.025877 | 0.025877 | 0.025877 | 0.0 | 2.00 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.08 Other | | 0.1177 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88901 -388.64886 -388.64886 244.33165 152.82581 83.106911 497.06222 -388.64886 0 89000 -388.65641 -388.65641 10.844404 15.22578 10.63917 6.6682635 -388.65641 0 89100 -388.65653 -388.65653 4.0811582 3.7739059 5.4038127 3.0657559 -388.65653 0 89200 -388.65653 -388.65653 -0.56054395 -0.23585278 -1.7344933 0.28871417 -388.65653 0 89300 -388.65653 -388.65653 -0.76356469 -0.36211086 -0.68260332 -1.2459799 -388.65653 0 89400 -388.65653 -388.65653 0.019208574 0.01798888 0.020901026 0.018735817 -388.65653 0 89500 -388.65653 -388.65653 0.00022454209 0.00023750994 -6.9996002e-05 0.00050611234 -388.65653 0 89600 -388.65653 -388.65653 -6.4321845e-07 -4.801552e-05 2.6289962e-05 1.9795903e-05 -388.65653 0 89700 -388.65653 -388.65653 -2.2496965e-07 -5.7204023e-07 -8.553231e-09 -9.4315498e-08 -388.65653 0 89800 -388.65653 -388.65653 1.7961166e-08 2.6904978e-08 3.9119318e-08 -1.2140796e-08 -388.65653 0 89826 -388.65653 -388.65653 -1.0646734e-08 -1.4973804e-08 -1.0577054e-08 -6.3893435e-09 -388.65653 0 Loop time of 1.07813 on 1 procs for 925 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648864881 -388.656528732 -388.656528732 Force two-norm initial, final = 0.67137 3.04173e-11 Force max component initial, final = 0.60062 1.81085e-11 Final line search alpha, max atom move = 1 1.81085e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91006 | 0.91006 | 0.91006 | 0.0 | 84.41 Neigh | 0.050184 | 0.050184 | 0.050184 | 0.0 | 4.65 Comm | 0.026681 | 0.026681 | 0.026681 | 0.0 | 2.47 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.09 Other | | 0.09006 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 107 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 : 89826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89826 -388.61569 -388.61569 286.60709 288.72649 110.38149 460.71328 -388.61569 0 89900 -388.62413 -388.62413 57.126612 65.965082 42.570216 62.844539 -388.62413 0 90000 -388.62429 -388.62429 0.13743624 -1.7561096 1.2912853 0.87713298 -388.62429 0 90100 -388.62429 -388.62429 -0.019667154 -0.023355479 -0.048192098 0.012546116 -388.62429 0 90200 -388.62429 -388.62429 -4.3822836e-05 -0.00033012519 0.00043340317 -0.00023474649 -388.62429 0 90300 -388.62429 -388.62429 2.6617157e-05 2.6819054e-05 2.3634107e-05 2.9398309e-05 -388.62429 0 90400 -388.62429 -388.62429 -2.5279096e-09 -5.1738291e-10 -4.3675723e-09 -2.6987737e-09 -388.62429 0 90451 -388.62429 -388.62429 -1.3532475e-08 -1.5835925e-08 -1.3492275e-08 -1.1269224e-08 -388.62429 0 Loop time of 0.61982 on 1 procs for 625 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 = -388.615693963 -388.624288386 -388.624288386 Force two-norm initial, final = 0.696793 2.87154e-11 Force max component initial, final = 0.557203 1.91712e-11 Final line search alpha, max atom move = 1 1.91712e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48516 | 0.48516 | 0.48516 | 0.0 | 78.28 Neigh | 0.056009 | 0.056009 | 0.056009 | 0.0 | 9.04 Comm | 0.019835 | 0.019835 | 0.019835 | 0.0 | 3.20 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.11 Other | | 0.05798 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90451 -388.60678 -388.60678 277.18507 353.32338 118.09318 360.13866 -388.60678 0 90500 -388.61124 -388.61124 -7.3911879 22.535155 39.816912 -84.52563 -388.61124 0 90600 -388.61185 -388.61185 -0.14340044 0.085142913 -0.11415854 -0.4011857 -388.61185 0 90700 -388.61186 -388.61186 1.8524293 1.2462165 2.6310142 1.6800571 -388.61186 0 90800 -388.61186 -388.61186 0.018517851 -0.0066920278 0.072134271 -0.0098886912 -388.61186 0 90900 -388.61186 -388.61186 0.00052107469 -0.00015163197 0.001509055 0.000205801 -388.61186 0 91000 -388.61186 -388.61186 1.9489291e-05 2.0383922e-05 1.4747487e-05 2.3336464e-05 -388.61186 0 91100 -388.61186 -388.61186 3.3770109e-08 -1.6155397e-07 4.7920592e-07 -2.1634163e-07 -388.61186 0 91200 -388.61186 -388.61186 4.0358371e-09 4.4377074e-10 4.8593438e-09 6.8043968e-09 -388.61186 0 91278 -388.61186 -388.61186 -4.7833463e-08 -4.1419066e-08 -3.6422959e-08 -6.5658365e-08 -388.61186 0 Loop time of 0.90682 on 1 procs for 827 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 = -388.606780583 -388.611858434 -388.611858434 Force two-norm initial, final = 0.641751 1.05483e-10 Force max component initial, final = 0.436082 7.95103e-11 Final line search alpha, max atom move = 1 7.95103e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.737 | 0.737 | 0.737 | 0.0 | 81.27 Neigh | 0.05544 | 0.05544 | 0.05544 | 0.0 | 6.11 Comm | 0.026806 | 0.026806 | 0.026806 | 0.0 | 2.96 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.11 Other | | 0.08646 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91278 -388.60694 -388.60694 201.68735 297.38744 83.653923 224.02068 -388.60694 0 91300 -388.60837 -388.60837 -16.956757 -1.9046232 -26.582224 -22.383424 -388.60837 0 91400 -388.60876 -388.60876 -0.61935306 -0.39901473 0.084290673 -1.5433351 -388.60876 0 91500 -388.60876 -388.60876 -0.11629895 -0.14454727 -0.07409377 -0.1302558 -388.60876 0 91600 -388.60876 -388.60876 0.0051420155 0.00060868956 0.0090456209 0.0057717361 -388.60876 0 91700 -388.60876 -388.60876 -0.00010038494 -0.0001007629 -0.00010084977 -9.9542156e-05 -388.60876 0 91800 -388.60876 -388.60876 1.4253423e-06 1.2716274e-06 2.0445411e-06 9.5985851e-07 -388.60876 0 91900 -388.60876 -388.60876 1.8839583e-10 -8.4745087e-10 1.4208421e-09 -8.2037672e-12 -388.60876 0 91992 -388.60876 -388.60876 -2.6135475e-09 -3.1399983e-09 -1.5656495e-09 -3.1349947e-09 -388.60876 0 Loop time of 0.837762 on 1 procs for 714 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 = -388.606937341 -388.608761609 -388.608761609 Force two-norm initial, final = 0.468976 6.38221e-12 Force max component initial, final = 0.360467 3.80765e-12 Final line search alpha, max atom move = 1 3.80765e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68014 | 0.68014 | 0.68014 | 0.0 | 81.19 Neigh | 0.022155 | 0.022155 | 0.022155 | 0.0 | 2.64 Comm | 0.02178 | 0.02178 | 0.02178 | 0.0 | 2.60 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.1127 | | | 13.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15384 ave 15384 max 15384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15384 Ave neighs/atom = 132.621 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91992 -388.60776 -388.60776 103.84214 171.6001 37.371393 102.55493 -388.60776 0 92000 -388.60796 -388.60796 14.316251 12.125271 16.001346 14.822136 -388.60796 0 92100 -388.60814 -388.60814 0.50252221 -3.4234723 5.9465614 -1.0155225 -388.60814 0 92200 -388.60814 -388.60814 0.014903147 0.16778677 -0.12092708 -0.0021502486 -388.60814 0 92300 -388.60814 -388.60814 -0.2379026 -0.31138961 -0.19174815 -0.21057004 -388.60814 0 92400 -388.60814 -388.60814 -0.023303509 -0.12084783 -0.022533766 0.073471067 -388.60814 0 92423 -388.60814 -388.60814 0.001066406 -0.0007722363 0.0097250341 -0.0057535796 -388.60814 0 Loop time of 0.62081 on 1 procs for 431 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607760189 -388.608142695 -388.608142695 Force two-norm initial, final = 0.248941 1.60653e-05 Force max component initial, final = 0.208134 1.18002e-05 Final line search alpha, max atom move = 1 1.18002e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40294 | 0.40294 | 0.40294 | 0.0 | 64.91 Neigh | 0.073828 | 0.073828 | 0.073828 | 0.0 | 11.89 Comm | 0.043373 | 0.043373 | 0.043373 | 0.0 | 6.99 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.08 Other | | 0.1 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92423 -388.6081 -388.6081 3.444148 12.390038 -5.8063901 3.7487962 -388.6081 0 92500 -388.6081 -388.6081 -0.010205949 -0.019765611 -0.0069431092 -0.0039091271 -388.6081 0 92600 -388.6081 -388.6081 -0.0017148579 -0.0040657079 -0.0012801982 0.00020133249 -388.6081 0 92680 -388.6081 -388.6081 -0.00097138269 0.0018399393 -0.0016061873 -0.0031479002 -388.6081 0 Loop time of 0.227447 on 1 procs for 257 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 = -388.608096127 -388.60809673 -388.60809673 Force two-norm initial, final = 0.0172441 5.81775e-06 Force max component initial, final = 0.0150327 3.81931e-06 Final line search alpha, max atom move = 1 3.81931e-06 Iterations, force evaluations = 257 514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19585 | 0.19585 | 0.19585 | 0.0 | 86.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072589 | 0.0072589 | 0.0072589 | 0.0 | 3.19 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.13 Other | | 0.02402 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 92680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92680 -388.60834 -388.60834 -98.426712 -151.17365 -48.842794 -95.263689 -388.60834 0 92700 -388.60858 -388.60858 -5.602826 -7.4813776 -6.7765519 -2.5505485 -388.60858 0 92800 -388.60865 -388.60865 3.5178888 8.9995697 0.90213153 0.65196501 -388.60865 0 92900 -388.60867 -388.60867 -0.82838797 -1.5033419 -1.1915537 0.20973171 -388.60867 0 93000 -388.60867 -388.60867 0.039112277 0.097715539 -0.088178141 0.10779943 -388.60867 0 93100 -388.60867 -388.60867 3.2004529e-05 -0.0037783969 0.0072942798 -0.0034198693 -388.60867 0 93200 -388.60867 -388.60867 4.0652311e-06 -1.8440315e-06 -0.00013854932 0.00015258904 -388.60867 0 93300 -388.60867 -388.60867 3.5942136e-09 -6.5991973e-09 3.1899958e-09 1.4191842e-08 -388.60867 0 93400 -388.60867 -388.60867 1.2427611e-08 4.4715564e-10 1.0121502e-08 2.6714174e-08 -388.60867 0 93477 -388.60867 -388.60867 -2.4257132e-09 1.9158672e-09 4.0359238e-09 -1.3228931e-08 -388.60867 0 Loop time of 1.14796 on 1 procs for 797 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 = -388.608335151 -388.608671113 -388.608671113 Force two-norm initial, final = 0.22679 1.8308e-11 Force max component initial, final = 0.183419 1.60497e-11 Final line search alpha, max atom move = 1 1.60497e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0085 | 1.0085 | 1.0085 | 0.0 | 87.85 Neigh | 0.035533 | 0.035533 | 0.035533 | 0.0 | 3.10 Comm | 0.025612 | 0.025612 | 0.025612 | 0.0 | 2.23 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.08 Other | | 0.0772 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93477 -388.60992 -388.60992 -184.38048 -266.47837 -95.088647 -191.57443 -388.60992 0 93500 -388.61096 -388.61096 -22.013998 -26.053195 -30.791722 -9.1970758 -388.61096 0 93600 -388.61137 -388.61137 -5.0328108 -3.0892314 -7.8538365 -4.1553644 -388.61137 0 93700 -388.61139 -388.61139 4.0372228 6.2333958 3.8274976 2.0507749 -388.61139 0 93800 -388.61139 -388.61139 -1.3886058 -1.3473917 -1.1533605 -1.6650652 -388.61139 0 93900 -388.61139 -388.61139 -0.13380449 -0.022923012 -0.20977916 -0.1687113 -388.61139 0 94000 -388.61139 -388.61139 0.081161372 0.077143582 0.090365544 0.07597499 -388.61139 0 94100 -388.61139 -388.61139 0.0029422405 0.0022122263 0.0034004625 0.0032140328 -388.61139 0 94200 -388.61139 -388.61139 -0.00041461922 -0.0053212117 0.0032053322 0.00087202184 -388.61139 0 94300 -388.61139 -388.61139 -1.9988146e-08 -2.2866204e-08 3.6750414e-09 -4.0773276e-08 -388.61139 0 94334 -388.61139 -388.61139 -2.9603098e-08 -5.1311554e-08 -3.9209035e-08 1.7112959e-09 -388.61139 0 Loop time of 1.10661 on 1 procs for 857 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 = -388.609921428 -388.611394856 -388.611394856 Force two-norm initial, final = 0.419579 1.22741e-10 Force max component initial, final = 0.32322 6.22116e-11 Final line search alpha, max atom move = 1 6.22116e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91068 | 0.91068 | 0.91068 | 0.0 | 82.30 Neigh | 0.045145 | 0.045145 | 0.045145 | 0.0 | 4.08 Comm | 0.041333 | 0.041333 | 0.041333 | 0.0 | 3.74 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.08 Other | | 0.1084 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 94334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94334 -388.61769 -388.61769 -234.41595 -294.58321 -141.64507 -267.01957 -388.61769 0 94400 -388.62108 -388.62108 1.7977671 -36.136502 9.9197889 31.610014 -388.62108 0 94500 -388.62116 -388.62116 -2.7127459 -0.19217433 -3.0133447 -4.9327188 -388.62116 0 94600 -388.62117 -388.62117 -3.1791622 -3.2833752 -0.085778987 -6.1683323 -388.62117 0 94700 -388.62117 -388.62117 -0.20989212 -0.4987658 -0.16120055 0.030289985 -388.62117 0 94800 -388.62117 -388.62117 -0.12013899 0.047809867 -0.18591448 -0.22231236 -388.62117 0 94853 -388.62117 -388.62117 0.0055080489 0.0081791579 0.0045205801 0.0038244088 -388.62117 0 Loop time of 0.503049 on 1 procs for 519 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617694887 -388.621167021 -388.621167021 Force two-norm initial, final = 0.522524 1.42121e-05 Force max component initial, final = 0.357093 9.90797e-06 Final line search alpha, max atom move = 1 9.90797e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39904 | 0.39904 | 0.39904 | 0.0 | 79.32 Neigh | 0.037709 | 0.037709 | 0.037709 | 0.0 | 7.50 Comm | 0.017233 | 0.017233 | 0.017233 | 0.0 | 3.43 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.13 Other | | 0.04833 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94853 -388.63929 -388.63929 -244.22722 -238.29099 -165.19249 -329.19819 -388.63929 0 94900 -388.64547 -388.64547 -15.777641 -23.366101 -22.376967 -1.5898551 -388.64547 0 95000 -388.64603 -388.64603 -9.1104864 -1.518161 -23.877269 -1.9360295 -388.64603 0 95100 -388.64607 -388.64607 0.12920285 0.12303241 0.15883875 0.10573739 -388.64607 0 95200 -388.64607 -388.64607 -0.0091228053 -0.010196716 -0.0089088592 -0.0082628409 -388.64607 0 95300 -388.64607 -388.64607 -3.0302119e-05 -8.8251344e-05 -5.0797145e-05 4.8142133e-05 -388.64607 0 95400 -388.64607 -388.64607 -3.5188121e-07 -3.0023423e-07 -2.4518232e-07 -5.1022707e-07 -388.64607 0 95450 -388.64607 -388.64607 -5.274252e-09 -1.2017374e-09 -5.4005131e-09 -9.2205054e-09 -388.64607 0 Loop time of 0.656027 on 1 procs for 597 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 = -388.639293616 -388.646067632 -388.646067632 Force two-norm initial, final = 0.551928 2.79304e-11 Force max component initial, final = 0.398707 1.11668e-11 Final line search alpha, max atom move = 1 1.11668e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50633 | 0.50633 | 0.50633 | 0.0 | 77.18 Neigh | 0.05513 | 0.05513 | 0.05513 | 0.0 | 8.40 Comm | 0.019541 | 0.019541 | 0.019541 | 0.0 | 2.98 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.09 Other | | 0.0743 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 130 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95450 -388.686 -388.686 -265.0502 -167.47036 -153.77107 -473.90917 -388.686 0 95500 -388.69559 -388.69559 -35.914118 0.19775163 -9.3305036 -98.609603 -388.69559 0 95600 -388.69701 -388.69701 -54.168625 -29.722422 -35.215561 -97.567893 -388.69701 0 95700 -388.69781 -388.69781 -25.426687 -19.257243 -20.547067 -36.47575 -388.69781 0 95800 -388.69785 -388.69785 -3.2716558 -1.405382 -1.8028469 -6.6067386 -388.69785 0 95900 -388.69786 -388.69786 -0.79307549 0.21154672 -1.9391935 -0.6515797 -388.69786 0 96000 -388.69786 -388.69786 -0.69478797 -0.68819029 -0.53593376 -0.86023987 -388.69786 0 96100 -388.69786 -388.69786 -0.077603625 0.092862499 0.035330281 -0.36100365 -388.69786 0 96200 -388.69786 -388.69786 -0.015340164 -0.010924014 -0.0046234437 -0.030473033 -388.69786 0 96300 -388.69786 -388.69786 -0.00040660205 -0.0051593617 -0.004148742 0.0080882975 -388.69786 0 96400 -388.69786 -388.69786 -3.1865809e-06 5.7287703e-06 -4.8112932e-06 -1.047722e-05 -388.69786 0 96500 -388.69786 -388.69786 -1.670928e-07 -3.9784295e-06 1.4033049e-06 2.0738463e-06 -388.69786 0 96600 -388.69786 -388.69786 3.0658066e-08 1.8938811e-07 1.3703324e-08 -1.1111723e-07 -388.69786 0 96700 -388.69786 -388.69786 9.7481147e-09 8.7389788e-09 1.0628151e-08 9.8772148e-09 -388.69786 0 96800 -388.69786 -388.69786 4.7128203e-10 1.4673732e-09 1.8607828e-10 -2.3960536e-10 -388.69786 0 96817 -388.69786 -388.69786 -5.9902082e-10 -4.4460609e-10 7.1037835e-10 -2.0628347e-09 -388.69786 0 Loop time of 1.71891 on 1 procs for 1367 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 = -388.685995399 -388.697858822 -388.697858822 Force two-norm initial, final = 0.664363 3.0181e-12 Force max component initial, final = 0.573298 2.49589e-12 Final line search alpha, max atom move = 1 2.49589e-12 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.314 | 1.314 | 1.314 | 0.0 | 76.44 Neigh | 0.19213 | 0.19213 | 0.19213 | 0.0 | 11.18 Comm | 0.049028 | 0.049028 | 0.049028 | 0.0 | 2.85 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.08 Other | | 0.1621 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 420 Dangerous builds = 336 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96817 -388.7665 -388.7665 -271.56208 -90.384547 -123.3827 -600.91899 -388.7665 0 96900 -388.776 -388.776 -1.9941877 0.31192498 -7.3956309 1.1011429 -388.776 0 97000 -388.77607 -388.77607 -0.63621038 -1.2361609 -0.4303496 -0.24212059 -388.77607 0 97100 -388.77607 -388.77607 -1.8839537 -2.3942252 -2.2501925 -1.0074435 -388.77607 0 97200 -388.77607 -388.77607 -0.16644405 0.086751853 -0.2314723 -0.35461171 -388.77607 0 97300 -388.77607 -388.77607 -0.099247973 -0.10326568 -0.158986 -0.035492243 -388.77607 0 97400 -388.77607 -388.77607 -0.042982421 0.03283285 -0.098967986 -0.062812127 -388.77607 0 97500 -388.77607 -388.77607 -0.28185392 -0.30927598 -0.26641579 -0.26986998 -388.77607 0 97600 -388.77607 -388.77607 -0.0058628115 -0.0051107775 -0.0057372554 -0.0067404017 -388.77607 0 97700 -388.77607 -388.77607 -3.8959859e-05 0.00017011604 -0.00014792113 -0.00013907449 -388.77607 0 97772 -388.77607 -388.77607 -2.0984159e-07 -1.1070718e-07 5.6238057e-07 -1.0811982e-06 -388.77607 0 Loop time of 1.12155 on 1 procs for 955 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 = -388.7664991 -388.776072129 -388.776072129 Force two-norm initial, final = 0.779304 6.45122e-09 Force max component initial, final = 0.725942 1.30649e-09 Final line search alpha, max atom move = 1 1.30649e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9224 | 0.9224 | 0.9224 | 0.0 | 82.24 Neigh | 0.039927 | 0.039927 | 0.039927 | 0.0 | 3.56 Comm | 0.028079 | 0.028079 | 0.028079 | 0.0 | 2.50 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.09 Other | | 0.13 | | | 11.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 87 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 : 97772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97772 -388.86449 -388.86449 -293.46289 -81.28749 -128.36377 -670.73741 -388.86449 0 97800 -388.87215 -388.87215 -4.3379191 16.986797 6.7412988 -36.741853 -388.87215 0 97900 -388.87329 -388.87329 -0.4978391 -5.9335441 2.2004256 2.2396012 -388.87329 0 98000 -388.8733 -388.8733 -0.15952162 0.0085467362 -0.28093544 -0.20617616 -388.8733 0 98100 -388.8733 -388.8733 -0.38004262 -0.048537402 -0.53452985 -0.55706061 -388.8733 0 98200 -388.8733 -388.8733 0.11623623 0.047551074 -0.037563373 0.33872099 -388.8733 0 98262 -388.8733 -388.8733 0.0018441027 0.003148263 0.0016065523 0.00077749299 -388.8733 0 Loop time of 0.576708 on 1 procs for 490 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 = -388.864491797 -388.8733015 -388.8733015 Force two-norm initial, final = 0.863635 5.5587e-06 Force max component initial, final = 0.809512 3.79577e-06 Final line search alpha, max atom move = 1 3.79577e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42905 | 0.42905 | 0.42905 | 0.0 | 74.40 Neigh | 0.068635 | 0.068635 | 0.068635 | 0.0 | 11.90 Comm | 0.027602 | 0.027602 | 0.027602 | 0.0 | 4.79 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.08 Other | | 0.05085 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 106 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98262 -388.97622 -388.97622 -314.11538 -82.207833 -136.98973 -723.14858 -388.97622 0 98300 -388.98422 -388.98422 -11.341895 -3.2482531 -48.56675 17.789318 -388.98422 0 98400 -388.98514 -388.98514 -0.62046808 0.8819074 -2.0960178 -0.64729383 -388.98514 0 98500 -388.98515 -388.98515 0.015900629 1.1270297 0.25636318 -1.335691 -388.98515 0 98600 -388.98515 -388.98515 -0.78473116 -0.7933572 -0.8501006 -0.71073569 -388.98515 0 98660 -388.98515 -388.98515 0.011901288 0.02784569 -0.036671654 0.044529829 -388.98515 0 Loop time of 0.530911 on 1 procs for 398 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 = -388.97621938 -388.985146694 -388.985146694 Force two-norm initial, final = 0.931564 9.25291e-05 Force max component initial, final = 0.87209 5.37132e-05 Final line search alpha, max atom move = 1 5.37132e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43074 | 0.43074 | 0.43074 | 0.0 | 81.13 Neigh | 0.04352 | 0.04352 | 0.04352 | 0.0 | 8.20 Comm | 0.011934 | 0.011934 | 0.011934 | 0.0 | 2.25 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.08 Other | | 0.04425 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 109 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 : 98660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98660 -389.09762 -389.09762 -301.40866 -55.678931 -118.01241 -730.53464 -389.09762 0 98700 -389.10597 -389.10597 7.9143857 12.271433 4.5784248 6.8932998 -389.10597 0 98800 -389.10634 -389.10634 -8.6678288 -14.416014 -6.2489969 -5.3384758 -389.10634 0 98900 -389.10636 -389.10636 -0.69428627 -2.5702568 -2.3685495 2.8559475 -389.10636 0 99000 -389.10636 -389.10636 -0.39595356 -1.079894 0.6227048 -0.7306715 -389.10636 0 99100 -389.10636 -389.10636 0.17812056 0.21756968 0.1963244 0.12046759 -389.10636 0 99200 -389.10636 -389.10636 -0.0012432395 -0.0013845265 -0.0011206682 -0.0012245239 -389.10636 0 99300 -389.10636 -389.10636 6.3309493e-06 6.661785e-06 7.0257068e-06 5.3053561e-06 -389.10636 0 99400 -389.10636 -389.10636 3.3850095e-07 3.4321441e-07 6.1385648e-07 5.8431959e-08 -389.10636 0 99500 -389.10636 -389.10636 -3.4497396e-09 -2.836023e-09 -4.7508267e-09 -2.762369e-09 -389.10636 0 99546 -389.10636 -389.10636 -2.1225294e-09 -1.6703399e-09 -2.9138233e-09 -1.7834251e-09 -389.10636 0 Loop time of 0.838578 on 1 procs for 886 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097624898 -389.106362086 -389.106362086 Force two-norm initial, final = 0.937989 4.68747e-12 Force max component initial, final = 0.880407 3.5099e-12 Final line search alpha, max atom move = 1 3.5099e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69249 | 0.69249 | 0.69249 | 0.0 | 82.58 Neigh | 0.044382 | 0.044382 | 0.044382 | 0.0 | 5.29 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 3.03 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.11 Other | | 0.07522 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 97 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99546 -389.22153 -389.22153 -260.88245 -32.852604 -75.646077 -674.14866 -389.22153 0 99600 -389.22901 -389.22901 5.4677223 25.335608 17.246857 -26.179298 -389.22901 0 99700 -389.22916 -389.22916 -10.22907 -10.125088 -10.616354 -9.9457682 -389.22916 0 99800 -389.22917 -389.22917 4.6125996 5.284084 5.2070778 3.346637 -389.22917 0 99900 -389.22917 -389.22917 0.0064057522 0.040952036 -0.014338054 -0.007396725 -389.22917 0 100000 -389.22917 -389.22917 -0.012572788 -0.011193692 -0.04948054 0.022955868 -389.22917 0 100100 -389.22917 -389.22917 -0.0065242231 -0.028106531 0.026181122 -0.01764726 -389.22917 0 100200 -389.22917 -389.22917 -0.0070970429 -0.0044266847 -0.0093046312 -0.0075598127 -389.22917 0 100300 -389.22917 -389.22917 2.8156091e-07 -1.2181527e-06 -1.3006111e-06 3.3634465e-06 -389.22917 0 100400 -389.22917 -389.22917 -4.9471048e-09 5.9886646e-10 -1.0461003e-08 -4.9791783e-09 -389.22917 0 100448 -389.22917 -389.22917 -3.4523221e-09 -1.0085689e-08 -1.311609e-09 1.0403315e-09 -389.22917 0 Loop time of 1.00035 on 1 procs for 902 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221525441 -389.229169722 -389.229169722 Force two-norm initial, final = 0.866278 2.81049e-11 Force max component initial, final = 0.812014 1.21399e-11 Final line search alpha, max atom move = 1 1.21399e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81227 | 0.81227 | 0.81227 | 0.0 | 81.20 Neigh | 0.066031 | 0.066031 | 0.066031 | 0.0 | 6.60 Comm | 0.025762 | 0.025762 | 0.025762 | 0.0 | 2.58 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.09516 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 112 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100448 -389.33842 -389.33842 -229.92574 -72.826834 -27.245855 -589.70454 -389.33842 0 100500 -389.34448 -389.34448 -6.6552637 19.255192 10.592186 -49.813169 -389.34448 0 100600 -389.34465 -389.34465 -12.633357 0.093177318 -12.497176 -25.496072 -389.34465 0 100700 -389.34467 -389.34467 -6.2174763 -3.2127347 -1.9640721 -13.475622 -389.34467 0 100800 -389.34468 -389.34468 -0.084234989 -0.028235511 -0.014332051 -0.21013741 -389.34468 0 100900 -389.34468 -389.34468 0.027322078 -0.015828444 -0.0089616902 0.10675637 -389.34468 0 101000 -389.34468 -389.34468 0.0027087283 -0.0041572757 0.077186627 -0.064903166 -389.34468 0 101100 -389.34468 -389.34468 -0.026327734 -0.0485619 -0.073735727 0.043314425 -389.34468 0 101200 -389.34468 -389.34468 4.3864937e-05 -0.00034656979 -0.00032301584 0.00080118044 -389.34468 0 101300 -389.34468 -389.34468 9.0819255e-08 5.452754e-07 7.0232033e-07 -9.7513796e-07 -389.34468 0 101400 -389.34468 -389.34468 -6.9108301e-09 -1.2846997e-08 -9.6881186e-09 1.8026256e-09 -389.34468 0 101419 -389.34468 -389.34468 -1.5463627e-08 -1.1431589e-08 -1.7402955e-08 -1.7556338e-08 -389.34468 0 Loop time of 1.10057 on 1 procs for 971 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 = -389.338420008 -389.344679181 -389.344679181 Force two-norm initial, final = 0.765437 3.80631e-11 Force max component initial, final = 0.710025 2.11436e-11 Final line search alpha, max atom move = 1 2.11436e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82586 | 0.82586 | 0.82586 | 0.0 | 75.04 Neigh | 0.12402 | 0.12402 | 0.12402 | 0.0 | 11.27 Comm | 0.033233 | 0.033233 | 0.033233 | 0.0 | 3.02 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010638 | 0.0010638 | 0.0010638 | 0.0 | 0.10 Other | | 0.1162 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 262 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 : 101419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101419 -389.44051 -389.44051 -202.4337 -132.74068 14.052439 -488.61285 -389.44051 0 101500 -389.445 -389.445 -1.4372741 -4.705025 -1.2729887 1.6661913 -389.445 0 101600 -389.44504 -389.44504 2.3405617 2.7955777 1.9817972 2.2443103 -389.44504 0 101700 -389.44504 -389.44504 0.045964209 -0.2754208 0.15498852 0.25832491 -389.44504 0 101800 -389.44504 -389.44504 0.032082166 0.022924971 0.022854799 0.050466728 -389.44504 0 101900 -389.44504 -389.44504 8.6792149e-05 6.8017833e-05 0.00016826059 2.4098024e-05 -389.44504 0 102000 -389.44504 -389.44504 2.9994138e-07 -8.0150928e-06 2.1525254e-06 6.7623915e-06 -389.44504 0 102100 -389.44504 -389.44504 4.6232256e-09 8.4801703e-10 -2.0557405e-08 3.3579065e-08 -389.44504 0 102124 -389.44504 -389.44504 -2.2733123e-08 -3.7867689e-08 -4.0668387e-08 1.0336707e-08 -389.44504 0 Loop time of 0.901473 on 1 procs for 705 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 = -389.440506818 -389.445038332 -389.445038332 Force two-norm initial, final = 0.653576 6.82762e-11 Force max component initial, final = 0.588133 4.89337e-11 Final line search alpha, max atom move = 1 4.89337e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72569 | 0.72569 | 0.72569 | 0.0 | 80.50 Neigh | 0.087997 | 0.087997 | 0.087997 | 0.0 | 9.76 Comm | 0.02085 | 0.02085 | 0.02085 | 0.0 | 2.31 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00074053 | 0.00074053 | 0.00074053 | 0.0 | 0.08 Other | | 0.06602 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 102124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102124 -389.52092 -389.52092 -161.39993 -167.2886 41.196235 -358.10742 -389.52092 0 102200 -389.52366 -389.52366 -9.32054 -6.1431581 -28.198034 6.3795716 -389.52366 0 102300 -389.52368 -389.52368 1.3261827 1.6596733 1.1841818 1.1346931 -389.52368 0 102400 -389.52368 -389.52368 0.28037755 -0.78591608 0.85623041 0.77081832 -389.52368 0 102500 -389.52368 -389.52368 -0.061604357 0.0016326009 -0.12886873 -0.057576946 -389.52368 0 102600 -389.52368 -389.52368 -0.00026518481 -0.0071816119 0.0014300906 0.0049559669 -389.52368 0 102700 -389.52368 -389.52368 -3.3400809e-06 -0.00015614524 5.0095778e-05 9.6029216e-05 -389.52368 0 102800 -389.52368 -389.52368 1.0548776e-06 1.6340641e-06 -3.3615344e-06 4.8921032e-06 -389.52368 0 102900 -389.52368 -389.52368 -4.8095456e-09 1.2580561e-08 -2.859401e-09 -2.4149796e-08 -389.52368 0 103000 -389.52368 -389.52368 6.1115261e-11 -7.1911148e-10 -2.1885718e-09 3.091029e-09 -389.52368 0 103037 -389.52368 -389.52368 8.470472e-10 -1.8623948e-10 -1.6392344e-09 4.3666155e-09 -389.52368 0 Loop time of 0.804159 on 1 procs for 913 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 = -389.520916699 -389.523680715 -389.523680715 Force two-norm initial, final = 0.512687 6.2019e-12 Force max component initial, final = 0.430944 5.25541e-12 Final line search alpha, max atom move = 1 5.25541e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66254 | 0.66254 | 0.66254 | 0.0 | 82.39 Neigh | 0.035765 | 0.035765 | 0.035765 | 0.0 | 4.45 Comm | 0.025701 | 0.025701 | 0.025701 | 0.0 | 3.20 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.12 Other | | 0.07896 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103037 -389.57608 -389.57608 -108.11628 -157.58751 52.591743 -219.35306 -389.57608 0 103100 -389.5773 -389.5773 13.09068 9.6974969 16.710436 12.864106 -389.5773 0 103200 -389.57731 -389.57731 0.46336652 0.77959398 1.2408968 -0.63039121 -389.57731 0 103300 -389.57731 -389.57731 0.37577613 0.37226517 0.42659386 0.32846935 -389.57731 0 103400 -389.57731 -389.57731 -0.090269061 -0.26486669 -0.11392336 0.10798287 -389.57731 0 103500 -389.57731 -389.57731 -0.00073482651 -0.00063739723 -0.0010640253 -0.00050305698 -389.57731 0 103600 -389.57731 -389.57731 -1.1119873e-06 7.383044e-06 -7.2459471e-07 -9.9944111e-06 -389.57731 0 103674 -389.57731 -389.57731 -2.9930855e-07 -4.0242241e-07 -2.6798185e-07 -2.2752139e-07 -389.57731 0 Loop time of 0.61387 on 1 procs for 637 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 = -389.576078915 -389.577310004 -389.577310004 Force two-norm initial, final = 0.352568 7.47876e-10 Force max component initial, final = 0.263918 4.84172e-10 Final line search alpha, max atom move = 1 4.84172e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51617 | 0.51617 | 0.51617 | 0.0 | 84.08 Neigh | 0.017239 | 0.017239 | 0.017239 | 0.0 | 2.81 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 2.84 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.06225 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 103674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103674 -389.60587 -389.60587 -35.17519 -95.881313 57.633513 -67.277769 -389.60587 0 103700 -389.60606 -389.60606 -2.3015515 -2.5549247 -2.0525864 -2.2971435 -389.60606 0 103800 -389.60606 -389.60606 0.03621021 0.50075398 -0.15459569 -0.23752766 -389.60606 0 103900 -389.60606 -389.60606 0.47359069 0.55421408 0.36175485 0.50480316 -389.60606 0 104000 -389.60606 -389.60606 0.0030357275 -0.034177888 0.1153237 -0.072038633 -389.60606 0 104100 -389.60606 -389.60606 -5.3472882e-05 0.00064989729 -0.0011624077 0.00035209172 -389.60606 0 104200 -389.60606 -389.60606 1.8537072e-05 2.820287e-05 4.6194739e-06 2.2788872e-05 -389.60606 0 104300 -389.60606 -389.60606 -7.0944181e-07 -9.2031748e-07 -1.0089123e-06 -1.9909564e-07 -389.60606 0 104400 -389.60606 -389.60606 -6.4039756e-09 3.338916e-08 3.1208105e-09 -5.5721897e-08 -389.60606 0 104421 -389.60606 -389.60606 -4.7694453e-09 -4.0963414e-09 -4.1283055e-09 -6.0836891e-09 -389.60606 0 Loop time of 0.627087 on 1 procs for 747 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 = -389.605867586 -389.60606455 -389.60606455 Force two-norm initial, final = 0.164562 1.55669e-11 Force max component initial, final = 0.115345 7.31882e-12 Final line search alpha, max atom move = 1 7.31882e-12 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53787 | 0.53787 | 0.53787 | 0.0 | 85.77 Neigh | 0.0031149 | 0.0031149 | 0.0031149 | 0.0 | 0.50 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 3.04 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.13 Other | | 0.06608 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104421 -389.61187 -389.61187 5.2247504 -47.893536 54.401241 9.1665461 -389.61187 0 104500 -389.61187 -389.61187 -0.038138657 -0.035312928 -0.041386328 -0.037716716 -389.61187 0 104600 -389.61187 -389.61187 5.7975213e-05 5.4464729e-05 8.1198509e-05 3.8262401e-05 -389.61187 0 104700 -389.61187 -389.61187 1.1574686e-06 -4.1571041e-06 3.6358714e-06 3.9936385e-06 -389.61187 0 104800 -389.61187 -389.61187 -2.9271898e-07 -1.4732009e-07 -2.1000485e-07 -5.2083202e-07 -389.61187 0 104889 -389.61187 -389.61187 1.0963807e-08 8.2300845e-09 1.1579442e-08 1.3081893e-08 -389.61187 0 Loop time of 0.371703 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.611865368 -389.611872442 -389.611872442 Force two-norm initial, final = 0.0880418 2.41077e-11 Force max component initial, final = 0.0654417 1.57368e-11 Final line search alpha, max atom move = 1 1.57368e-11 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3214 | 0.3214 | 0.3214 | 0.0 | 86.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011542 | 0.011542 | 0.011542 | 0.0 | 3.11 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.03823 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 104889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104889 -389.59373 -389.59373 23.567734 7.0002998 21.182292 42.52061 -389.59373 0 104900 -389.59379 -389.59379 -15.135691 -13.568644 -19.462664 -12.375766 -389.59379 0 105000 -389.5938 -389.5938 -0.3349421 -0.39433644 -0.25549312 -0.35499673 -389.5938 0 105100 -389.5938 -389.5938 -0.031142587 0.0068144647 -0.13805249 0.037810269 -389.5938 0 105200 -389.5938 -389.5938 -0.030063219 -0.022738864 -0.032599699 -0.034851094 -389.5938 0 105300 -389.5938 -389.5938 1.2615388e-05 0.00020418867 -0.00097988882 0.00081354631 -389.5938 0 105387 -389.5938 -389.5938 -1.1003406e-08 -1.837374e-06 1.6771482e-06 1.2721558e-07 -389.5938 0 Loop time of 0.764315 on 1 procs for 498 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 = -389.593726148 -389.593795186 -389.593795186 Force two-norm initial, final = 0.0653962 4.21496e-09 Force max component initial, final = 0.0511503 2.21037e-09 Final line search alpha, max atom move = 1 2.21037e-09 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62856 | 0.62856 | 0.62856 | 0.0 | 82.24 Neigh | 0.0085959 | 0.0085959 | 0.0085959 | 0.0 | 1.12 Comm | 0.050095 | 0.050095 | 0.050095 | 0.0 | 6.55 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.07 Other | | 0.07641 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105387 -389.57604 -389.57604 60.589501 -9.3264791 79.884813 111.21017 -389.57604 0 105400 -389.57623 -389.57623 39.282556 33.9324 40.650259 43.265008 -389.57623 0 105500 -389.57624 -389.57624 6.6826453 5.2905868 7.9570832 6.800266 -389.57624 0 105600 -389.57625 -389.57625 -0.043123444 -0.44124788 -0.51121208 0.82308963 -389.57625 0 105700 -389.57625 -389.57625 -0.085187801 0.28504904 -0.63691832 0.096305879 -389.57625 0 105800 -389.57625 -389.57625 -0.17949806 -0.1069709 -0.24973587 -0.18178743 -389.57625 0 105900 -389.57625 -389.57625 -0.00039392388 0.0025483001 -0.0047488359 0.0010187642 -389.57625 0 106000 -389.57625 -389.57625 1.6358418e-05 -0.00023219128 0.00034094119 -5.9674662e-05 -389.57625 0 106100 -389.57625 -389.57625 1.3417268e-07 3.5636054e-06 3.0782976e-06 -6.239385e-06 -389.57625 0 106200 -389.57625 -389.57625 2.5043987e-07 3.0148385e-07 4.2135236e-07 2.8483404e-08 -389.57625 0 106293 -389.57625 -389.57625 5.0001905e-09 4.2565485e-09 2.4849449e-09 8.2590783e-09 -389.57625 0 Loop time of 1.11267 on 1 procs for 906 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 = -389.576036983 -389.576246231 -389.576246231 Force two-norm initial, final = 0.172341 1.17465e-11 Force max component initial, final = 0.133784 9.93537e-12 Final line search alpha, max atom move = 1 9.93537e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90754 | 0.90754 | 0.90754 | 0.0 | 81.56 Neigh | 0.027785 | 0.027785 | 0.027785 | 0.0 | 2.50 Comm | 0.026781 | 0.026781 | 0.026781 | 0.0 | 2.41 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.10 Other | | 0.1493 | | | 13.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106293 -389.54226 -389.54226 39.481882 -55.755676 80.623176 93.578145 -389.54226 0 106300 -389.54252 -389.54252 -0.50010462 -1.0363664 -6.0248002 5.5608527 -389.54252 0 106400 -389.54256 -389.54256 0.68490544 -0.11931644 1.1775362 0.99649654 -389.54256 0 106500 -389.54256 -389.54256 0.3345654 0.9008223 0.63513196 -0.53225806 -389.54256 0 106600 -389.54256 -389.54256 0.15670998 -0.084205865 0.21487596 0.33945984 -389.54256 0 106700 -389.54256 -389.54256 -0.12289675 -0.11248743 -0.14865485 -0.10754796 -389.54256 0 106800 -389.54256 -389.54256 -0.00027690842 -8.2747872e-05 -0.0007705196 2.2542213e-05 -389.54256 0 106900 -389.54256 -389.54256 1.8495391e-07 3.119325e-07 -5.2868431e-07 7.7161354e-07 -389.54256 0 106927 -389.54256 -389.54256 -8.2888779e-07 -1.8092069e-05 4.2186274e-06 1.1386778e-05 -389.54256 0 Loop time of 0.717945 on 1 procs for 634 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 = -389.542256037 -389.542564867 -389.542564867 Force two-norm initial, final = 0.176007 2.63772e-08 Force max component initial, final = 0.112581 2.17695e-08 Final line search alpha, max atom move = 1 2.17695e-08 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62783 | 0.62783 | 0.62783 | 0.0 | 87.45 Neigh | 0.010752 | 0.010752 | 0.010752 | 0.0 | 1.50 Comm | 0.018349 | 0.018349 | 0.018349 | 0.0 | 2.56 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.10 Other | | 0.06017 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106927 -389.49933 -389.49933 29.498106 -76.107301 90.593009 74.008609 -389.49933 0 107000 -389.4997 -389.4997 -1.9770506 -2.0300107 -1.7603536 -2.1407876 -389.4997 0 107100 -389.49971 -389.49971 -1.6974016 -1.2735922 -1.8990566 -1.9195559 -389.49971 0 107200 -389.49971 -389.49971 -0.86094541 -0.20021685 -1.2667025 -1.1159169 -389.49971 0 107300 -389.49971 -389.49971 -0.53594725 -0.51143209 -0.53541815 -0.5609915 -389.49971 0 107400 -389.49971 -389.49971 -0.018621315 -0.0244696 -0.017918532 -0.013475812 -389.49971 0 107407 -389.49971 -389.49971 0.001293538 0.0039178202 0.0061572039 -0.0061944102 -389.49971 0 Loop time of 0.524665 on 1 procs for 480 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 = -389.499333227 -389.499707464 -389.499707464 Force two-norm initial, final = 0.184306 1.40811e-05 Force max component initial, final = 0.108995 7.45245e-06 Final line search alpha, max atom move = 1 7.45245e-06 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45854 | 0.45854 | 0.45854 | 0.0 | 87.40 Neigh | 0.0075164 | 0.0075164 | 0.0075164 | 0.0 | 1.43 Comm | 0.01348 | 0.01348 | 0.01348 | 0.0 | 2.57 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.10 Other | | 0.04448 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107407 -389.45369 -389.45369 65.058937 -3.2790686 90.7554 107.70048 -389.45369 0 107500 -389.45414 -389.45414 -3.4445628 -3.2916154 -4.4783866 -2.5636865 -389.45414 0 107600 -389.45414 -389.45414 -1.0535995 -1.3079789 -0.76460384 -1.0882157 -389.45414 0 107700 -389.45414 -389.45414 -0.37026953 -0.3183274 -0.2213388 -0.5711424 -389.45414 0 107800 -389.45414 -389.45414 -0.055001206 -0.082226477 -0.045356487 -0.037420654 -389.45414 0 107900 -389.45414 -389.45414 0.0061884072 0.0053656277 0.011627194 0.0015723996 -389.45414 0 107953 -389.45414 -389.45414 -1.1190009e-05 0.0013114238 -0.00404559 0.0027005962 -389.45414 0 Loop time of 0.57062 on 1 procs for 546 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 = -389.453686921 -389.45414047 -389.45414047 Force two-norm initial, final = 0.188006 6.37515e-06 Force max component initial, final = 0.129581 4.86769e-06 Final line search alpha, max atom move = 1 4.86769e-06 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45608 | 0.45608 | 0.45608 | 0.0 | 79.93 Neigh | 0.012523 | 0.012523 | 0.012523 | 0.0 | 2.19 Comm | 0.043046 | 0.043046 | 0.043046 | 0.0 | 7.54 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.10 Other | | 0.05832 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107953 -389.41082 -389.41082 161.67326 164.1553 91.546225 229.31825 -389.41082 0 108000 -389.41156 -389.41156 -1.4460723 5.6043651 -4.7896434 -5.1529386 -389.41156 0 108100 -389.41157 -389.41157 -0.061891676 -0.86544745 0.52963382 0.15013861 -389.41157 0 108200 -389.41157 -389.41157 -0.0018713637 0.010665474 -0.023056691 0.0067771259 -389.41157 0 108300 -389.41157 -389.41157 -0.055946788 -0.083833238 -0.025276318 -0.058730809 -389.41157 0 108400 -389.41157 -389.41157 -0.00036023235 -0.00046645305 -0.00037536586 -0.00023887815 -389.41157 0 108500 -389.41157 -389.41157 -1.5584136e-08 -1.6371453e-07 -9.0829109e-09 1.2604503e-07 -389.41157 0 108538 -389.41157 -389.41157 4.7531386e-08 5.6213992e-08 3.7887825e-08 4.8492342e-08 -389.41157 0 Loop time of 0.544873 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.410816072 -389.411572138 -389.411572138 Force two-norm initial, final = 0.367927 1.04343e-10 Force max component initial, final = 0.275929 6.76441e-11 Final line search alpha, max atom move = 1 6.76441e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44849 | 0.44849 | 0.44849 | 0.0 | 82.31 Neigh | 0.023626 | 0.023626 | 0.023626 | 0.0 | 4.34 Comm | 0.017713 | 0.017713 | 0.017713 | 0.0 | 3.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.05426 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108538 -389.37405 -389.37405 260.22984 314.49462 89.045355 377.14955 -389.37405 0 108600 -389.37528 -389.37528 0.62604514 -1.2996181 1.3264517 1.8513017 -389.37528 0 108700 -389.3753 -389.3753 0.85027231 1.2976881 0.51263621 0.7404926 -389.3753 0 108800 -389.3753 -389.3753 1.7549471 0.77153503 0.21714404 4.2761621 -389.3753 0 108900 -389.37531 -389.37531 -0.54922362 -3.7866973 -0.37858444 2.5176109 -389.37531 0 109000 -389.37531 -389.37531 -0.026169698 0.14524978 0.067691503 -0.29145038 -389.37531 0 109100 -389.37531 -389.37531 -0.00088723935 0.0058528541 0.0083501952 -0.016864767 -389.37531 0 109200 -389.37531 -389.37531 -0.0024201681 0.0068559008 -0.0068424943 -0.0072739108 -389.37531 0 109300 -389.37531 -389.37531 1.1977356e-06 -0.00010329584 5.5266417e-05 5.1622633e-05 -389.37531 0 109400 -389.37531 -389.37531 7.8898329e-08 7.6495758e-08 8.0597685e-08 7.9601544e-08 -389.37531 0 109500 -389.37531 -389.37531 2.1042713e-09 4.1921276e-09 -1.2361845e-10 2.2443048e-09 -389.37531 0 109546 -389.37531 -389.37531 2.1308631e-09 2.0513268e-09 2.1382395e-09 2.2030228e-09 -389.37531 0 Loop time of 1.07749 on 1 procs for 1008 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 = -389.374050935 -389.37530622 -389.37530622 Force two-norm initial, final = 0.608195 4.66957e-12 Force max component initial, final = 0.453902 2.6515e-12 Final line search alpha, max atom move = 1 2.6515e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89122 | 0.89122 | 0.89122 | 0.0 | 82.71 Neigh | 0.043646 | 0.043646 | 0.043646 | 0.0 | 4.05 Comm | 0.030075 | 0.030075 | 0.030075 | 0.0 | 2.79 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.11 Other | | 0.1112 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109546 -389.34464 -389.34464 278.04762 307.36643 72.051396 454.72505 -389.34464 0 109600 -389.34596 -389.34596 57.934614 85.92079 75.188584 12.694468 -389.34596 0 109700 -389.34604 -389.34604 -0.012207329 -0.53975076 -0.89823262 1.4013614 -389.34604 0 109800 -389.34604 -389.34604 -0.11821358 -0.54889259 0.32438765 -0.1301358 -389.34604 0 109900 -389.34604 -389.34604 0.089455524 0.13142213 0.18006496 -0.043120517 -389.34604 0 110000 -389.34604 -389.34604 6.5674265e-05 -0.00095601351 0.0029384703 -0.001785434 -389.34604 0 110022 -389.34604 -389.34604 0.00061887975 -0.00015109884 0.0021235443 -0.00011580617 -389.34604 0 Loop time of 0.478419 on 1 procs for 476 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 = -389.344636123 -389.346044275 -389.346044275 Force two-norm initial, final = 0.672003 2.57514e-06 Force max component initial, final = 0.547448 2.55816e-06 Final line search alpha, max atom move = 1 2.55816e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38261 | 0.38261 | 0.38261 | 0.0 | 79.97 Neigh | 0.034924 | 0.034924 | 0.034924 | 0.0 | 7.30 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 3.24 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04477 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110022 -389.32307 -389.32307 228.2139 191.98785 38.933943 453.71989 -389.32307 0 110100 -389.32424 -389.32424 0.36250728 0.045613096 -1.3458878 2.3877966 -389.32424 0 110200 -389.32425 -389.32425 0.019444337 0.047892502 0.009509264 0.00093124646 -389.32425 0 110300 -389.32425 -389.32425 -0.026638896 -0.010567344 -0.035044369 -0.034304975 -389.32425 0 110400 -389.32425 -389.32425 -0.017257636 -0.014011771 -0.01570614 -0.022054997 -389.32425 0 110500 -389.32425 -389.32425 1.1204212e-06 2.6300441e-07 8.718247e-08 3.0110768e-06 -389.32425 0 110598 -389.32425 -389.32425 3.2233215e-08 3.1552525e-08 5.6421743e-08 8.7253766e-09 -389.32425 0 Loop time of 0.67067 on 1 procs for 576 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 = -389.323067689 -389.324246041 -389.324246041 Force two-norm initial, final = 0.598834 7.99425e-11 Force max component initial, final = 0.546432 6.79876e-11 Final line search alpha, max atom move = 1 6.79876e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54366 | 0.54366 | 0.54366 | 0.0 | 81.06 Neigh | 0.049713 | 0.049713 | 0.049713 | 0.0 | 7.41 Comm | 0.018415 | 0.018415 | 0.018415 | 0.0 | 2.75 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00067616 | 0.00067616 | 0.00067616 | 0.0 | 0.10 Other | | 0.05811 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110598 -389.30832 -389.30832 143.64406 25.002637 3.4471875 402.48237 -389.30832 0 110600 -389.30844 -389.30844 -8.7573484 -4.1591004 -4.5835726 -17.529372 -389.30844 0 110700 -389.30914 -389.30914 3.4733584 1.9794333 3.5059879 4.9346539 -389.30914 0 110800 -389.30915 -389.30915 0.065149966 0.088754269 0.063711288 0.042984342 -389.30915 0 110900 -389.30915 -389.30915 0.00034726702 -4.7245306e-05 0.0008514388 0.00023760757 -389.30915 0 111000 -389.30915 -389.30915 1.1742445e-06 6.2960577e-05 -6.8847349e-06 -5.2553109e-05 -389.30915 0 111100 -389.30915 -389.30915 3.2398359e-08 1.087881e-07 -1.2781469e-07 1.1622167e-07 -389.30915 0 111200 -389.30915 -389.30915 -2.7773599e-09 -4.0762265e-09 -2.5121429e-09 -1.7437103e-09 -389.30915 0 Loop time of 0.86 on 1 procs for 602 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 = -389.30832086 -389.309145902 -389.309145902 Force two-norm initial, final = 0.487964 7.25663e-12 Force max component initial, final = 0.484867 4.91201e-12 Final line search alpha, max atom move = 1 4.91201e-12 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70991 | 0.70991 | 0.70991 | 0.0 | 82.55 Neigh | 0.041968 | 0.041968 | 0.041968 | 0.0 | 4.88 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 2.31 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.08 Other | | 0.08738 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111200 -389.29912 -389.29912 62.683165 -127.12919 -27.212066 342.39076 -389.29912 0 111300 -389.29974 -389.29974 -10.524245 -15.113021 -11.575759 -4.8839541 -389.29974 0 111400 -389.29975 -389.29975 2.5541793 3.9531769 3.1071569 0.60220397 -389.29975 0 111500 -389.29975 -389.29975 -0.34448607 -0.86401535 -0.58612085 0.41667798 -389.29975 0 111600 -389.29975 -389.29975 -0.068862118 -0.53919578 0.28025504 0.052354383 -389.29975 0 111700 -389.29975 -389.29975 -0.030605367 -0.10106085 0.013707974 -0.004463222 -389.29975 0 111800 -389.29975 -389.29975 -0.097174917 -0.11006596 -0.082704197 -0.098754591 -389.29975 0 111802 -389.29975 -389.29975 -0.049703567 -0.0047366043 -0.079852885 -0.064521212 -389.29975 0 Loop time of 0.696403 on 1 procs for 602 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 = -389.299116208 -389.299747909 -389.299747909 Force two-norm initial, final = 0.443195 0.000127519 Force max component initial, final = 0.412553 9.62373e-05 Final line search alpha, max atom move = 1 9.62373e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54879 | 0.54879 | 0.54879 | 0.0 | 78.80 Neigh | 0.06726 | 0.06726 | 0.06726 | 0.0 | 9.66 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.15 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.05759 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 135 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 : 111802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111802 -389.29539 -389.29539 17.059159 -187.54688 -40.215349 278.93971 -389.29539 0 111900 -389.29586 -389.29586 1.3468517 2.7255267 1.9526025 -0.63757402 -389.29586 0 112000 -389.29587 -389.29587 -0.0011614759 0.0010579054 0.0017025189 -0.0062448521 -389.29587 0 112100 -389.29587 -389.29587 0.00027615759 0.00039373909 0.00013955265 0.00029518104 -389.29587 0 112200 -389.29587 -389.29587 3.3529942e-06 6.8381226e-07 6.8782388e-06 2.4969317e-06 -389.29587 0 112300 -389.29587 -389.29587 6.8027087e-08 4.2969678e-08 1.0801776e-07 5.3093818e-08 -389.29587 0 112346 -389.29587 -389.29587 3.8775263e-10 -9.518012e-10 8.1429592e-10 1.3007632e-09 -389.29587 0 Loop time of 0.6582 on 1 procs for 544 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 = -389.295385553 -389.295867504 -389.295867504 Force two-norm initial, final = 0.409977 2.44999e-12 Force max component initial, final = 0.336131 1.56682e-12 Final line search alpha, max atom move = 1 1.56682e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55345 | 0.55345 | 0.55345 | 0.0 | 84.09 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 4.88 Comm | 0.018334 | 0.018334 | 0.018334 | 0.0 | 2.79 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.10 Other | | 0.05355 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 112346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112346 -389.2985 -389.2985 -16.802821 -173.35378 -39.552372 162.49769 -389.2985 0 112400 -389.29876 -389.29876 5.7449183 1.8565641 5.3764972 10.001694 -389.29876 0 112500 -389.29878 -389.29878 0.022928646 0.025424657 -0.12616006 0.16952134 -389.29878 0 112600 -389.29878 -389.29878 -0.1553539 -0.15908791 -0.14507386 -0.16189993 -389.29878 0 112700 -389.29878 -389.29878 0.026530056 0.022820018 0.035789898 0.020980253 -389.29878 0 112800 -389.29878 -389.29878 0.00053017361 -1.4364032e-05 0.00068932377 0.00091556109 -389.29878 0 112900 -389.29878 -389.29878 1.3671357e-05 1.4276801e-05 1.187001e-05 1.4867259e-05 -389.29878 0 113000 -389.29878 -389.29878 -1.9262848e-09 1.2578738e-08 -9.9890146e-09 -8.3685783e-09 -389.29878 0 113100 -389.29878 -389.29878 -2.117451e-08 -1.0866075e-08 -3.3428709e-08 -1.9228744e-08 -389.29878 0 113153 -389.29878 -389.29878 -8.3921822e-09 -1.3633679e-08 -1.1145993e-09 -1.0428268e-08 -389.29878 0 Loop time of 0.776876 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.298503784 -389.29878124 -389.29878124 Force two-norm initial, final = 0.294486 2.07591e-11 Force max component initial, final = 0.208907 1.64341e-11 Final line search alpha, max atom move = 1 1.64341e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64165 | 0.64165 | 0.64165 | 0.0 | 82.59 Neigh | 0.031464 | 0.031464 | 0.031464 | 0.0 | 4.05 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 3.28 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.12 Other | | 0.07719 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 113153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113153 -389.30862 -389.30862 -48.804175 -137.52961 -38.778979 29.89606 -389.30862 0 113200 -389.30894 -389.30894 0.71798048 0.70151042 -0.020399089 1.4728301 -389.30894 0 113300 -389.30894 -389.30894 0.01508926 0.018609841 -0.012449051 0.039106991 -389.30894 0 113383 -389.30894 -389.30894 -0.013222763 0.045978235 -0.067033514 -0.018613011 -389.30894 0 Loop time of 0.23048 on 1 procs for 230 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 = -389.308616018 -389.308936818 -389.308936818 Force two-norm initial, final = 0.18735 0.000101705 Force max component initial, final = 0.165733 8.07703e-05 Final line search alpha, max atom move = 1 8.07703e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18964 | 0.18964 | 0.18964 | 0.0 | 82.28 Neigh | 0.0095227 | 0.0095227 | 0.0095227 | 0.0 | 4.13 Comm | 0.0076809 | 0.0076809 | 0.0076809 | 0.0 | 3.33 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.02 Modify | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.11 Other | | 0.02333 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113383 -389.32446 -389.32446 -67.509967 -113.84131 -39.026723 -49.66187 -389.32446 0 113400 -389.32482 -389.32482 3.2441631 2.2348139 3.3618647 4.1358108 -389.32482 0 113500 -389.32483 -389.32483 -5.1836106 -5.9710654 -3.9749564 -5.6048098 -389.32483 0 113600 -389.32484 -389.32484 -1.7083649 -1.4357029 -0.9917826 -2.6976093 -389.32484 0 113700 -389.32484 -389.32484 -0.20007049 -0.19029107 -0.21680065 -0.19311976 -389.32484 0 113800 -389.32484 -389.32484 -0.0042978058 -0.0046422936 -0.0041794661 -0.0040716576 -389.32484 0 113900 -389.32484 -389.32484 -2.6181303e-06 6.3550584e-06 -2.9346669e-05 1.5137219e-05 -389.32484 0 114000 -389.32484 -389.32484 1.0492599e-08 3.3507994e-08 -3.075616e-08 2.8725964e-08 -389.32484 0 114100 -389.32484 -389.32484 -4.7236807e-09 1.3044904e-08 -1.8090967e-08 -9.1249782e-09 -389.32484 0 114124 -389.32484 -389.32484 3.7587382e-10 -6.942906e-10 -4.4906273e-10 2.2709748e-09 -389.32484 0 Loop time of 0.869427 on 1 procs for 741 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 = -389.324461598 -389.324842345 -389.324842345 Force two-norm initial, final = 0.169302 4.98225e-12 Force max component initial, final = 0.137174 2.73624e-12 Final line search alpha, max atom move = 1 2.73624e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70294 | 0.70294 | 0.70294 | 0.0 | 80.85 Neigh | 0.020972 | 0.020972 | 0.020972 | 0.0 | 2.41 Comm | 0.054539 | 0.054539 | 0.054539 | 0.0 | 6.27 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.10 Other | | 0.08992 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114124 -389.34129 -389.34129 -80.774274 -111.12867 -36.696649 -94.497502 -389.34129 0 114200 -389.34167 -389.34167 -13.56142 -3.4122782 -18.577965 -18.694016 -389.34167 0 114300 -389.34168 -389.34168 -0.57244172 -0.66351661 -0.40015309 -0.65365544 -389.34168 0 114400 -389.34168 -389.34168 -0.020820246 -0.077868604 0.077103138 -0.061695271 -389.34168 0 114500 -389.34168 -389.34168 0.0010820425 0.00052648814 0.00095171647 0.0017679227 -389.34168 0 114600 -389.34168 -389.34168 -3.3401285e-05 -2.5978936e-05 1.1048452e-05 -8.5273372e-05 -389.34168 0 114700 -389.34168 -389.34168 -7.3116521e-09 -4.1340147e-09 -7.1594367e-09 -1.0641505e-08 -389.34168 0 114736 -389.34168 -389.34168 4.5371026e-10 -1.6946369e-11 6.4245713e-10 7.3562003e-10 -389.34168 0 Loop time of 0.911716 on 1 procs for 612 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 = -389.341292886 -389.341676967 -389.341676967 Force two-norm initial, final = 0.190102 3.78432e-12 Force max component initial, final = 0.133887 8.86248e-13 Final line search alpha, max atom move = 1 8.86248e-13 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72792 | 0.72792 | 0.72792 | 0.0 | 79.84 Neigh | 0.081685 | 0.081685 | 0.081685 | 0.0 | 8.96 Comm | 0.035324 | 0.035324 | 0.035324 | 0.0 | 3.87 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.07 Other | | 0.06599 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 68 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 : 114736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114736 -389.35275 -389.35275 -43.370809 -40.539299 -27.052219 -62.52091 -389.35275 0 114800 -389.35287 -389.35287 1.1553275 1.1310646 -0.11734179 2.4522597 -389.35287 0 114900 -389.35288 -389.35288 0.19089351 0.17796788 -0.022422093 0.41713476 -389.35288 0 115000 -389.35288 -389.35288 0.08804919 0.34523886 -0.25991131 0.17882002 -389.35288 0 115100 -389.35288 -389.35288 0.079357289 0.95917383 -1.291107 0.57000508 -389.35288 0 115192 -389.35288 -389.35288 0.022351039 0.042434022 -0.0017943864 0.026413479 -389.35288 0 Loop time of 0.477213 on 1 procs for 456 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 = -389.352752952 -389.352876989 -389.352876989 Force two-norm initial, final = 0.100427 6.05358e-05 Force max component initial, final = 0.0753118 5.11109e-05 Final line search alpha, max atom move = 1 5.11109e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39867 | 0.39867 | 0.39867 | 0.0 | 83.54 Neigh | 0.012528 | 0.012528 | 0.012528 | 0.0 | 2.63 Comm | 0.026605 | 0.026605 | 0.026605 | 0.0 | 5.58 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.11 Other | | 0.03881 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115192 -389.3539 -389.3539 10.763388 53.471273 -24.298994 3.1178856 -389.3539 0 115200 -389.35391 -389.35391 -4.0698017 -4.4073971 -3.8527378 -3.94927 -389.35391 0 115300 -389.35391 -389.35391 0.0077293331 0.0042737138 0.0097715045 0.009142781 -389.35391 0 115400 -389.35391 -389.35391 -3.1949631e-05 -2.0298711e-05 -4.8284194e-05 -2.7265988e-05 -389.35391 0 115500 -389.35391 -389.35391 -1.7191277e-07 -1.54395e-07 -2.0056861e-07 -1.6077471e-07 -389.35391 0 115600 -389.35391 -389.35391 -1.3531364e-09 1.4409905e-08 -1.1815154e-08 -6.65416e-09 -389.35391 0 115626 -389.35391 -389.35391 2.1017594e-08 2.0180798e-08 1.6848477e-08 2.6023506e-08 -389.35391 0 Loop time of 0.370815 on 1 procs for 434 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 = -389.353904507 -389.353908985 -389.353908985 Force two-norm initial, final = 0.0709441 4.70081e-11 Force max component initial, final = 0.0644046 3.13452e-11 Final line search alpha, max atom move = 1 3.13452e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32185 | 0.32185 | 0.32185 | 0.0 | 86.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011112 | 0.011112 | 0.011112 | 0.0 | 3.00 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.15 Other | | 0.03721 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115626 -389.34219 -389.34219 61.152904 129.70405 -17.475318 71.22998 -389.34219 0 115700 -389.34239 -389.34239 -2.008959 -0.17066243 -5.6636768 -0.19253777 -389.34239 0 115800 -389.34239 -389.34239 -0.68882867 -1.5364533 0.42930789 -0.95934056 -389.34239 0 115900 -389.34239 -389.34239 -2.0244079 -2.2054867 -1.7471284 -2.1206085 -389.34239 0 116000 -389.34239 -389.34239 -3.2069638 -5.6610765 -1.6303127 -2.3295023 -389.34239 0 116100 -389.3424 -389.3424 -0.096249688 -0.049416458 -0.155821 -0.083511605 -389.3424 0 116200 -389.3424 -389.3424 0.014933258 0.051150194 -0.028781487 0.022431068 -389.3424 0 116300 -389.3424 -389.3424 -0.001584342 -0.00038486801 -0.011417168 0.0070490102 -389.3424 0 116400 -389.3424 -389.3424 1.5809101e-05 -5.7725417e-05 9.0443747e-05 1.4708972e-05 -389.3424 0 116500 -389.3424 -389.3424 -5.0192115e-07 -3.7470168e-07 -4.8731455e-07 -6.4374721e-07 -389.3424 0 116600 -389.3424 -389.3424 -1.1262853e-09 2.2980301e-09 -3.3293442e-09 -2.3475419e-09 -389.3424 0 116601 -389.3424 -389.3424 -3.3107894e-10 -9.9358532e-10 1.8666216e-10 -1.8631367e-10 -389.3424 0 Loop time of 0.956225 on 1 procs for 975 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 = -389.342185005 -389.342395232 -389.342395232 Force two-norm initial, final = 0.184115 2.24495e-12 Force max component initial, final = 0.156227 1.19678e-12 Final line search alpha, max atom move = 1 1.19678e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82276 | 0.82276 | 0.82276 | 0.0 | 86.04 Neigh | 0.010027 | 0.010027 | 0.010027 | 0.0 | 1.05 Comm | 0.040607 | 0.040607 | 0.040607 | 0.0 | 4.25 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.10 Other | | 0.08163 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116601 -389.31644 -389.31644 92.549573 166.93811 -7.4617436 118.17235 -389.31644 0 116700 -389.3171 -389.3171 1.7147713 4.522267 -1.0600782 1.6821252 -389.3171 0 116800 -389.3171 -389.3171 0.51365437 0.70974867 1.3120894 -0.48087497 -389.3171 0 116900 -389.31711 -389.31711 1.6384491 2.2008646 1.072397 1.6420856 -389.31711 0 117000 -389.31711 -389.31711 0.21699061 0.58698964 -0.0021042597 0.066086443 -389.31711 0 117100 -389.31711 -389.31711 0.0049134644 0.0045847874 0.0057104721 0.0044451337 -389.31711 0 117200 -389.31711 -389.31711 0.00043029649 0.00048507637 -0.00020513611 0.0010109492 -389.31711 0 117300 -389.31711 -389.31711 7.2416856e-07 -4.5391598e-07 -1.3569802e-06 3.9834018e-06 -389.31711 0 117400 -389.31711 -389.31711 -1.2564535e-07 -6.9203479e-08 -2.7998316e-07 -2.7749404e-08 -389.31711 0 117500 -389.31711 -389.31711 -3.2525329e-10 2.0963706e-09 -7.9163631e-09 4.8442326e-09 -389.31711 0 117539 -389.31711 -389.31711 -1.4367144e-08 -9.6430393e-09 -1.7183295e-08 -1.6275098e-08 -389.31711 0 Loop time of 1.22013 on 1 procs for 938 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 = -389.316439686 -389.317107626 -389.317107626 Force two-norm initial, final = 0.25842 3.13039e-11 Force max component initial, final = 0.201101 2.07058e-11 Final line search alpha, max atom move = 1 2.07058e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.045 | 1.045 | 1.045 | 0.0 | 85.65 Neigh | 0.018398 | 0.018398 | 0.018398 | 0.0 | 1.51 Comm | 0.048081 | 0.048081 | 0.048081 | 0.0 | 3.94 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.08 Other | | 0.1074 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117539 -389.27526 -389.27526 121.951 176.94332 13.543053 175.36663 -389.27526 0 117600 -389.27676 -389.27676 -1.3747089 -4.3282424 -0.80610704 1.0102228 -389.27676 0 117700 -389.27678 -389.27678 0.21457267 3.2850969 -3.0360349 0.39465593 -389.27678 0 117800 -389.27678 -389.27678 2.5794401 1.2105199 3.5575021 2.9702985 -389.27678 0 117900 -389.27679 -389.27679 -0.99968874 -0.52673881 -0.96131418 -1.5110132 -389.27679 0 118000 -389.27679 -389.27679 0.013166173 0.1831601 -0.21643136 0.07276978 -389.27679 0 118100 -389.27679 -389.27679 0.00018816445 6.9573166e-05 0.00034431998 0.0001506002 -389.27679 0 118166 -389.27679 -389.27679 8.7737611e-06 3.1189915e-06 1.2143906e-05 1.1058386e-05 -389.27679 0 Loop time of 0.929772 on 1 procs for 627 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 = -389.275263809 -389.276789798 -389.276789798 Force two-norm initial, final = 0.326541 4.40552e-08 Force max component initial, final = 0.213197 1.4636e-08 Final line search alpha, max atom move = 1 1.4636e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7542 | 0.7542 | 0.7542 | 0.0 | 81.12 Neigh | 0.037216 | 0.037216 | 0.037216 | 0.0 | 4.00 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 1.96 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.1193 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 47 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118166 -389.21818 -389.21818 129.07839 136.44248 41.243379 209.54931 -389.21818 0 118200 -389.22067 -389.22067 -21.335884 -18.399759 -14.105496 -31.502395 -389.22067 0 118300 -389.22074 -389.22074 1.512629 -1.2882307 -4.0290343 9.8551519 -389.22074 0 118400 -389.22075 -389.22075 -3.4758897 -3.380526 -3.1741264 -3.8730167 -389.22075 0 118500 -389.22075 -389.22075 0.43166724 0.55923959 0.75726689 -0.021504754 -389.22075 0 118600 -389.22076 -389.22076 0.077652476 0.36900621 -0.092816064 -0.043232714 -389.22076 0 118700 -389.22076 -389.22076 0.00089026549 -0.0012773263 0.0038285627 0.00011956015 -389.22076 0 118800 -389.22076 -389.22076 -9.5429279e-06 -1.5141421e-05 -7.8090147e-06 -5.6783486e-06 -389.22076 0 118895 -389.22076 -389.22076 2.1625086e-08 -4.5718595e-08 9.3672657e-08 1.6921195e-08 -389.22076 0 Loop time of 0.756492 on 1 procs for 729 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.218177979 -389.220755127 -389.220755127 Force two-norm initial, final = 0.353477 2.98232e-10 Force max component initial, final = 0.252544 1.12911e-10 Final line search alpha, max atom move = 1 1.12911e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51218 | 0.51218 | 0.51218 | 0.0 | 67.70 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 20.13 Comm | 0.035236 | 0.035236 | 0.035236 | 0.0 | 4.66 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.09 Other | | 0.0559 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 208 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 : 118895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118895 -389.14555 -389.14555 94.879502 40.554628 51.343071 192.74081 -389.14555 0 118900 -389.14819 -389.14819 -30.63948 -33.821069 -19.337919 -38.759451 -389.14819 0 119000 -389.14862 -389.14862 3.376682 2.7688939 4.508031 2.853121 -389.14862 0 119100 -389.14862 -389.14862 0.010865591 -0.57980426 0.63871668 -0.026315647 -389.14862 0 119200 -389.14862 -389.14862 0.28739706 0.27711828 0.40095263 0.18412028 -389.14862 0 119300 -389.14862 -389.14862 -0.0059951311 -0.005975444 -0.0060008456 -0.0060091036 -389.14862 0 119400 -389.14862 -389.14862 -3.9164768e-05 -2.8725873e-05 0.00014567576 -0.00023444419 -389.14862 0 119500 -389.14862 -389.14862 -9.1625783e-07 -1.1832224e-06 -8.6314568e-07 -7.0240541e-07 -389.14862 0 119600 -389.14862 -389.14862 -5.637349e-09 -5.1705736e-09 -1.9328952e-08 7.5874789e-09 -389.14862 0 119655 -389.14862 -389.14862 2.8655031e-10 4.5427478e-09 -7.1079226e-10 -2.9723046e-09 -389.14862 0 Loop time of 0.627887 on 1 procs for 760 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 = -389.145554537 -389.148622038 -389.148622038 Force two-norm initial, final = 0.319136 6.88164e-12 Force max component initial, final = 0.23234 5.47782e-12 Final line search alpha, max atom move = 1 5.47782e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53414 | 0.53414 | 0.53414 | 0.0 | 85.07 Neigh | 0.020764 | 0.020764 | 0.020764 | 0.0 | 3.31 Comm | 0.018048 | 0.018048 | 0.018048 | 0.0 | 2.87 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.11 Other | | 0.05409 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119655 -389.05867 -389.05867 90.825474 -34.54506 64.821111 242.20037 -389.05867 0 119700 -389.06249 -389.06249 4.1092378 -9.9647591 19.143628 3.1488451 -389.06249 0 119800 -389.06251 -389.06251 0.22601373 0.54216385 -0.91132231 1.0471996 -389.06251 0 119900 -389.06251 -389.06251 -0.64800888 0.52360372 -0.51703965 -1.9505907 -389.06251 0 120000 -389.06251 -389.06251 -2.2293292 -3.2383536 -0.68181404 -2.7678201 -389.06251 0 120100 -389.06251 -389.06251 0.092453304 0.21164389 0.13137764 -0.065661614 -389.06251 0 120200 -389.06251 -389.06251 0.042788142 0.046206733 0.043996034 0.038161659 -389.06251 0 120300 -389.06251 -389.06251 0.0049114733 0.0045041559 0.0040258954 0.0062043686 -389.06251 0 120400 -389.06251 -389.06251 -4.9733066e-07 9.569309e-07 1.3271219e-06 -3.7760448e-06 -389.06251 0 120500 -389.06251 -389.06251 -1.1773282e-08 7.5024155e-08 -1.493961e-07 3.9052096e-08 -389.06251 0 120579 -389.06251 -389.06251 -1.2755111e-08 -7.5151965e-09 -2.8190392e-09 -2.7931097e-08 -389.06251 0 Loop time of 0.776569 on 1 procs for 924 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 = -389.058671774 -389.062512775 -389.062512775 Force two-norm initial, final = 0.379898 3.70956e-11 Force max component initial, final = 0.292014 3.36746e-11 Final line search alpha, max atom move = 1 3.36746e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66547 | 0.66547 | 0.66547 | 0.0 | 85.69 Neigh | 0.018043 | 0.018043 | 0.018043 | 0.0 | 2.32 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 2.90 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.11 Other | | 0.06952 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120579 -388.96416 -388.96416 136.36497 -21.532651 73.694631 356.93293 -388.96416 0 120600 -388.96864 -388.96864 -46.650887 -32.717401 -51.225746 -56.009515 -388.96864 0 120700 -388.9689 -388.9689 -1.7177035 -1.7621588 -1.7363126 -1.6546391 -388.9689 0 120800 -388.9689 -388.9689 -0.016432729 -0.63575087 0.14727316 0.43917952 -388.9689 0 120900 -388.9689 -388.9689 -0.00026825295 -0.0005202382 0.00070477002 -0.00098929066 -388.9689 0 121000 -388.9689 -388.9689 -5.2434553e-07 -6.0336562e-07 -6.6547581e-07 -3.0419515e-07 -388.9689 0 121099 -388.9689 -388.9689 -1.9022098e-08 -1.380533e-08 -2.0388052e-08 -2.2872913e-08 -388.9689 0 Loop time of 0.646471 on 1 procs for 520 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 = -388.964162637 -388.968900119 -388.968900119 Force two-norm initial, final = 0.501987 4.14815e-11 Force max component initial, final = 0.43043 2.75811e-11 Final line search alpha, max atom move = 1 2.75811e-11 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53401 | 0.53401 | 0.53401 | 0.0 | 82.60 Neigh | 0.021636 | 0.021636 | 0.021636 | 0.0 | 3.35 Comm | 0.022072 | 0.022072 | 0.022072 | 0.0 | 3.41 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.06813 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121099 -388.87011 -388.87011 179.41063 14.170964 68.947554 455.11337 -388.87011 0 121100 -388.87024 -388.87024 -182.21402 -261.95111 -231.20032 -53.490646 -388.87024 0 121200 -388.87542 -388.87542 -9.651604 -10.926514 8.9668565 -26.995154 -388.87542 0 121300 -388.87544 -388.87544 0.74098727 0.63531721 -2.7551612 4.3428058 -388.87544 0 121400 -388.87544 -388.87544 -0.0029618984 0.018461148 -0.055843748 0.028496905 -388.87544 0 121500 -388.87544 -388.87544 -0.011276712 -0.003934369 -0.025970954 -0.0039248139 -388.87544 0 121600 -388.87544 -388.87544 -5.4667198e-05 -6.0593998e-05 -5.8683415e-05 -4.4724181e-05 -388.87544 0 121700 -388.87544 -388.87544 -1.1883164e-07 2.1122142e-07 -1.0740935e-06 5.0637715e-07 -388.87544 0 121800 -388.87544 -388.87544 -1.8804533e-09 6.3403284e-09 -2.3883742e-09 -9.5933141e-09 -388.87544 0 121805 -388.87544 -388.87544 8.1703243e-10 3.8234289e-10 4.8263806e-11 2.0204906e-09 -388.87544 0 Loop time of 0.631404 on 1 procs for 706 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 = -388.870105291 -388.875436033 -388.875436033 Force two-norm initial, final = 0.604752 4.95487e-12 Force max component initial, final = 0.548998 2.43709e-12 Final line search alpha, max atom move = 1 2.43709e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49358 | 0.49358 | 0.49358 | 0.0 | 78.17 Neigh | 0.040308 | 0.040308 | 0.040308 | 0.0 | 6.38 Comm | 0.018354 | 0.018354 | 0.018354 | 0.0 | 2.91 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.09 Other | | 0.07841 | | | 12.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 100 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 : 121805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121805 -388.78319 -388.78319 192.08152 28.765815 57.724004 489.75474 -388.78319 0 121900 -388.78876 -388.78876 0.46087666 -1.0181861 2.0427543 0.35806183 -388.78876 0 122000 -388.78877 -388.78877 -0.27167147 -3.651028 1.6430368 1.1929767 -388.78877 0 122100 -388.78878 -388.78878 -0.45079445 -1.4618721 -0.4845427 0.59403148 -388.78878 0 122200 -388.78878 -388.78878 0.18850719 0.25650961 0.19974316 0.1092688 -388.78878 0 122300 -388.78878 -388.78878 0.001234096 0.001794145 0.0019355997 -2.7456755e-05 -388.78878 0 122400 -388.78878 -388.78878 4.9364635e-06 4.5305525e-07 1.1307772e-05 3.0485632e-06 -388.78878 0 122500 -388.78878 -388.78878 1.3643182e-08 1.2852952e-07 -1.7037107e-10 -8.7429603e-08 -388.78878 0 122541 -388.78878 -388.78878 -5.7417473e-09 -7.7011425e-09 -2.5047869e-09 -7.0193127e-09 -388.78878 0 Loop time of 0.881672 on 1 procs for 736 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 = -388.783186216 -388.788779718 -388.788779718 Force two-norm initial, final = 0.638309 1.64665e-11 Force max component initial, final = 0.591039 9.29983e-12 Final line search alpha, max atom move = 1 9.29983e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66323 | 0.66323 | 0.66323 | 0.0 | 75.22 Neigh | 0.13003 | 0.13003 | 0.13003 | 0.0 | 14.75 Comm | 0.022262 | 0.022262 | 0.022262 | 0.0 | 2.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.09 Other | | 0.0652 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122541 -388.70836 -388.70836 190.6743 51.050546 47.29685 473.6755 -388.70836 0 122600 -388.71392 -388.71392 52.822444 54.261783 56.799989 47.405559 -388.71392 0 122700 -388.7141 -388.7141 -1.044539 6.9757373 -1.005439 -9.1039153 -388.7141 0 122800 -388.71411 -388.71411 -0.94570512 -1.2425334 -0.69390126 -0.90068072 -388.71411 0 122900 -388.71411 -388.71411 0.0010281661 -0.024051333 0.0040072559 0.023128575 -388.71411 0 123000 -388.71411 -388.71411 0.010148778 0.012176242 0.01065755 0.0076125434 -388.71411 0 123100 -388.71411 -388.71411 -2.4285722e-06 2.9009929e-06 3.103959e-05 -4.1226299e-05 -388.71411 0 123200 -388.71411 -388.71411 9.9516139e-09 -1.5816003e-08 6.91717e-10 4.4979128e-08 -388.71411 0 123213 -388.71411 -388.71411 4.1192657e-08 2.6859523e-08 3.4310077e-08 6.2408371e-08 -388.71411 0 Loop time of 0.816746 on 1 procs for 672 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 = -388.708357987 -388.714107086 -388.714107086 Force two-norm initial, final = 0.61639 9.20979e-11 Force max component initial, final = 0.571928 7.5348e-11 Final line search alpha, max atom move = 1 7.5348e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67658 | 0.67658 | 0.67658 | 0.0 | 82.84 Neigh | 0.052719 | 0.052719 | 0.052719 | 0.0 | 6.45 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.43 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.09 Other | | 0.06676 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 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 : 123213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123213 -388.6507 -388.6507 244.2102 167.9781 65.400249 499.25225 -388.6507 0 123300 -388.6582 -388.6582 -28.139128 -15.360906 -56.65411 -12.40237 -388.6582 0 123400 -388.65832 -388.65832 0.8367926 -0.38957464 2.1497242 0.75022822 -388.65832 0 123500 -388.65833 -388.65833 0.39658635 0.35460467 0.20816986 0.62698452 -388.65833 0 123600 -388.65833 -388.65833 -0.020449927 0.058137906 -0.14182978 0.022342096 -388.65833 0 123700 -388.65833 -388.65833 2.2953781e-05 6.7398824e-05 -3.3249769e-05 3.4712287e-05 -388.65833 0 123800 -388.65833 -388.65833 1.5895052e-06 0.00012156623 -5.2764078e-05 -6.4033639e-05 -388.65833 0 123900 -388.65833 -388.65833 -2.5955998e-06 -2.4827271e-06 -2.6049636e-06 -2.6991088e-06 -388.65833 0 124000 -388.65833 -388.65833 1.3772593e-08 4.7911524e-09 1.5678236e-08 2.084839e-08 -388.65833 0 124051 -388.65833 -388.65833 -1.0207135e-08 -1.150091e-08 -1.0716982e-08 -8.4035119e-09 -388.65833 0 Loop time of 0.857337 on 1 procs for 838 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 = -388.650696645 -388.658325891 -388.658325891 Force two-norm initial, final = 0.675013 2.60115e-11 Force max component initial, final = 0.603178 1.39072e-11 Final line search alpha, max atom move = 1 1.39072e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71156 | 0.71156 | 0.71156 | 0.0 | 83.00 Neigh | 0.047745 | 0.047745 | 0.047745 | 0.0 | 5.57 Comm | 0.024601 | 0.024601 | 0.024601 | 0.0 | 2.87 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.11 Other | | 0.07235 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 99 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124051 -388.61821 -388.61821 266.35722 277.50721 81.960554 439.60388 -388.61821 0 124100 -388.62553 -388.62553 -35.48402 -23.14418 -80.419291 -2.8885905 -388.62553 0 124200 -388.62635 -388.62635 5.1852122 1.5973348 3.8855907 10.072711 -388.62635 0 124300 -388.62638 -388.62638 -6.4036138 -7.8753252 -7.3433228 -3.9921933 -388.62638 0 124400 -388.62638 -388.62638 0.89539234 2.7176426 -0.068698505 0.037232974 -388.62638 0 124500 -388.62639 -388.62639 -0.089813868 -0.025104803 -0.19912579 -0.045211016 -388.62639 0 124507 -388.62639 -388.62639 0.0034020875 0.03220831 -0.031842095 0.0098400473 -388.62639 0 Loop time of 0.586994 on 1 procs for 456 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 = -388.618211151 -388.626385377 -388.626385377 Force two-norm initial, final = 0.661086 6.26465e-05 Force max component initial, final = 0.531614 3.89883e-05 Final line search alpha, max atom move = 1 3.89883e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39044 | 0.39044 | 0.39044 | 0.0 | 66.52 Neigh | 0.13849 | 0.13849 | 0.13849 | 0.0 | 23.59 Comm | 0.017798 | 0.017798 | 0.017798 | 0.0 | 3.03 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.09 Other | | 0.03966 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 192 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 : 124507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124507 -388.60892 -388.60892 250.66379 335.47754 82.23902 334.27482 -388.60892 0 124600 -388.6131 -388.6131 34.086592 1.9501052 27.826752 72.482918 -388.6131 0 124700 -388.61344 -388.61344 -10.295801 -17.268712 -13.748376 0.12968341 -388.61344 0 124800 -388.61347 -388.61347 -3.0333017 -7.2939219 -5.8963919 4.0904088 -388.61347 0 124900 -388.61348 -388.61348 0.79590763 3.9697388 0.50889573 -2.0909116 -388.61348 0 125000 -388.61348 -388.61348 0.30678046 0.25404566 0.18311418 0.48318155 -388.61348 0 125100 -388.61348 -388.61348 0.13540051 0.31872417 0.20999103 -0.12251368 -388.61348 0 125200 -388.61348 -388.61348 0.54373629 1.2902638 0.72361143 -0.38266633 -388.61348 0 125300 -388.61348 -388.61348 0.0038770842 -0.013781228 0.018262182 0.007150299 -388.61348 0 125400 -388.61348 -388.61348 0.00097910195 0.00090104732 0.0011885048 0.00084775368 -388.61348 0 125500 -388.61348 -388.61348 5.1064055e-07 -5.4312772e-06 6.4552174e-06 5.079815e-07 -388.61348 0 125600 -388.61348 -388.61348 -8.3086432e-10 -2.5637892e-08 2.0699882e-08 2.4454174e-09 -388.61348 0 125618 -388.61348 -388.61348 9.1782503e-09 1.0750581e-08 -4.7780382e-09 2.1562208e-08 -388.61348 0 Loop time of 1.20831 on 1 procs for 1111 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 = -388.608924309 -388.613483639 -388.613483639 Force two-norm initial, final = 0.596153 4.38088e-11 Force max component initial, final = 0.406175 2.61081e-11 Final line search alpha, max atom move = 1 2.61081e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87182 | 0.87182 | 0.87182 | 0.0 | 72.15 Neigh | 0.18771 | 0.18771 | 0.18771 | 0.0 | 15.53 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 3.39 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.02 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.10 Other | | 0.1064 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 Neighbor list builds = 410 Dangerous builds = 324 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125618 -388.60776 -388.60776 184.50403 290.9868 54.812179 207.71313 -388.60776 0 125700 -388.60936 -388.60936 1.7467819 2.6479246 1.6521964 0.9402246 -388.60936 0 125800 -388.60946 -388.60946 -0.30246172 2.0499081 -0.54838969 -2.4089036 -388.60946 0 125900 -388.60946 -388.60946 0.39243048 0.43271594 0.33094407 0.41363144 -388.60946 0 126000 -388.60946 -388.60946 0.0040725927 0.0045502377 0.0036614433 0.0040060972 -388.60946 0 126100 -388.60946 -388.60946 7.5087214e-06 1.0562302e-05 1.2140689e-05 -1.7682709e-07 -388.60946 0 126166 -388.60946 -388.60946 -9.6995032e-08 -7.1165635e-08 -1.5791773e-07 -6.1901729e-08 -388.60946 0 Loop time of 0.579021 on 1 procs for 548 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 = -388.607760398 -388.609464861 -388.609464861 Force two-norm initial, final = 0.444835 2.28271e-10 Force max component initial, final = 0.352642 1.91526e-10 Final line search alpha, max atom move = 1 1.91526e-10 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45238 | 0.45238 | 0.45238 | 0.0 | 78.13 Neigh | 0.048317 | 0.048317 | 0.048317 | 0.0 | 8.34 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 2.90 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.09 Other | | 0.0609 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126166 -388.60826 -388.60826 95.307421 167.78507 21.759403 96.377796 -388.60826 0 126200 -388.60856 -388.60856 0.11167218 0.78325182 2.359208 -2.8074433 -388.60856 0 126300 -388.60862 -388.60862 0.86875766 0.9268258 1.3362791 0.34316803 -388.60862 0 126400 -388.60862 -388.60862 2.4069127 3.1311753 1.4682231 2.6213397 -388.60862 0 126500 -388.60862 -388.60862 0.48476293 1.0577544 0.12847936 0.268055 -388.60862 0 126600 -388.60862 -388.60862 0.054971999 0.17608144 -0.13118879 0.12002335 -388.60862 0 126700 -388.60862 -388.60862 0.65605134 0.95362304 0.57141823 0.44311275 -388.60862 0 126800 -388.60862 -388.60862 0.041661665 -0.19629323 0.37514455 -0.053866321 -388.60862 0 126900 -388.60862 -388.60862 -0.024146641 -0.30056092 0.016380671 0.21174032 -388.60862 0 127000 -388.60862 -388.60862 -0.00065347308 -0.00075510952 -0.00048996499 -0.00071534473 -388.60862 0 127100 -388.60862 -388.60862 -5.1732511e-05 -3.8950401e-05 -5.8528228e-05 -5.7718906e-05 -388.60862 0 127200 -388.60862 -388.60862 6.8269065e-08 3.0999488e-07 -4.1404053e-07 3.0885284e-07 -388.60862 0 127300 -388.60862 -388.60862 1.4511676e-08 1.0399101e-09 1.0373848e-08 3.2121271e-08 -388.60862 0 127317 -388.60862 -388.60862 5.8728902e-09 6.2546139e-09 1.0134869e-08 1.2291878e-09 -388.60862 0 Loop time of 1.1418 on 1 procs for 1151 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 = -388.60826031 -388.608620565 -388.608620565 Force two-norm initial, final = 0.238516 1.82261e-11 Force max component initial, final = 0.203462 1.22947e-11 Final line search alpha, max atom move = 1 1.22947e-11 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98886 | 0.98886 | 0.98886 | 0.0 | 86.61 Neigh | 0.01758 | 0.01758 | 0.01758 | 0.0 | 1.54 Comm | 0.031622 | 0.031622 | 0.031622 | 0.0 | 2.77 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0012517 | 0.0012517 | 0.0012517 | 0.0 | 0.11 Other | | 0.1022 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127317 -388.6086 -388.6086 -3.3162654 3.1040302 -8.3690605 -4.683766 -388.6086 0 127400 -388.6086 -388.6086 0.092473163 0.032470023 0.16161266 0.0833368 -388.6086 0 127500 -388.6086 -388.6086 0.12441884 -0.0042680944 0.22624566 0.15127897 -388.6086 0 127600 -388.6086 -388.6086 0.00042593044 0.00058447708 0.00026167659 0.00043163765 -388.6086 0 127677 -388.6086 -388.6086 -1.0233944e-07 -1.3229129e-07 1.1147233e-06 -1.2894504e-06 -388.6086 0 Loop time of 0.31448 on 1 procs for 360 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 = -388.608597801 -388.608598312 -388.608598312 Force two-norm initial, final = 0.0122569 6.67849e-08 Force max component initial, final = 0.0101516 1.75115e-08 Final line search alpha, max atom move = 1 1.75115e-08 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27021 | 0.27021 | 0.27021 | 0.0 | 85.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096264 | 0.0096264 | 0.0096264 | 0.0 | 3.06 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.12 Other | | 0.03419 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 127677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127677 -388.60915 -388.60915 -100.21502 -159.97859 -37.744401 -102.92206 -388.60915 0 127700 -388.60944 -388.60944 -0.84551137 6.0709906 -14.425649 5.8181246 -388.60944 0 127800 -388.60954 -388.60954 -5.2775699 -4.2262839 -4.2969571 -7.3094689 -388.60954 0 127900 -388.60955 -388.60955 -2.509566 -2.8621959 -1.7926201 -2.873882 -388.60955 0 128000 -388.60955 -388.60955 -1.7541229 -0.89895796 -3.0660209 -1.2973899 -388.60955 0 128100 -388.60956 -388.60956 -0.77104589 -0.75530851 -0.70841828 -0.84941088 -388.60956 0 128200 -388.60956 -388.60956 -0.16173339 -0.043606372 0.13538604 -0.57697984 -388.60956 0 128300 -388.60956 -388.60956 -0.2325896 -0.23805665 -0.24736715 -0.21234499 -388.60956 0 128400 -388.60956 -388.60956 -0.0035569183 -0.0089407942 -0.0042205163 0.0024905554 -388.60956 0 128500 -388.60956 -388.60956 0.00054192439 0.0016943384 -0.0043703703 0.004301805 -388.60956 0 128600 -388.60956 -388.60956 2.9223401e-05 6.3040636e-05 -4.2505993e-05 6.7135559e-05 -388.60956 0 128700 -388.60956 -388.60956 2.6042922e-08 4.4647678e-07 -6.690696e-07 3.0072159e-07 -388.60956 0 128800 -388.60956 -388.60956 1.0488743e-09 4.0258903e-08 -1.8485777e-10 -3.6927422e-08 -388.60956 0 128821 -388.60956 -388.60956 3.3053132e-08 2.2270993e-08 2.0948395e-08 5.5940007e-08 -388.60956 0 Loop time of 1.13043 on 1 procs for 1144 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 = -388.609147724 -388.609563511 -388.609563511 Force two-norm initial, final = 0.237608 7.94133e-11 Force max component initial, final = 0.194051 6.78507e-11 Final line search alpha, max atom move = 1 6.78507e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93859 | 0.93859 | 0.93859 | 0.0 | 83.03 Neigh | 0.043273 | 0.043273 | 0.043273 | 0.0 | 3.83 Comm | 0.031596 | 0.031596 | 0.031596 | 0.0 | 2.80 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.02 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.11 Other | | 0.1155 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128821 -388.6123 -388.6123 -179.09922 -269.71874 -71.995311 -195.58362 -388.6123 0 128900 -388.61382 -388.61382 17.494574 7.1213242 8.4440347 36.918364 -388.61382 0 129000 -388.61393 -388.61393 -6.4827309 -12.462522 -10.563581 3.5779102 -388.61393 0 129100 -388.61395 -388.61395 -3.0188995 -4.9447683 -5.3537653 1.241835 -388.61395 0 129200 -388.61396 -388.61396 -0.3128583 -0.025843281 0.029100216 -0.94183184 -388.61396 0 129300 -388.61396 -388.61396 -0.08012182 -0.14824501 0.063945932 -0.15606638 -388.61396 0 129400 -388.61396 -388.61396 -0.024784612 -0.16494347 0.069821404 0.020768226 -388.61396 0 129500 -388.61396 -388.61396 -0.00085201983 -0.0029500876 -0.0032635817 0.0036576098 -388.61396 0 129600 -388.61396 -388.61396 -0.0009617435 -0.0009767265 -0.001027798 -0.00088070597 -388.61396 0 129700 -388.61396 -388.61396 -3.3696473e-08 -4.3971562e-07 4.6395518e-07 -1.2532898e-07 -388.61396 0 129800 -388.61396 -388.61396 -5.5525025e-09 -3.0993548e-08 1.3290775e-08 1.0452658e-09 -388.61396 0 129823 -388.61396 -388.61396 1.1941986e-09 4.2911614e-10 2.7348293e-09 4.1865031e-10 -388.61396 0 Loop time of 1.20254 on 1 procs for 1002 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 = -388.612295147 -388.61395815 -388.61395815 Force two-norm initial, final = 0.419185 6.04179e-12 Force max component initial, final = 0.327054 3.31372e-12 Final line search alpha, max atom move = 1 3.31372e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87808 | 0.87808 | 0.87808 | 0.0 | 73.02 Neigh | 0.20003 | 0.20003 | 0.20003 | 0.0 | 16.63 Comm | 0.037631 | 0.037631 | 0.037631 | 0.0 | 3.13 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.09 Other | | 0.08542 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 350 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129823 -388.62271 -388.62271 -208.87921 -273.74071 -103.91929 -248.97763 -388.62271 0 129900 -388.62616 -388.62616 -12.725197 -14.826116 -13.259831 -10.089642 -388.62616 0 130000 -388.62618 -388.62618 -0.044937635 -2.0846448 3.7138126 -1.7639807 -388.62618 0 130100 -388.62618 -388.62618 0.040037315 0.084929607 -0.028924022 0.06410636 -388.62618 0 130178 -388.62618 -388.62618 1.9436753e-05 0.00012742063 -0.00034568821 0.00027657784 -388.62618 0 Loop time of 0.33276 on 1 procs for 355 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.622713715 -388.626184248 -388.626184248 Force two-norm initial, final = 0.477845 1.12808e-06 Force max component initial, final = 0.331721 4.18523e-07 Final line search alpha, max atom move = 0.5 2.09262e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25423 | 0.25423 | 0.25423 | 0.0 | 76.40 Neigh | 0.035972 | 0.035972 | 0.035972 | 0.0 | 10.81 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 3.59 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.11 Other | | 0.03016 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130178 -388.64736 -388.64736 -222.16511 -218.22911 -124.06791 -324.1983 -388.64736 0 130200 -388.65196 -388.65196 -19.743072 -71.918811 -3.6466996 16.336293 -388.65196 0 130300 -388.65418 -388.65418 40.754515 47.607496 54.420749 20.235299 -388.65418 0 130400 -388.65438 -388.65438 8.1291054 3.6582316 3.2748615 17.454223 -388.65438 0 130500 -388.65443 -388.65443 7.6683661 5.6288514 5.7620688 11.614178 -388.65443 0 130600 -388.65444 -388.65444 -1.4066305 -1.4890304 -1.316827 -1.4140342 -388.65444 0 130700 -388.65444 -388.65444 -0.41632171 -1.2149809 0.24135782 -0.27534208 -388.65444 0 130800 -388.65444 -388.65444 -0.20962635 -0.32616386 -0.14723827 -0.15547692 -388.65444 0 130900 -388.65444 -388.65444 -0.58446888 -1.0350469 -1.3929784 0.67461872 -388.65444 0 131000 -388.65444 -388.65444 -0.12284877 -0.1872614 -0.10742694 -0.073857965 -388.65444 0 131100 -388.65444 -388.65444 -0.035482414 -0.033793125 -0.043381474 -0.029272643 -388.65444 0 131200 -388.65444 -388.65444 -0.0066974795 -0.0074683558 -0.0064928336 -0.0061312491 -388.65444 0 131300 -388.65444 -388.65444 -6.5940826e-05 -6.1704265e-05 -3.6773299e-05 -9.9344914e-05 -388.65444 0 131400 -388.65444 -388.65444 -8.0351803e-07 -9.3882875e-07 -9.6125674e-07 -5.1046859e-07 -388.65444 0 131471 -388.65444 -388.65444 4.7715137e-09 -2.5405981e-09 3.3417086e-09 1.3513431e-08 -388.65444 0 Loop time of 1.47204 on 1 procs for 1293 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 = -388.64736098 -388.654440665 -388.654440665 Force two-norm initial, final = 0.518966 2.6128e-11 Force max component initial, final = 0.392527 1.63611e-11 Final line search alpha, max atom move = 1 1.63611e-11 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0242 | 1.0242 | 1.0242 | 0.0 | 69.58 Neigh | 0.27794 | 0.27794 | 0.27794 | 0.0 | 18.88 Comm | 0.047746 | 0.047746 | 0.047746 | 0.0 | 3.24 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.09 Other | | 0.1205 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 430 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131471 -388.69789 -388.69789 -245.19541 -160.40034 -114.53796 -460.64792 -388.69789 0 131500 -388.70494 -388.70494 -210.52798 -153.65351 -166.01746 -311.91296 -388.70494 0 131600 -388.70811 -388.70811 11.318052 15.430108 19.02595 -0.50190275 -388.70811 0 131700 -388.70849 -388.70849 4.3119572 0.45689748 7.7433327 4.7356415 -388.70849 0 131800 -388.70849 -388.70849 1.0233201 1.4723926 0.85484655 0.74272132 -388.70849 0 131900 -388.70849 -388.70849 0.0575704 0.047032863 0.03110927 0.094569066 -388.70849 0 132000 -388.70849 -388.70849 0.002625904 0.012649865 -0.0067761734 0.0020040204 -388.70849 0 132048 -388.70849 -388.70849 0.083756333 0.097276256 0.12063938 0.033353363 -388.70849 0 Loop time of 1.03101 on 1 procs for 577 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 = -388.697886464 -388.708492847 -388.708492847 Force two-norm initial, final = 0.633457 0.000192913 Force max component initial, final = 0.557071 0.000145698 Final line search alpha, max atom move = 1 0.000145698 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69999 | 0.69999 | 0.69999 | 0.0 | 67.89 Neigh | 0.20777 | 0.20777 | 0.20777 | 0.0 | 20.15 Comm | 0.02098 | 0.02098 | 0.02098 | 0.0 | 2.03 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.06 Other | | 0.1015 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 218 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 : 132048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132048 -388.77923 -388.77923 -260.65525 -84.938866 -91.27018 -605.7567 -388.77923 0 132100 -388.78767 -388.78767 -0.35049675 -35.128649 28.319137 5.7580212 -388.78767 0 132200 -388.78836 -388.78836 3.4953765 0.30926542 -5.0549072 15.231771 -388.78836 0 132300 -388.78839 -388.78839 2.340056 4.4775592 4.4034961 -1.8608872 -388.78839 0 132400 -388.7884 -388.7884 0.026636572 -0.081248012 -0.060015249 0.22117298 -388.7884 0 132500 -388.7884 -388.7884 0.0061845977 -0.21944351 0.024667398 0.2133299 -388.7884 0 132600 -388.7884 -388.7884 0.0039832846 0.0052526166 0.0037074347 0.0029898025 -388.7884 0 132700 -388.7884 -388.7884 -3.2916162e-05 -0.0003064274 -5.7780906e-05 0.00026545982 -388.7884 0 132800 -388.7884 -388.7884 3.7094938e-06 3.2396115e-06 4.3972412e-06 3.4916288e-06 -388.7884 0 132900 -388.7884 -388.7884 4.0895727e-09 4.1834968e-09 3.7918991e-09 4.293322e-09 -388.7884 0 132961 -388.7884 -388.7884 1.9843526e-09 -8.0056103e-10 6.041617e-09 7.120018e-10 -388.7884 0 Loop time of 0.967195 on 1 procs for 913 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 = -388.779232333 -388.788401893 -388.788401893 Force two-norm initial, final = 0.77694 9.37687e-12 Force max component initial, final = 0.731615 7.28996e-12 Final line search alpha, max atom move = 1 7.28996e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68956 | 0.68956 | 0.68956 | 0.0 | 71.30 Neigh | 0.14001 | 0.14001 | 0.14001 | 0.0 | 14.48 Comm | 0.04661 | 0.04661 | 0.04661 | 0.0 | 4.82 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.08 Other | | 0.09003 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 336 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132961 -388.87892 -388.87892 -275.84324 -60.356427 -90.202094 -676.97119 -388.87892 0 133000 -388.88675 -388.88675 32.122262 40.193724 61.091187 -4.9181258 -388.88675 0 133100 -388.88745 -388.88745 2.9547406 -4.5942797 36.201236 -22.742735 -388.88745 0 133200 -388.8875 -388.8875 2.7413481 1.1981371 -0.96475493 7.9906622 -388.8875 0 133300 -388.88751 -388.88751 -2.2335827 -3.7369215 -4.0258357 1.0620091 -388.88751 0 133400 -388.88751 -388.88751 -2.8432983 -5.5425669 -0.78612631 -2.2012016 -388.88751 0 133500 -388.88751 -388.88751 -0.23681374 -1.0300289 0.46057317 -0.14098546 -388.88751 0 133600 -388.88751 -388.88751 -0.27109551 -0.46117096 0.37125542 -0.72337098 -388.88751 0 133700 -388.88751 -388.88751 0.072685614 -0.2130986 0.23041713 0.20073831 -388.88751 0 133800 -388.88751 -388.88751 0.24102355 -0.025665505 0.20616817 0.54256798 -388.88751 0 133900 -388.88751 -388.88751 0.0095736647 0.050206746 0.011376973 -0.032862725 -388.88751 0 134000 -388.88751 -388.88751 0.029909767 0.04767857 -0.005199214 0.047249945 -388.88751 0 134100 -388.88751 -388.88751 -0.0059511752 0.00092890316 -0.0066103918 -0.012172037 -388.88751 0 134200 -388.88751 -388.88751 -1.286481e-06 4.662379e-07 -4.3257928e-06 1.1186186e-10 -388.88751 0 134300 -388.88751 -388.88751 2.4346132e-09 -9.7589881e-09 4.5912132e-09 1.2471614e-08 -388.88751 0 134400 -388.88751 -388.88751 1.5562181e-08 2.3013149e-08 1.1138307e-08 1.2535088e-08 -388.88751 0 134447 -388.88751 -388.88751 6.3646146e-10 1.3477013e-09 2.6416743e-09 -2.0799912e-09 -388.88751 0 Loop time of 2.06695 on 1 procs for 1486 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 = -388.878917121 -388.887512355 -388.887512355 Force two-norm initial, final = 0.860784 5.39336e-12 Force max component initial, final = 0.816879 3.18527e-12 Final line search alpha, max atom move = 1 3.18527e-12 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5323 | 1.5323 | 1.5323 | 0.0 | 74.13 Neigh | 0.29483 | 0.29483 | 0.29483 | 0.0 | 14.26 Comm | 0.085612 | 0.085612 | 0.085612 | 0.0 | 4.14 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.01 Modify | 0.0015872 | 0.0015872 | 0.0015872 | 0.0 | 0.08 Other | | 0.1523 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 288 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 : 134447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134447 -388.99178 -388.99178 -283.10733 -55.120035 -88.970188 -705.23177 -388.99178 0 134500 -388.99973 -388.99973 11.225146 32.56722 -43.564867 44.673086 -388.99973 0 134600 -389.00009 -389.00009 -4.4550469 -10.207799 -11.154534 7.9971922 -389.00009 0 134700 -389.0001 -389.0001 -0.78661139 -0.88865815 -0.57911633 -0.89205971 -389.0001 0 134800 -389.0001 -389.0001 0.013096597 -0.11739873 0.46683812 -0.3101496 -389.0001 0 134900 -389.0001 -389.0001 0.016354599 0.013025854 0.019557907 0.016480038 -389.0001 0 134940 -389.0001 -389.0001 0.028799373 0.034566604 0.01666581 0.035165706 -389.0001 0 Loop time of 0.478572 on 1 procs for 493 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 = -388.991783295 -389.000103998 -389.000103998 Force two-norm initial, final = 0.897894 7.51307e-05 Force max component initial, final = 0.85036 4.24133e-05 Final line search alpha, max atom move = 1 4.24133e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36337 | 0.36337 | 0.36337 | 0.0 | 75.93 Neigh | 0.053952 | 0.053952 | 0.053952 | 0.0 | 11.27 Comm | 0.017243 | 0.017243 | 0.017243 | 0.0 | 3.60 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.11 Other | | 0.04339 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 134940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134940 -389.11226 -389.11226 -277.01472 -41.74345 -83.003818 -706.29689 -389.11226 0 135000 -389.12032 -389.12032 0.31957424 7.6392541 -6.0667314 -0.61380004 -389.12032 0 135100 -389.12043 -389.12043 -0.079923531 0.024420668 0.16321116 -0.42740242 -389.12043 0 135200 -389.12043 -389.12043 1.6870967 0.69582116 2.4580018 1.9074673 -389.12043 0 135300 -389.12043 -389.12043 -0.35524545 -0.41238338 -0.26359544 -0.38975753 -389.12043 0 135400 -389.12043 -389.12043 -0.00013388034 -0.00033626204 0.0041744217 -0.0042398007 -389.12043 0 135500 -389.12043 -389.12043 1.2907477e-05 -3.7454895e-05 2.1158232e-05 5.5019095e-05 -389.12043 0 135551 -389.12043 -389.12043 -2.071104e-05 -2.0356177e-05 -1.6030315e-05 -2.5746629e-05 -389.12043 0 Loop time of 0.574235 on 1 procs for 611 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 = -389.112258968 -389.120432514 -389.120432514 Force two-norm initial, final = 0.90192 5.82464e-08 Force max component initial, final = 0.851134 3.10348e-08 Final line search alpha, max atom move = 1 3.10348e-08 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46646 | 0.46646 | 0.46646 | 0.0 | 81.23 Neigh | 0.032575 | 0.032575 | 0.032575 | 0.0 | 5.67 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.26 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.05562 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135551 -389.23315 -389.23315 -242.77254 -31.832209 -56.272493 -640.21291 -389.23315 0 135600 -389.2399 -389.2399 4.6930407 -0.93604923 28.790995 -13.775824 -389.2399 0 135700 -389.24002 -389.24002 0.36016381 0.21338217 0.17386038 0.69324887 -389.24002 0 135800 -389.24002 -389.24002 -0.074879654 0.23651056 -0.16886163 -0.29228789 -389.24002 0 135900 -389.24002 -389.24002 0.26436945 0.44777785 0.15630244 0.18902806 -389.24002 0 136000 -389.24002 -389.24002 -0.10091749 -0.18628247 -0.08648176 -0.02998824 -389.24002 0 136100 -389.24002 -389.24002 -0.16763819 -0.2411758 -0.080706535 -0.18103222 -389.24002 0 136174 -389.24002 -389.24002 -0.0069521434 -0.0013375219 -0.011474543 -0.0080443658 -389.24002 0 Loop time of 0.583811 on 1 procs for 623 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 = -389.233153137 -389.240024591 -389.240024591 Force two-norm initial, final = 0.821073 2.64053e-05 Force max component initial, final = 0.771124 1.38161e-05 Final line search alpha, max atom move = 1 1.38161e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46655 | 0.46655 | 0.46655 | 0.0 | 79.91 Neigh | 0.042433 | 0.042433 | 0.042433 | 0.0 | 7.27 Comm | 0.018883 | 0.018883 | 0.018883 | 0.0 | 3.23 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.12 Other | | 0.05515 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 90 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136174 -389.3447 -389.3447 -234.31498 -91.580998 -30.489426 -580.87453 -389.3447 0 136200 -389.35031 -389.35031 8.242635 12.690797 13.399151 -1.3620428 -389.35031 0 136300 -389.35065 -389.35065 -1.8972739 -1.7906068 -1.7293099 -2.1719051 -389.35065 0 136400 -389.35066 -389.35066 0.064413977 -0.015568343 0.71471929 -0.50590901 -389.35066 0 136500 -389.35066 -389.35066 -0.91383262 -1.1043808 -1.1305248 -0.50659222 -389.35066 0 136600 -389.35066 -389.35066 0.018535535 0.13799508 -0.1325114 0.050122923 -389.35066 0 136700 -389.35066 -389.35066 0.0009033997 0.0012708127 0.0018368037 -0.0003974173 -389.35066 0 136800 -389.35066 -389.35066 0.0017995256 0.0045178952 -9.9743979e-05 0.00098042546 -389.35066 0 136900 -389.35066 -389.35066 3.5218187e-05 3.4626229e-05 3.6088724e-05 3.4939607e-05 -389.35066 0 137000 -389.35066 -389.35066 -1.2588881e-09 -7.8388307e-09 -3.9624819e-09 8.0246484e-09 -389.35066 0 137063 -389.35066 -389.35066 5.0102237e-09 4.0581917e-09 7.8699678e-09 3.1025116e-09 -389.35066 0 Loop time of 1.25991 on 1 procs for 889 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 = -389.344702759 -389.350657284 -389.350657284 Force two-norm initial, final = 0.754432 1.62998e-11 Force max component initial, final = 0.699402 9.47234e-12 Final line search alpha, max atom move = 1 9.47234e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0091 | 1.0091 | 1.0091 | 0.0 | 80.10 Neigh | 0.069686 | 0.069686 | 0.069686 | 0.0 | 5.53 Comm | 0.046097 | 0.046097 | 0.046097 | 0.0 | 3.66 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.07 Other | | 0.1339 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 168 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 : 137063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137063 -389.44154 -389.44154 -215.99774 -150.75596 -0.51700095 -496.72027 -389.44154 0 137100 -389.44584 -389.44584 -17.525537 2.3719171 -44.543572 -10.404958 -389.44584 0 137200 -389.44598 -389.44598 3.1944265 2.1450497 4.9399385 2.4982913 -389.44598 0 137300 -389.44598 -389.44598 0.14185055 0.11255592 0.14471615 0.16827958 -389.44598 0 137400 -389.44598 -389.44598 0.067084916 0.017498445 0.093115773 0.090640532 -389.44598 0 137500 -389.44598 -389.44598 -5.7096629e-05 -8.633926e-05 1.5492796e-05 -0.00010044342 -389.44598 0 137600 -389.44598 -389.44598 -7.991701e-06 -1.3238922e-06 -9.287778e-06 -1.3363433e-05 -389.44598 0 137700 -389.44598 -389.44598 -1.269779e-08 3.8201201e-08 3.8900041e-09 -8.0184576e-08 -389.44598 0 137800 -389.44598 -389.44598 1.9350162e-10 -7.6489639e-10 1.6933996e-09 -3.4799831e-10 -389.44598 0 137877 -389.44598 -389.44598 1.0824357e-09 1.3292742e-09 1.2913476e-09 6.2668527e-10 -389.44598 0 Loop time of 0.9218 on 1 procs for 814 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 = -389.441535893 -389.445984714 -389.445984714 Force two-norm initial, final = 0.664802 3.26403e-12 Force max component initial, final = 0.597887 1.59948e-12 Final line search alpha, max atom move = 1 1.59948e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74414 | 0.74414 | 0.74414 | 0.0 | 80.73 Neigh | 0.030473 | 0.030473 | 0.030473 | 0.0 | 3.31 Comm | 0.05203 | 0.05203 | 0.05203 | 0.0 | 5.64 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.09 Other | | 0.09417 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 137877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137877 -389.51692 -389.51692 -157.04538 -164.94026 39.659725 -345.85562 -389.51692 0 137900 -389.51926 -389.51926 9.1446686 -0.99693544 14.835228 13.595714 -389.51926 0 138000 -389.51942 -389.51942 -2.4890275 -5.7541076 3.5777083 -5.2906832 -389.51942 0 138100 -389.51942 -389.51942 -0.58782564 -0.21398617 -1.01186 -0.53763074 -389.51942 0 138200 -389.51942 -389.51942 -0.067087807 0.047715052 -0.19069641 -0.058282062 -389.51942 0 138300 -389.51942 -389.51942 0.0052579958 0.0017543952 0.0071915791 0.006828013 -389.51942 0 138400 -389.51942 -389.51942 0.0043755635 0.0047295084 0.004247899 0.004149283 -389.51942 0 138500 -389.51942 -389.51942 7.7469603e-05 0.00032882838 -9.0097768e-07 -9.5518592e-05 -389.51942 0 138600 -389.51942 -389.51942 -0.00025379433 -0.00025578653 -0.00025546261 -0.00025013384 -389.51942 0 138700 -389.51942 -389.51942 -1.8280083e-09 3.3966532e-08 8.8960408e-09 -4.8346597e-08 -389.51942 0 138742 -389.51942 -389.51942 -7.1834197e-08 -7.1881945e-08 -9.839626e-08 -4.5224387e-08 -389.51942 0 Loop time of 1.00371 on 1 procs for 865 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 = -389.516915207 -389.519420882 -389.519420882 Force two-norm initial, final = 0.494687 1.56638e-10 Force max component initial, final = 0.416184 1.18361e-10 Final line search alpha, max atom move = 1 1.18361e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83505 | 0.83505 | 0.83505 | 0.0 | 83.20 Neigh | 0.049917 | 0.049917 | 0.049917 | 0.0 | 4.97 Comm | 0.023489 | 0.023489 | 0.023489 | 0.0 | 2.34 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.09 Other | | 0.09416 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 78 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 : 138742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138742 -389.5667 -389.5667 -91.236858 -151.04125 63.518793 -186.18812 -389.5667 0 138800 -389.56766 -389.56766 -2.3035625 -10.451334 5.3203092 -1.7796623 -389.56766 0 138900 -389.56767 -389.56767 -0.81811561 -0.69638238 -0.90261721 -0.85534723 -389.56767 0 139000 -389.56767 -389.56767 0.0058749673 -0.0034068113 0.0032738014 0.017757912 -389.56767 0 139100 -389.56767 -389.56767 -4.5129843e-07 0.00048951748 0.00018842382 -0.00067929519 -389.56767 0 139200 -389.56767 -389.56767 -5.8003278e-07 5.9133447e-07 -2.122443e-06 -2.0898981e-07 -389.56767 0 139300 -389.56767 -389.56767 -1.31166e-08 -1.1943788e-08 -1.8453623e-08 -8.9523889e-09 -389.56767 0 139333 -389.56767 -389.56767 1.7612417e-09 2.157452e-09 2.5157435e-09 6.105297e-10 -389.56767 0 Loop time of 0.620233 on 1 procs for 591 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 = -389.566704968 -389.567671523 -389.567671523 Force two-norm initial, final = 0.316954 4.4561e-12 Force max component initial, final = 0.224005 3.02579e-12 Final line search alpha, max atom move = 1 3.02579e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53835 | 0.53835 | 0.53835 | 0.0 | 86.80 Neigh | 0.015501 | 0.015501 | 0.015501 | 0.0 | 2.50 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 2.58 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.10 Other | | 0.0497 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139333 -389.5915 -389.5915 -12.79136 -86.172894 75.013045 -27.214231 -389.5915 0 139400 -389.5916 -389.5916 0.026304665 0.19252305 -0.28543143 0.17182238 -389.5916 0 139500 -389.5916 -389.5916 0.043084568 -0.41139541 0.28999402 0.25065509 -389.5916 0 139600 -389.5916 -389.5916 0.007089877 -0.02015088 -0.0094576178 0.050878129 -389.5916 0 139700 -389.5916 -389.5916 0.12919102 0.13167076 0.16420528 0.091697031 -389.5916 0 139800 -389.5916 -389.5916 0.00047609655 0.00052746224 0.00076744233 0.00013338508 -389.5916 0 139900 -389.5916 -389.5916 2.3111634e-07 -1.9558123e-06 1.7109654e-06 9.3819596e-07 -389.5916 0 139957 -389.5916 -389.5916 7.0083319e-09 3.461532e-08 3.5400931e-10 -1.3944334e-08 -389.5916 0 Loop time of 0.635389 on 1 procs for 624 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.591504466 -389.591604595 -389.591604595 Force two-norm initial, final = 0.145724 6.48952e-11 Force max component initial, final = 0.103663 4.16456e-11 Final line search alpha, max atom move = 1 4.16456e-11 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55159 | 0.55159 | 0.55159 | 0.0 | 86.81 Neigh | 0.002789 | 0.002789 | 0.002789 | 0.0 | 0.44 Comm | 0.015824 | 0.015824 | 0.015824 | 0.0 | 2.49 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.10 Other | | 0.06436 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139957 -389.59336 -389.59336 31.034059 -37.397446 77.113853 53.385771 -389.59336 0 140000 -389.59338 -389.59338 -0.43531277 -0.49206572 -0.27287818 -0.54099443 -389.59338 0 140100 -389.59338 -389.59338 0.00035398034 -0.015912166 0.029813977 -0.012839869 -389.59338 0 140200 -389.59338 -389.59338 -0.042793208 -0.069546331 -0.034421138 -0.024412155 -389.59338 0 140300 -389.59338 -389.59338 -0.00030673218 -0.00074071873 -0.00010279367 -7.6684148e-05 -389.59338 0 140400 -389.59338 -389.59338 1.048262e-07 -1.7866065e-06 1.3077557e-06 7.9332936e-07 -389.59338 0 140500 -389.59338 -389.59338 -7.1460502e-10 6.4444651e-10 1.4710908e-09 -4.2593524e-09 -389.59338 0 140510 -389.59338 -389.59338 -3.5607868e-09 -2.1430897e-09 -3.1632587e-09 -5.3760119e-09 -389.59338 0 Loop time of 0.476403 on 1 procs for 553 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 = -389.593356571 -389.593383515 -389.593383515 Force two-norm initial, final = 0.121948 1.22654e-11 Force max component initial, final = 0.0927637 6.467e-12 Final line search alpha, max atom move = 1 6.467e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41263 | 0.41263 | 0.41263 | 0.0 | 86.61 Neigh | 0.0032046 | 0.0032046 | 0.0032046 | 0.0 | 0.67 Comm | 0.013976 | 0.013976 | 0.013976 | 0.0 | 2.93 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.12 Other | | 0.04592 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140510 -389.56839 -389.56839 37.2658 8.9033896 25.417993 77.476017 -389.56839 0 140600 -389.56857 -389.56857 -1.5076873 -1.6709777 -2.2531808 -0.59890341 -389.56857 0 140700 -389.56857 -389.56857 -0.07112106 -0.347787 0.097805932 0.036617889 -389.56857 0 140800 -389.56857 -389.56857 -0.073776567 -0.063967351 -0.10753742 -0.049824928 -389.56857 0 140900 -389.56857 -389.56857 5.2618995e-05 0.00016122662 8.6883616e-06 -1.2058001e-05 -389.56857 0 141000 -389.56857 -389.56857 6.5757171e-06 6.2193165e-06 7.4384783e-06 6.0693564e-06 -389.56857 0 141100 -389.56857 -389.56857 1.0578825e-07 8.5071237e-08 1.3616431e-07 9.6129206e-08 -389.56857 0 141190 -389.56857 -389.56857 1.9950566e-08 -2.2660273e-09 1.0165245e-08 5.1952481e-08 -389.56857 0 Loop time of 0.740925 on 1 procs for 680 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 = -389.56839285 -389.568574774 -389.568574774 Force two-norm initial, final = 0.110573 6.77927e-11 Force max component initial, final = 0.093203 6.2497e-11 Final line search alpha, max atom move = 1 6.2497e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61141 | 0.61141 | 0.61141 | 0.0 | 82.52 Neigh | 0.010817 | 0.010817 | 0.010817 | 0.0 | 1.46 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 4.61 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.10 Other | | 0.0837 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141190 -389.54591 -389.54591 93.364092 0.99763224 101.91268 177.18196 -389.54591 0 141200 -389.54629 -389.54629 0.055801643 -4.8090529 3.0938302 1.8826276 -389.54629 0 141300 -389.54636 -389.54636 -0.45952234 -0.29117283 -0.79532703 -0.29206717 -389.54636 0 141400 -389.54636 -389.54636 -0.40053154 -0.79917548 -1.3516649 0.94924571 -389.54636 0 141500 -389.54636 -389.54636 0.30935381 0.2666713 0.22300925 0.43838087 -389.54636 0 141600 -389.54636 -389.54636 0.0040239152 0.0074176352 -0.0064200198 0.01107413 -389.54636 0 141700 -389.54636 -389.54636 2.1888829e-05 0.00033086847 -0.00063865972 0.00037345775 -389.54636 0 141800 -389.54636 -389.54636 -3.6573123e-08 1.7168258e-06 -1.5114602e-05 1.3288056e-05 -389.54636 0 141900 -389.54636 -389.54636 -2.3536349e-07 -2.9605492e-07 -1.9738909e-07 -2.1264645e-07 -389.54636 0 141973 -389.54636 -389.54636 3.1427465e-08 3.0264609e-08 3.2418139e-08 3.1599646e-08 -389.54636 0 Loop time of 0.756431 on 1 procs for 783 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 = -389.54591126 -389.546360857 -389.546360857 Force two-norm initial, final = 0.256358 6.75047e-11 Force max component initial, final = 0.213158 3.90022e-11 Final line search alpha, max atom move = 1 3.90022e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6348 | 0.6348 | 0.6348 | 0.0 | 83.92 Neigh | 0.024871 | 0.024871 | 0.024871 | 0.0 | 3.29 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 2.62 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.07596 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141973 -389.50861 -389.50861 63.582814 -44.575737 90.529477 144.7947 -389.50861 0 142000 -389.50911 -389.50911 -5.8456018 -5.4693045 -1.8788756 -10.188625 -389.50911 0 142100 -389.50912 -389.50912 -0.14904013 -0.4561889 -0.51375864 0.52282714 -389.50912 0 142200 -389.50912 -389.50912 -0.52529851 -1.0787432 -0.37708505 -0.12006728 -389.50912 0 142300 -389.50912 -389.50912 -0.12518128 0.040050064 0.00055091982 -0.41614483 -389.50912 0 142400 -389.50912 -389.50912 -0.11306546 -0.0079982238 -0.16924653 -0.16195162 -389.50912 0 142500 -389.50912 -389.50912 -0.0015154503 0.002476012 -0.001390023 -0.00563234 -389.50912 0 142600 -389.50912 -389.50912 5.264e-05 1.2702548e-05 0.00022362954 -7.8412087e-05 -389.50912 0 142700 -389.50912 -389.50912 -0.00019345016 -0.00020424938 -0.00017378099 -0.00020232012 -389.50912 0 142747 -389.50912 -389.50912 -2.9259418e-08 2.3326984e-09 -5.7351262e-08 -3.2759691e-08 -389.50912 0 Loop time of 0.704325 on 1 procs for 774 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.508612695 -389.509118806 -389.509118806 Force two-norm initial, final = 0.228465 8.8603e-10 Force max component initial, final = 0.174213 1.82795e-10 Final line search alpha, max atom move = 0.5 9.13975e-11 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59722 | 0.59722 | 0.59722 | 0.0 | 84.79 Neigh | 0.013101 | 0.013101 | 0.013101 | 0.0 | 1.86 Comm | 0.031577 | 0.031577 | 0.031577 | 0.0 | 4.48 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.11 Other | | 0.06152 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142747 -389.46271 -389.46271 41.741563 -72.040701 80.860853 116.40454 -389.46271 0 142800 -389.46322 -389.46322 -0.11813573 0.12221572 -0.55907727 0.082454368 -389.46322 0 142900 -389.46322 -389.46322 -0.26168745 -0.22016266 -0.36662875 -0.19827095 -389.46322 0 143000 -389.46322 -389.46322 -1.1895303e-05 3.8740743e-05 -0.00025125992 0.00017683327 -389.46322 0 143100 -389.46322 -389.46322 -7.59206e-08 -5.3467949e-06 1.821574e-06 3.2974591e-06 -389.46322 0 143200 -389.46322 -389.46322 2.1065203e-08 2.0987002e-08 2.141782e-08 2.0790785e-08 -389.46322 0 143294 -389.46322 -389.46322 2.6250712e-09 1.9069498e-09 1.9596813e-09 4.0085826e-09 -389.46322 0 Loop time of 0.468596 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.462711739 -389.463219404 -389.463219404 Force two-norm initial, final = 0.210316 9.05276e-12 Force max component initial, final = 0.140064 4.82307e-12 Final line search alpha, max atom move = 1 4.82307e-12 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39737 | 0.39737 | 0.39737 | 0.0 | 84.80 Neigh | 0.0090885 | 0.0090885 | 0.0090885 | 0.0 | 1.94 Comm | 0.015065 | 0.015065 | 0.015065 | 0.0 | 3.21 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04642 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143294 -389.41482 -389.41482 83.701177 11.061282 77.15855 162.8837 -389.41482 0 143300 -389.41532 -389.41532 14.15522 8.6090844 16.694489 17.162088 -389.41532 0 143400 -389.41544 -389.41544 0.86824219 0.92992931 0.88227631 0.79252094 -389.41544 0 143500 -389.41544 -389.41544 -0.0026499262 -0.0025285064 0.013898902 -0.019320175 -389.41544 0 143600 -389.41544 -389.41544 -0.00029913209 -0.00018757687 -0.00045882246 -0.00025099692 -389.41544 0 143700 -389.41544 -389.41544 1.1593229e-08 3.4437134e-06 -6.1358744e-06 2.7269406e-06 -389.41544 0 143800 -389.41544 -389.41544 -1.5307161e-08 -1.0411096e-08 -1.4394724e-08 -2.1115663e-08 -389.41544 0 143900 -389.41544 -389.41544 -1.9059239e-08 -2.467907e-09 -1.7413316e-08 -3.7296494e-08 -389.41544 0 143904 -389.41544 -389.41544 7.7763242e-10 1.438185e-08 1.5556667e-08 -2.760562e-08 -389.41544 0 Loop time of 0.504288 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.414819727 -389.415443914 -389.415443914 Force two-norm initial, final = 0.235985 4.27725e-11 Force max component initial, final = 0.195998 3.32171e-11 Final line search alpha, max atom move = 1 3.32171e-11 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 84.30 Neigh | 0.013395 | 0.013395 | 0.013395 | 0.0 | 2.66 Comm | 0.015802 | 0.015802 | 0.015802 | 0.0 | 3.13 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.03 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.13 Other | | 0.0492 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143904 -389.37132 -389.37132 167.4456 156.96332 76.363225 269.01027 -389.37132 0 144000 -389.3722 -389.3722 0.12732015 0.00027846986 -0.064503711 0.44618568 -389.3722 0 144100 -389.3722 -389.3722 0.044956175 0.15203204 -0.0074014299 -0.0097620898 -389.3722 0 144200 -389.3722 -389.3722 0.0043734591 0.012437279 -0.0059783851 0.0066614828 -389.3722 0 144300 -389.3722 -389.3722 -0.0052404448 -0.0051920172 -0.0049222604 -0.0056070568 -389.3722 0 144400 -389.3722 -389.3722 -5.1868819e-05 -5.4614852e-05 -5.2982525e-05 -4.8009081e-05 -389.3722 0 144500 -389.3722 -389.3722 -1.0945172e-06 -1.5976228e-06 -1.9903849e-06 3.0445616e-07 -389.3722 0 144600 -389.3722 -389.3722 -1.4320491e-08 -5.360111e-08 -1.4296466e-12 1.0641067e-08 -389.3722 0 144681 -389.3722 -389.3722 2.9314742e-09 -2.4222011e-09 -2.249791e-09 1.3466415e-08 -389.3722 0 Loop time of 0.795974 on 1 procs for 777 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37131544 -389.372197707 -389.372197707 Force two-norm initial, final = 0.397226 1.70979e-11 Force max component initial, final = 0.323734 1.6206e-11 Final line search alpha, max atom move = 1 1.6206e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67307 | 0.67307 | 0.67307 | 0.0 | 84.56 Neigh | 0.019321 | 0.019321 | 0.019321 | 0.0 | 2.43 Comm | 0.036622 | 0.036622 | 0.036622 | 0.0 | 4.60 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.10 Other | | 0.06605 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144681 -389.33557 -389.33557 244.17283 281.81654 73.679481 377.02246 -389.33557 0 144700 -389.33651 -389.33651 -1.9770501 -6.5265313 -3.3494068 3.9447878 -389.33651 0 144800 -389.33673 -389.33673 -1.2828039 -2.8742368 -1.5852144 0.61103954 -389.33673 0 144900 -389.33673 -389.33673 -1.2844637 -1.0138941 -1.1132471 -1.72625 -389.33673 0 145000 -389.33673 -389.33673 -0.61597305 -0.64210296 -1.3630585 0.15724234 -389.33673 0 145100 -389.33673 -389.33673 0.0049493729 0.0070650478 0.0063688281 0.0014142427 -389.33673 0 145200 -389.33673 -389.33673 0.00016849493 0.00080523889 -0.00030552642 5.7723148e-06 -389.33673 0 145300 -389.33673 -389.33673 -1.3593735e-08 2.1959653e-08 1.2161759e-07 -1.8435845e-07 -389.33673 0 145400 -389.33673 -389.33673 2.0778811e-07 3.5216121e-07 2.2209951e-07 4.9103604e-08 -389.33673 0 145500 -389.33673 -389.33673 2.1246451e-09 2.5944063e-09 2.0545677e-09 1.7249612e-09 -389.33673 0 145553 -389.33673 -389.33673 3.3510582e-09 7.5217611e-09 -1.1820985e-09 3.713512e-09 -389.33673 0 Loop time of 0.860331 on 1 procs for 872 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 = -389.335565318 -389.33672907 -389.33672907 Force two-norm initial, final = 0.580639 1.03738e-11 Force max component initial, final = 0.453817 9.05435e-12 Final line search alpha, max atom move = 1 9.05435e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.722 | 0.722 | 0.722 | 0.0 | 83.92 Neigh | 0.021079 | 0.021079 | 0.021079 | 0.0 | 2.45 Comm | 0.039856 | 0.039856 | 0.039856 | 0.0 | 4.63 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.03 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.11 Other | | 0.07627 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145553 -389.30794 -389.30794 257.82843 281.65033 61.069493 430.76547 -389.30794 0 145600 -389.30906 -389.30906 -14.483331 -2.3429918 -28.772081 -12.33492 -389.30906 0 145700 -389.30915 -389.30915 -0.60817246 -0.76199761 -0.38398301 -0.67853675 -389.30915 0 145800 -389.30915 -389.30915 -0.071075711 -0.073522458 -0.043975674 -0.095729002 -389.30915 0 145900 -389.30915 -389.30915 -0.050716536 0.05212254 -0.13514075 -0.069131399 -389.30915 0 146000 -389.30915 -389.30915 -0.0094669743 -0.009933081 -0.0099746152 -0.0084932267 -389.30915 0 146100 -389.30915 -389.30915 -0.00021565319 -0.00017676865 -0.00031113162 -0.00015905931 -389.30915 0 146200 -389.30915 -389.30915 -5.3790876e-06 -4.2097477e-06 -4.7811715e-06 -7.1463435e-06 -389.30915 0 146300 -389.30915 -389.30915 7.6904194e-09 2.4249004e-08 5.3031127e-09 -6.4808586e-09 -389.30915 0 146307 -389.30915 -389.30915 -4.2416282e-08 -3.9020584e-08 -5.1659002e-08 -3.6569261e-08 -389.30915 0 Loop time of 0.922217 on 1 procs for 754 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 = -389.307935248 -389.309149558 -389.309149558 Force two-norm initial, final = 0.629167 1.01928e-10 Force max component initial, final = 0.518668 6.2237e-11 Final line search alpha, max atom move = 1 6.2237e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77909 | 0.77909 | 0.77909 | 0.0 | 84.48 Neigh | 0.035207 | 0.035207 | 0.035207 | 0.0 | 3.82 Comm | 0.038709 | 0.038709 | 0.038709 | 0.0 | 4.20 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.10 Other | | 0.06816 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 74 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 : 146307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146307 -389.28815 -389.28815 212.55239 172.69208 36.964245 428.00085 -389.28815 0 146400 -389.28916 -389.28916 -0.81764651 -0.60599524 -1.0168255 -0.83011879 -389.28916 0 146500 -389.28916 -389.28916 0.097682097 0.094173651 0.43355809 -0.23468545 -389.28916 0 146600 -389.28916 -389.28916 0.014607867 0.17657091 -0.013045974 -0.11970133 -389.28916 0 146700 -389.28916 -389.28916 -0.0031216915 0.00076789838 -0.0074668313 -0.0026661417 -389.28916 0 146800 -389.28916 -389.28916 -7.5820242e-06 -8.119059e-06 -7.7351808e-06 -6.8918329e-06 -389.28916 0 146900 -389.28916 -389.28916 -2.1261768e-07 2.5543496e-07 5.1930379e-07 -1.4125918e-06 -389.28916 0 147000 -389.28916 -389.28916 -4.954969e-08 -7.2931765e-08 -1.2511228e-08 -6.3206077e-08 -389.28916 0 147098 -389.28916 -389.28916 -3.908101e-09 -4.8677516e-09 -3.7860914e-09 -3.07046e-09 -389.28916 0 Loop time of 0.709206 on 1 procs for 791 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 = -389.288150786 -389.289160127 -389.289160127 Force two-norm initial, final = 0.561016 8.66696e-12 Force max component initial, final = 0.515508 5.86406e-12 Final line search alpha, max atom move = 1 5.86406e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5746 | 0.5746 | 0.5746 | 0.0 | 81.02 Neigh | 0.034297 | 0.034297 | 0.034297 | 0.0 | 4.84 Comm | 0.022998 | 0.022998 | 0.022998 | 0.0 | 3.24 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.12 Other | | 0.07633 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147098 -389.27493 -389.27493 134.98354 12.446316 5.5686453 386.93567 -389.27493 0 147100 -389.27504 -389.27504 -8.5955852 -3.9975411 -4.8646554 -16.924559 -389.27504 0 147200 -389.27567 -389.27567 -0.86949197 -1.0045515 2.8107204 -4.4146447 -389.27567 0 147300 -389.27567 -389.27567 -0.60280835 -0.36235351 -0.89142695 -0.55464458 -389.27567 0 147400 -389.27567 -389.27567 -0.37949588 -0.51614253 -0.44306622 -0.17927888 -389.27567 0 147500 -389.27567 -389.27567 -0.0034846352 -0.018838183 0.019988036 -0.011603758 -389.27567 0 147600 -389.27567 -389.27567 5.2320238e-05 -0.00084021436 0.00030586562 0.00069130945 -389.27567 0 147700 -389.27567 -389.27567 1.2431278e-08 4.4071057e-07 2.3450261e-07 -6.3791934e-07 -389.27567 0 147800 -389.27567 -389.27567 -9.3699343e-09 -9.2477062e-09 -7.418186e-09 -1.1443911e-08 -389.27567 0 147832 -389.27567 -389.27567 -1.6207091e-09 -2.5485337e-09 2.1165795e-09 -4.4301731e-09 -389.27567 0 Loop time of 0.945937 on 1 procs for 734 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 = -389.274926656 -389.275672321 -389.275672321 Force two-norm initial, final = 0.468511 9.62923e-12 Force max component initial, final = 0.466172 5.33592e-12 Final line search alpha, max atom move = 1 5.33592e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78919 | 0.78919 | 0.78919 | 0.0 | 83.43 Neigh | 0.026194 | 0.026194 | 0.026194 | 0.0 | 2.77 Comm | 0.03672 | 0.03672 | 0.03672 | 0.0 | 3.88 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.08 Other | | 0.09293 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147832 -389.2678 -389.2678 69.218569 -116.90663 -13.546935 338.10927 -389.2678 0 147900 -389.26839 -389.26839 7.1202093 3.6301848 24.016214 -6.2857708 -389.26839 0 148000 -389.2684 -389.2684 -0.038412866 -0.14016175 0.26195408 -0.23703093 -389.2684 0 148100 -389.2684 -389.2684 0.0050558196 0.001222293 0.0064939803 0.0074511856 -389.2684 0 148200 -389.2684 -389.2684 -4.4896341e-07 -2.6803616e-05 5.9849027e-05 -3.4392301e-05 -389.2684 0 148300 -389.2684 -389.2684 2.7572284e-08 -9.3183978e-08 -3.7775384e-07 5.5365466e-07 -389.2684 0 148400 -389.2684 -389.2684 -9.529749e-09 6.265717e-09 -2.488737e-08 -9.9675936e-09 -389.2684 0 148468 -389.2684 -389.2684 -1.6385192e-08 -1.3914768e-08 -1.3784973e-08 -2.1455836e-08 -389.2684 0 Loop time of 0.643918 on 1 procs for 636 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 = -389.267797069 -389.268395801 -389.268395801 Force two-norm initial, final = 0.43324 3.7706e-11 Force max component initial, final = 0.407419 2.58447e-11 Final line search alpha, max atom move = 1 2.58447e-11 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53495 | 0.53495 | 0.53495 | 0.0 | 83.08 Neigh | 0.032553 | 0.032553 | 0.032553 | 0.0 | 5.06 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.95 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.10 Other | | 0.05666 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148468 -389.26727 -389.26727 37.766619 -151.80586 -19.240464 284.34618 -389.26727 0 148500 -389.2677 -389.2677 4.5371911 9.7994207 -0.88835265 4.7005052 -389.2677 0 148600 -389.26774 -389.26774 -0.91636782 -1.7903075 0.5315976 -1.4903935 -389.26774 0 148700 -389.26774 -389.26774 -1.5691849 -1.8797515 -1.5025 -1.3253034 -389.26774 0 148800 -389.26774 -389.26774 -0.40888655 -0.049386463 -0.51949773 -0.65777545 -389.26774 0 148900 -389.26774 -389.26774 -0.074605259 -0.088496116 -0.075985347 -0.059334313 -389.26774 0 149000 -389.26774 -389.26774 -0.016599597 -0.018216238 -0.01824012 -0.013342434 -389.26774 0 149100 -389.26774 -389.26774 -0.016532442 -0.012881495 -0.01816049 -0.018555341 -389.26774 0 149200 -389.26774 -389.26774 -2.6408843e-05 -3.5899587e-06 -5.5181668e-05 -2.0454902e-05 -389.26774 0 149300 -389.26774 -389.26774 -9.4224399e-08 -8.904753e-08 -1.020199e-07 -9.1605767e-08 -389.26774 0 149342 -389.26774 -389.26774 -5.8551476e-09 -1.3345733e-09 -1.319299e-08 -3.0378794e-09 -389.26774 0 Loop time of 0.971488 on 1 procs for 874 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 = -389.267270511 -389.267738637 -389.267738637 Force two-norm initial, final = 0.391188 3.7448e-11 Force max component initial, final = 0.342669 1.59014e-11 Final line search alpha, max atom move = 1 1.59014e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76896 | 0.76896 | 0.76896 | 0.0 | 79.15 Neigh | 0.075402 | 0.075402 | 0.075402 | 0.0 | 7.76 Comm | 0.023887 | 0.023887 | 0.023887 | 0.0 | 2.46 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.1021 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149342 -389.27401 -389.27401 -0.74330968 -150.53146 -15.451397 163.75293 -389.27401 0 149400 -389.27428 -389.27428 -0.71221924 -0.55722398 3.5427625 -5.1221962 -389.27428 0 149500 -389.27429 -389.27429 2.0755077 1.6537281 2.0571174 2.5156775 -389.27429 0 149600 -389.27429 -389.27429 -0.39992776 -0.52568024 -0.4090143 -0.26508873 -389.27429 0 149700 -389.27429 -389.27429 -0.00037138274 -0.0055645589 -0.0093615408 0.013811951 -389.27429 0 149800 -389.27429 -389.27429 -0.12755894 -0.14046253 -0.11293203 -0.12928226 -389.27429 0 149900 -389.27429 -389.27429 -0.00037848581 0.0016444417 -0.00039267244 -0.0023872267 -389.27429 0 150000 -389.27429 -389.27429 -2.5405249e-06 -1.2665433e-06 -3.1027493e-06 -3.2522821e-06 -389.27429 0 150100 -389.27429 -389.27429 -2.186415e-07 -2.37998e-07 -2.5973021e-07 -1.5819631e-07 -389.27429 0 150172 -389.27429 -389.27429 -8.2409316e-09 -2.7105674e-09 -6.7008193e-09 -1.5311408e-08 -389.27429 0 Loop time of 0.910356 on 1 procs for 830 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 = -389.274012745 -389.274294764 -389.274294764 Force two-norm initial, final = 0.273686 2.33909e-11 Force max component initial, final = 0.197354 1.84482e-11 Final line search alpha, max atom move = 1 1.84482e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72632 | 0.72632 | 0.72632 | 0.0 | 79.78 Neigh | 0.054607 | 0.054607 | 0.054607 | 0.0 | 6.00 Comm | 0.02597 | 0.02597 | 0.02597 | 0.0 | 2.85 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.10 Other | | 0.1024 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 115 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 : 150172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150172 -389.28758 -389.28758 -39.109085 -130.54362 -15.653778 28.870146 -389.28758 0 150200 -389.28794 -389.28794 -0.2434184 0.48322783 -2.4196283 1.2061452 -389.28794 0 150300 -389.28794 -389.28794 -0.0093634997 -0.0095637768 -0.01704207 -0.001484652 -389.28794 0 150400 -389.28794 -389.28794 -0.0003056787 0.0026001172 -0.0015202901 -0.0019968632 -389.28794 0 150500 -389.28794 -389.28794 2.3022036e-06 1.7224483e-06 -4.9619813e-07 5.6803607e-06 -389.28794 0 150600 -389.28794 -389.28794 1.2810666e-07 1.1554653e-07 1.4547955e-07 1.2329389e-07 -389.28794 0 150700 -389.28794 -389.28794 1.1439144e-08 9.2721746e-09 1.7496355e-08 7.5489023e-09 -389.28794 0 150800 -389.28794 -389.28794 -1.677985e-09 3.9772655e-10 4.0228553e-09 -9.4545367e-09 -389.28794 0 150818 -389.28794 -389.28794 -1.6904696e-09 -2.8343683e-09 -1.4674534e-09 -7.6958705e-10 -389.28794 0 Loop time of 0.51181 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 = -389.28757685 -389.287943198 -389.287943198 Force two-norm initial, final = 0.176592 4.58913e-12 Force max component initial, final = 0.157331 3.41639e-12 Final line search alpha, max atom move = 1 3.41639e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4417 | 0.4417 | 0.4417 | 0.0 | 86.30 Neigh | 0.0032458 | 0.0032458 | 0.0032458 | 0.0 | 0.63 Comm | 0.016699 | 0.016699 | 0.016699 | 0.0 | 3.26 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.12 Other | | 0.04939 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150818 -389.30653 -389.30653 -60.997384 -114.77145 -18.479528 -49.741171 -389.30653 0 150900 -389.30696 -389.30696 2.6762603 4.8897151 3.537419 -0.39835331 -389.30696 0 151000 -389.30696 -389.30696 0.67715307 0.77597953 1.5610372 -0.30555756 -389.30696 0 151100 -389.30696 -389.30696 0.098490996 0.7036477 0.20860639 -0.61678111 -389.30696 0 151200 -389.30696 -389.30696 -0.095708557 -0.1667397 -0.059329471 -0.061056497 -389.30696 0 151300 -389.30696 -389.30696 -3.5416606e-05 -3.0003278e-05 6.5439843e-05 -0.00014168638 -389.30696 0 151400 -389.30696 -389.30696 0.00032367705 0.00035820304 0.00028138464 0.00033144347 -389.30696 0 151500 -389.30696 -389.30696 -2.5287367e-07 -4.616235e-07 -8.2133858e-08 -2.1486365e-07 -389.30696 0 151543 -389.30696 -389.30696 2.3000957e-07 1.4459769e-08 1.1236866e-07 5.6320029e-07 -389.30696 0 Loop time of 0.62249 on 1 procs for 725 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 = -389.306525931 -389.306963335 -389.306963335 Force two-norm initial, final = 0.167269 8.20371e-10 Force max component initial, final = 0.138311 6.78675e-10 Final line search alpha, max atom move = 1 6.78675e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51117 | 0.51117 | 0.51117 | 0.0 | 82.12 Neigh | 0.031705 | 0.031705 | 0.031705 | 0.0 | 5.09 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 3.30 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.12 Other | | 0.05823 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 151543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151543 -389.32594 -389.32594 -71.910168 -109.21616 -16.665433 -89.848909 -389.32594 0 151600 -389.32633 -389.32633 0.43914551 2.280928 0.79411731 -1.7576088 -389.32633 0 151700 -389.32634 -389.32634 -0.88232178 -2.6360112 -2.003089 1.9921349 -389.32634 0 151800 -389.32634 -389.32634 0.41166677 -0.0096189125 0.54702362 0.6975956 -389.32634 0 151900 -389.32634 -389.32634 0.66662318 0.81568022 1.4323977 -0.24820837 -389.32634 0 152000 -389.32634 -389.32634 0.005925902 0.012313744 -0.0020504925 0.0075144543 -389.32634 0 152100 -389.32634 -389.32634 0.010397799 0.011320354 0.012350375 0.0075226682 -389.32634 0 152115 -389.32634 -389.32634 -0.0047786426 -0.0036403333 -0.0065268172 -0.0041687773 -389.32634 0 Loop time of 0.603244 on 1 procs for 572 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 = -389.325941053 -389.326339124 -389.326339124 Force two-norm initial, final = 0.181605 2.16067e-05 Force max component initial, final = 0.131599 7.86255e-06 Final line search alpha, max atom move = 1 7.86255e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 83.99 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 2.50 Comm | 0.016137 | 0.016137 | 0.016137 | 0.0 | 2.68 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.06464 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152115 -389.34027 -389.34027 -44.052833 -40.420277 -21.594023 -70.1442 -389.34027 0 152200 -389.34043 -389.34043 4.9225139 3.0718939 1.9578317 9.7378159 -389.34043 0 152300 -389.34043 -389.34043 -1.0972011 -0.86474422 -0.87782347 -1.5490355 -389.34043 0 152400 -389.34043 -389.34043 -0.17066206 -0.26908592 -0.22007442 -0.022825856 -389.34043 0 152500 -389.34043 -389.34043 -0.043756337 -0.12071079 -0.044846318 0.034288102 -389.34043 0 152600 -389.34043 -389.34043 -0.01138266 -0.0028908541 0.0053542229 -0.03661135 -389.34043 0 152700 -389.34043 -389.34043 0.0005103631 0.00076787155 0.00087660497 -0.00011338723 -389.34043 0 152800 -389.34043 -389.34043 0.00088982506 0.00064965303 0.00085277808 0.0011670441 -389.34043 0 152900 -389.34043 -389.34043 -1.4959655e-05 -1.4828194e-05 -1.5444934e-05 -1.4605837e-05 -389.34043 0 152982 -389.34043 -389.34043 3.6741288e-09 5.3996386e-09 2.1570618e-09 3.465686e-09 -389.34043 0 Loop time of 1.36999 on 1 procs for 867 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 = -389.34027163 -389.340433324 -389.340433324 Force two-norm initial, final = 0.106942 1.24918e-11 Force max component initial, final = 0.0845065 6.5046e-12 Final line search alpha, max atom move = 1 6.5046e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1428 | 1.1428 | 1.1428 | 0.0 | 83.41 Neigh | 0.039016 | 0.039016 | 0.039016 | 0.0 | 2.85 Comm | 0.037765 | 0.037765 | 0.037765 | 0.0 | 2.76 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.07 Other | | 0.1493 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152982 -389.34532 -389.34532 1.5143953 50.385252 -27.761729 -18.080337 -389.34532 0 153000 -389.34532 -389.34532 0.055083247 0.3888533 0.25216231 -0.47576588 -389.34532 0 153100 -389.34532 -389.34532 0.16971508 0.20151092 0.16636171 0.1412726 -389.34532 0 153200 -389.34532 -389.34532 0.1623973 0.20175985 0.11563612 0.16979593 -389.34532 0 153300 -389.34532 -389.34532 0.42058591 0.32810551 0.69037406 0.24327816 -389.34532 0 153400 -389.34532 -389.34532 -0.063765733 -0.067621088 -0.074897364 -0.048778747 -389.34532 0 153500 -389.34532 -389.34532 -0.00046635639 -0.00037353388 -0.0018175068 0.00079197154 -389.34532 0 153582 -389.34532 -389.34532 -0.001328521 -0.0012218326 -0.0019469311 -0.00081679923 -389.34532 0 Loop time of 0.558646 on 1 procs for 600 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 = -389.345315868 -389.345323242 -389.345323242 Force two-norm initial, final = 0.0727212 3.60105e-06 Force max component initial, final = 0.0606956 2.34543e-06 Final line search alpha, max atom move = 1 2.34543e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47811 | 0.47811 | 0.47811 | 0.0 | 85.58 Neigh | 0.0021832 | 0.0021832 | 0.0021832 | 0.0 | 0.39 Comm | 0.028476 | 0.028476 | 0.028476 | 0.0 | 5.10 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.11 Other | | 0.04913 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153582 -389.33825 -389.33825 45.068752 121.75744 -26.113128 39.561942 -389.33825 0 153600 -389.33836 -389.33836 1.8681097 1.9440051 1.6535854 2.0067386 -389.33836 0 153700 -389.33837 -389.33837 -0.88593533 -3.0427823 0.74292189 -0.35794555 -389.33837 0 153800 -389.33837 -389.33837 -0.38810384 -0.27331365 -0.62220626 -0.2687916 -389.33837 0 153900 -389.33837 -389.33837 -0.44618574 -0.62127382 -0.25560265 -0.46168074 -389.33837 0 154000 -389.33837 -389.33837 -0.06459848 0.023378178 -0.22693999 0.009766372 -389.33837 0 154100 -389.33837 -389.33837 -6.8418515e-06 8.2045148e-05 -2.6707938e-05 -7.5862764e-05 -389.33837 0 154200 -389.33837 -389.33837 8.087255e-05 6.8633328e-05 8.7395126e-05 8.6589198e-05 -389.33837 0 154238 -389.33837 -389.33837 -6.8954241e-08 3.7602087e-06 -1.2812857e-06 -2.6857857e-06 -389.33837 0 Loop time of 0.68408 on 1 procs for 656 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 = -389.338249562 -389.338368168 -389.338368168 Force two-norm initial, final = 0.160698 8.10739e-09 Force max component initial, final = 0.146672 4.52945e-09 Final line search alpha, max atom move = 1 4.52945e-09 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58233 | 0.58233 | 0.58233 | 0.0 | 85.13 Neigh | 0.0034659 | 0.0034659 | 0.0034659 | 0.0 | 0.51 Comm | 0.016871 | 0.016871 | 0.016871 | 0.0 | 2.47 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.10 Other | | 0.0806 | | | 11.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154238 -389.31703 -389.31703 73.590488 158.65414 -16.532705 78.650025 -389.31703 0 154300 -389.31749 -389.31749 1.2452299 2.7941803 0.32558755 0.61592196 -389.31749 0 154400 -389.3175 -389.3175 -0.071017089 -2.0201739 1.4863731 0.32074959 -389.3175 0 154500 -389.3175 -389.3175 0.021468697 0.14707148 -0.0829574 0.00029201127 -389.3175 0 154600 -389.3175 -389.3175 -0.00071032837 -0.0065420139 0.0018010878 0.0026099409 -389.3175 0 154700 -389.3175 -389.3175 -2.8316279e-05 -9.927343e-05 -6.8676885e-05 8.3001476e-05 -389.3175 0 154800 -389.3175 -389.3175 1.70225e-06 -1.8010773e-05 3.956093e-06 1.916143e-05 -389.3175 0 154900 -389.3175 -389.3175 7.9923381e-07 8.7651144e-07 6.8765067e-07 8.3353932e-07 -389.3175 0 154989 -389.3175 -389.3175 5.4965954e-09 5.3114722e-09 5.7448262e-09 5.4334877e-09 -389.3175 0 Loop time of 0.750583 on 1 procs for 751 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 = -389.317026045 -389.317495617 -389.317495617 Force two-norm initial, final = 0.224646 1.16646e-11 Force max component initial, final = 0.191136 6.92266e-12 Final line search alpha, max atom move = 1 6.92266e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60576 | 0.60576 | 0.60576 | 0.0 | 80.71 Neigh | 0.0096879 | 0.0096879 | 0.0096879 | 0.0 | 1.29 Comm | 0.02021 | 0.02021 | 0.02021 | 0.0 | 2.69 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.10 Other | | 0.114 | | | 15.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 154989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154989 -389.27975 -389.27975 102.78271 168.08389 9.0477026 131.21653 -389.27975 0 155000 -389.2808 -389.2808 34.925836 98.838933 -13.104943 19.043519 -389.2808 0 155100 -389.28095 -389.28095 0.046820307 -0.0068992217 -0.022957519 0.17031766 -389.28095 0 155200 -389.28095 -389.28095 -0.13217702 -0.14125858 -0.13847318 -0.11679929 -389.28095 0 155300 -389.28095 -389.28095 -0.0070344563 -0.0080236917 -0.0054171819 -0.0076624952 -389.28095 0 155400 -389.28095 -389.28095 0.00024411007 0.00024886658 0.00030284093 0.0001806227 -389.28095 0 155456 -389.28095 -389.28095 -2.9912503e-05 -3.085632e-05 -3.0130255e-05 -2.8750935e-05 -389.28095 0 Loop time of 0.513794 on 1 procs for 467 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 = -389.279749034 -389.280946447 -389.280946447 Force two-norm initial, final = 0.282003 6.25663e-08 Force max component initial, final = 0.202527 3.71838e-08 Final line search alpha, max atom move = 1 3.71838e-08 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44664 | 0.44664 | 0.44664 | 0.0 | 86.93 Neigh | 0.014423 | 0.014423 | 0.014423 | 0.0 | 2.81 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 2.49 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.09 Other | | 0.03937 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155456 -389.22561 -389.22561 111.12835 132.43384 34.198504 166.75271 -389.22561 0 155500 -389.22764 -389.22764 -21.874059 -21.228165 -27.127859 -17.266152 -389.22764 0 155600 -389.22769 -389.22769 -1.1115398 -1.0745344 -0.95676794 -1.303317 -389.22769 0 155700 -389.22769 -389.22769 -0.039944574 -0.018455958 -0.049941082 -0.051436684 -389.22769 0 155800 -389.22769 -389.22769 -0.00048376253 -0.00047551248 -0.00042439971 -0.00055137539 -389.22769 0 155900 -389.22769 -389.22769 -8.5385897e-07 -2.1066949e-06 -6.7420159e-07 2.1931959e-07 -389.22769 0 156000 -389.22769 -389.22769 -2.1779323e-08 -2.1508141e-08 -2.0422395e-08 -2.3407433e-08 -389.22769 0 156082 -389.22769 -389.22769 -3.8574771e-09 -6.953611e-09 -1.4177198e-09 -3.2011005e-09 -389.22769 0 Loop time of 0.711857 on 1 procs for 626 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 = -389.225609759 -389.227687498 -389.227687498 Force two-norm initial, final = 0.306924 1.02274e-11 Force max component initial, final = 0.200964 8.38184e-12 Final line search alpha, max atom move = 1 8.38184e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57922 | 0.57922 | 0.57922 | 0.0 | 81.37 Neigh | 0.055295 | 0.055295 | 0.055295 | 0.0 | 7.77 Comm | 0.020421 | 0.020421 | 0.020421 | 0.0 | 2.87 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.10 Other | | 0.05613 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 114 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 : 156082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156082 -389.15454 -389.15454 86.906074 46.602463 42.066965 172.0488 -389.15454 0 156100 -389.15715 -389.15715 -7.79076 -13.769776 -2.9836285 -6.6188757 -389.15715 0 156200 -389.15722 -389.15722 3.9398855 4.0657246 1.8964787 5.8574534 -389.15722 0 156300 -389.15722 -389.15722 0.16265672 0.20976396 0.79601831 -0.51781212 -389.15722 0 156400 -389.15722 -389.15722 -0.43973356 -0.52401461 -0.47896236 -0.31622373 -389.15722 0 156500 -389.15722 -389.15722 -0.04811616 -0.020967506 -0.051062565 -0.07231841 -389.15722 0 156600 -389.15722 -389.15722 -7.7195943e-05 0.00020895398 -0.00060666643 0.00016612462 -389.15722 0 156700 -389.15722 -389.15722 -4.2245265e-07 7.3616503e-07 -1.3876198e-07 -1.864761e-06 -389.15722 0 156800 -389.15722 -389.15722 1.9500036e-09 -2.1096471e-08 1.9540491e-08 7.4059908e-09 -389.15722 0 156900 -389.15722 -389.15722 3.7685701e-08 1.3949446e-08 4.8462014e-08 5.0645645e-08 -389.15722 0 157000 -389.15722 -389.15722 -7.2214132e-09 -8.4603467e-09 -5.1648722e-09 -8.0390209e-09 -389.15722 0 157099 -389.15722 -389.15722 7.6430642e-10 1.3483427e-09 3.0788016e-10 6.3669643e-10 -389.15722 0 Loop time of 0.982018 on 1 procs for 1017 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.154542735 -389.157219391 -389.157219391 Force two-norm initial, final = 0.293158 2.16816e-12 Force max component initial, final = 0.207387 1.62571e-12 Final line search alpha, max atom move = 1 1.62571e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85105 | 0.85105 | 0.85105 | 0.0 | 86.66 Neigh | 0.015861 | 0.015861 | 0.015861 | 0.0 | 1.62 Comm | 0.027099 | 0.027099 | 0.027099 | 0.0 | 2.76 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.03 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.11 Other | | 0.08667 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157099 -389.06825 -389.06825 73.209685 -40.034684 40.898051 218.76569 -389.06825 0 157100 -389.06832 -389.06832 -171.52899 -188.44363 -170.3218 -155.82153 -389.06832 0 157200 -389.07163 -389.07163 1.1089328 -0.42918541 1.6731847 2.082799 -389.07163 0 157300 -389.07163 -389.07163 0.15246885 0.15888949 0.15991818 0.13859888 -389.07163 0 157400 -389.07163 -389.07163 -0.010534119 -0.0010645348 -0.012433023 -0.018104798 -389.07163 0 157500 -389.07163 -389.07163 -1.712109e-05 0.00011020293 0.00031458216 -0.00047614836 -389.07163 0 157600 -389.07163 -389.07163 -4.4275529e-08 -1.1734098e-07 -7.0485491e-08 5.4999883e-08 -389.07163 0 157622 -389.07163 -389.07163 2.3682255e-09 2.4567909e-09 2.162596e-09 2.4852895e-09 -389.07163 0 Loop time of 0.63899 on 1 procs for 523 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 = -389.068253412 -389.071628124 -389.071628124 Force two-norm initial, final = 0.347314 1.40184e-11 Force max component initial, final = 0.26374 3.15983e-12 Final line search alpha, max atom move = 1 3.15983e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53152 | 0.53152 | 0.53152 | 0.0 | 83.18 Neigh | 0.02404 | 0.02404 | 0.02404 | 0.0 | 3.76 Comm | 0.014672 | 0.014672 | 0.014672 | 0.0 | 2.30 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.09 Other | | 0.06808 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 51 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157622 -388.97327 -388.97327 108.52773 -42.578484 35.248333 332.91333 -388.97327 0 157700 -388.97761 -388.97761 -5.7560955 -23.931705 6.3190859 0.34433228 -388.97761 0 157800 -388.97766 -388.97766 -0.065020916 -1.3196672 1.9700619 -0.84545743 -388.97766 0 157900 -388.97766 -388.97766 0.28176558 0.39380412 0.37942929 0.072063334 -388.97766 0 158000 -388.97766 -388.97766 -0.021521167 0.027690332 0.33725121 -0.42950505 -388.97766 0 158100 -388.97766 -388.97766 -0.00035260239 -0.010496911 0.0088652432 0.00057386044 -388.97766 0 158200 -388.97766 -388.97766 -0.00014290633 0.00012747677 -0.0005125331 -4.3662661e-05 -388.97766 0 158300 -388.97766 -388.97766 -2.385655e-06 -3.5015089e-06 -3.638624e-06 -1.6832199e-08 -388.97766 0 158400 -388.97766 -388.97766 2.6891332e-08 2.8220181e-09 5.1138718e-08 2.6713259e-08 -388.97766 0 158459 -388.97766 -388.97766 -7.7627944e-10 -1.9285586e-09 3.7183895e-10 -7.721187e-10 -388.97766 0 Loop time of 0.761776 on 1 procs for 837 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 = -388.973273815 -388.977660387 -388.977660387 Force two-norm initial, final = 0.470011 3.00996e-12 Force max component initial, final = 0.401421 2.32658e-12 Final line search alpha, max atom move = 1 2.32658e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61168 | 0.61168 | 0.61168 | 0.0 | 80.30 Neigh | 0.062636 | 0.062636 | 0.062636 | 0.0 | 8.22 Comm | 0.022824 | 0.022824 | 0.022824 | 0.0 | 3.00 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007925 | 0.0007925 | 0.0007925 | 0.0 | 0.10 Other | | 0.06369 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 109 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 : 158459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158459 -388.87813 -388.87813 135.99547 -26.024155 16.435307 417.57524 -388.87813 0 158500 -388.88279 -388.88279 46.193301 76.966136 54.311807 7.30196 -388.88279 0 158600 -388.88295 -388.88295 0.008400418 -0.17128264 0.28663638 -0.090152492 -388.88295 0 158700 -388.88295 -388.88295 0.056962141 0.022073177 0.02155511 0.12725814 -388.88295 0 158800 -388.88295 -388.88295 0.0062360821 0.00090922905 0.01574824 0.0020507777 -388.88295 0 158900 -388.88295 -388.88295 -0.00033271643 -0.00099040624 0.00039275398 -0.00040049703 -388.88295 0 159000 -388.88295 -388.88295 5.2030002e-10 -1.2681291e-06 1.0080656e-07 1.1688834e-06 -388.88295 0 159100 -388.88295 -388.88295 7.7657148e-09 -4.448826e-09 -9.4258789e-09 3.7171849e-08 -388.88295 0 159154 -388.88295 -388.88295 -1.8918784e-09 -1.9120039e-09 -1.5191068e-09 -2.2445246e-09 -388.88295 0 Loop time of 0.588302 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.878134032 -388.882953202 -388.882953202 Force two-norm initial, final = 0.555546 5.67418e-12 Force max component initial, final = 0.503637 2.70678e-12 Final line search alpha, max atom move = 1 2.70678e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48962 | 0.48962 | 0.48962 | 0.0 | 83.23 Neigh | 0.024826 | 0.024826 | 0.024826 | 0.0 | 4.22 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 3.11 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.12 Other | | 0.05473 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 159154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159154 -388.78921 -388.78921 157.91799 -5.5852775 7.2142451 472.12501 -388.78921 0 159200 -388.79428 -388.79428 -4.4475711 34.377389 -4.7551439 -42.964959 -388.79428 0 159300 -388.79454 -388.79454 0.66919422 4.0123956 -1.2173385 -0.78747448 -388.79454 0 159400 -388.79454 -388.79454 0.1204245 0.30304439 -0.23832773 0.29655683 -388.79454 0 159500 -388.79454 -388.79454 0.066882487 0.030379367 0.12521476 0.045053336 -388.79454 0 159600 -388.79454 -388.79454 -0.00076058042 0.0073649192 0.0072407089 -0.016887369 -388.79454 0 159700 -388.79454 -388.79454 1.9818501e-05 2.2636476e-05 1.8834161e-05 1.7984865e-05 -388.79454 0 159800 -388.79454 -388.79454 -2.2217801e-07 -1.4970402e-07 -6.0309582e-07 8.6265812e-08 -388.79454 0 159900 -388.79454 -388.79454 1.0146312e-08 1.0639055e-08 1.0391437e-08 9.4084423e-09 -388.79454 0 159968 -388.79454 -388.79454 1.6415837e-09 1.903708e-09 2.2355077e-09 7.8553527e-10 -388.79454 0 Loop time of 1.26909 on 1 procs for 814 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 = -388.789206718 -388.794544942 -388.794544942 Force two-norm initial, final = 0.612486 3.96087e-12 Force max component initial, final = 0.569635 2.69844e-12 Final line search alpha, max atom move = 1 2.69844e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99378 | 0.99378 | 0.99378 | 0.0 | 78.31 Neigh | 0.057885 | 0.057885 | 0.057885 | 0.0 | 4.56 Comm | 0.067723 | 0.067723 | 0.067723 | 0.0 | 5.34 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.013026 | 0.013026 | 0.013026 | 0.0 | 1.03 Other | | 0.1365 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 159968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159968 -388.7131 -388.7131 189.36888 55.891455 22.754914 489.46026 -388.7131 0 160000 -388.71846 -388.71846 57.423856 46.645531 70.297799 55.328237 -388.71846 0 160100 -388.71913 -388.71913 -2.1391858 -2.6699813 -1.8413015 -1.9062745 -388.71913 0 160200 -388.71914 -388.71914 -3.4742455 -3.740315 -3.6077857 -3.0746359 -388.71914 0 160300 -388.71914 -388.71914 -1.2632646 -1.3898086 -0.82551988 -1.5744654 -388.71914 0 160400 -388.71914 -388.71914 -0.32394266 -0.039138431 -0.78027427 -0.15241526 -388.71914 0 160500 -388.71914 -388.71914 -0.038648117 -0.054955086 0.016355013 -0.077344278 -388.71914 0 160600 -388.71914 -388.71914 -0.016798759 -0.026464681 0.025109085 -0.04904068 -388.71914 0 160700 -388.71914 -388.71914 0.023401028 -0.0025805148 0.070417158 0.0023664398 -388.71914 0 160775 -388.71914 -388.71914 -0.0015778048 -0.0022966871 -0.00076077707 -0.0016759501 -388.71914 0 Loop time of 1.4086 on 1 procs for 807 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 = -388.713104635 -388.719139669 -388.719139669 Force two-norm initial, final = 0.633507 3.78654e-06 Force max component initial, final = 0.59083 2.77435e-06 Final line search alpha, max atom move = 1 2.77435e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2026 | 1.2026 | 1.2026 | 0.0 | 85.38 Neigh | 0.039815 | 0.039815 | 0.039815 | 0.0 | 2.83 Comm | 0.037956 | 0.037956 | 0.037956 | 0.0 | 2.69 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.06 Other | | 0.1272 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160775 -388.65636 -388.65636 243.0142 182.7976 49.117407 497.12758 -388.65636 0 160800 -388.66251 -388.66251 -124.98314 -107.39131 -128.35217 -139.20594 -388.66251 0 160900 -388.66371 -388.66371 0.28204273 -2.9664581 4.399202 -0.58661565 -388.66371 0 161000 -388.66372 -388.66372 -0.01113506 -1.1705704 1.2545963 -0.11743107 -388.66372 0 161100 -388.66372 -388.66372 -0.83034985 -1.3249473 -0.93371984 -0.23238236 -388.66372 0 161200 -388.66372 -388.66372 -0.04549936 -0.047541816 -0.046931447 -0.042024816 -388.66372 0 161300 -388.66372 -388.66372 -0.013521031 -0.011913885 -0.014545058 -0.014104148 -388.66372 0 161400 -388.66372 -388.66372 -0.00036681415 -0.00037322506 -0.00033394868 -0.00039326871 -388.66372 0 161500 -388.66372 -388.66372 -2.6740072e-08 -7.5816485e-08 2.5717718e-08 -3.012145e-08 -388.66372 0 161600 -388.66372 -388.66372 3.5092722e-09 2.4768807e-08 5.5227875e-09 -1.9763778e-08 -388.66372 0 161630 -388.66372 -388.66372 -6.1045095e-09 1.6235367e-08 -6.9622646e-09 -2.7586631e-08 -388.66372 0 Loop time of 1.06186 on 1 procs for 855 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 = -388.656358945 -388.66371757 -388.66371757 Force two-norm initial, final = 0.674744 3.97453e-11 Force max component initial, final = 0.600478 3.3321e-11 Final line search alpha, max atom move = 1 3.3321e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89851 | 0.89851 | 0.89851 | 0.0 | 84.62 Neigh | 0.043631 | 0.043631 | 0.043631 | 0.0 | 4.11 Comm | 0.038634 | 0.038634 | 0.038634 | 0.0 | 3.64 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.10 Other | | 0.07988 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 89 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 : 161630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161630 -388.62353 -388.62353 247.26033 264.43698 53.253785 424.09023 -388.62353 0 161700 -388.63049 -388.63049 43.832703 92.769647 99.218056 -60.489594 -388.63049 0 161800 -388.63107 -388.63107 3.4245381 7.4279719 -2.9934303 5.8390726 -388.63107 0 161900 -388.63109 -388.63109 1.0981843 0.74471251 1.5153724 1.034468 -388.63109 0 162000 -388.63109 -388.63109 -0.73673778 0.53035527 0.67308716 -3.4136558 -388.63109 0 162100 -388.63109 -388.63109 -0.14043532 -0.16862695 -0.14123231 -0.1114467 -388.63109 0 162200 -388.63109 -388.63109 -0.053547296 -0.068451652 -0.058093269 -0.034096968 -388.63109 0 162300 -388.63109 -388.63109 -0.0097713852 -0.03550859 -0.0036775364 0.0098719707 -388.63109 0 162400 -388.63109 -388.63109 1.8333655e-06 1.1904194e-05 4.1944007e-06 -1.0598499e-05 -388.63109 0 162500 -388.63109 -388.63109 2.4165819e-07 2.7954224e-07 2.9669013e-07 1.487422e-07 -388.63109 0 162600 -388.63109 -388.63109 -1.0359697e-08 -8.7012607e-09 -2.722993e-08 4.8521011e-09 -388.63109 0 162625 -388.63109 -388.63109 3.4762076e-09 3.2335231e-09 3.2018756e-09 3.9932242e-09 -388.63109 0 Loop time of 1.16956 on 1 procs for 995 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 = -388.62352949 -388.631090223 -388.631090223 Force two-norm initial, final = 0.631191 7.84198e-12 Force max component initial, final = 0.512746 4.828e-12 Final line search alpha, max atom move = 1 4.828e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91988 | 0.91988 | 0.91988 | 0.0 | 78.65 Neigh | 0.083682 | 0.083682 | 0.083682 | 0.0 | 7.15 Comm | 0.049658 | 0.049658 | 0.049658 | 0.0 | 4.25 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.10 Other | | 0.1149 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 161 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 : 162625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162625 -388.6126 -388.6126 224.68798 316.22665 43.121993 314.7153 -388.6126 0 162700 -388.61647 -388.61647 70.233024 101.11885 74.922634 34.657591 -388.61647 0 162800 -388.61673 -388.61673 0.54828097 -4.9200678 -1.8944527 8.4593634 -388.61673 0 162900 -388.61678 -388.61678 -1.9623146 -3.2755199 -2.8104776 0.19905379 -388.61678 0 163000 -388.61678 -388.61678 -2.6036628 -2.6352652 -2.6769232 -2.4988 -388.61678 0 163100 -388.61678 -388.61678 -0.23519123 -1.1716448 -0.2368646 0.70293573 -388.61678 0 163200 -388.61678 -388.61678 -0.045684224 -0.065332758 0.0016983283 -0.073418242 -388.61678 0 163300 -388.61678 -388.61678 -0.022310455 0.0014676445 -0.16092565 0.092526636 -388.61678 0 163400 -388.61678 -388.61678 -0.00021993296 0.0002648656 5.3476943e-06 -0.00093001219 -388.61678 0 163407 -388.61678 -388.61678 0.031685831 0.030665328 0.034705984 0.02968618 -388.61678 0 Loop time of 1.20586 on 1 procs for 782 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 = -388.612599829 -388.616781278 -388.616781278 Force two-norm initial, final = 0.556947 6.67815e-05 Force max component initial, final = 0.382779 4.20549e-05 Final line search alpha, max atom move = 1 4.20549e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80554 | 0.80554 | 0.80554 | 0.0 | 66.80 Neigh | 0.24292 | 0.24292 | 0.24292 | 0.0 | 20.15 Comm | 0.050798 | 0.050798 | 0.050798 | 0.0 | 4.21 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.08 Other | | 0.1055 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 368 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163407 -388.6096 -388.6096 165.28496 282.54865 22.259811 191.04641 -388.6096 0 163500 -388.61119 -388.61119 -9.8836204 -10.853941 2.8044303 -21.60135 -388.61119 0 163600 -388.6112 -388.6112 -2.2950825 -2.1935976 -0.049462826 -4.6421871 -388.6112 0 163700 -388.6112 -388.6112 -0.91990923 -0.71852489 -0.58112847 -1.4600743 -388.6112 0 163800 -388.6112 -388.6112 -1.7456498 -1.7416786 -2.0572373 -1.4380336 -388.6112 0 163900 -388.6112 -388.6112 0.0037705542 0.025648582 -0.0049694143 -0.0093675049 -388.6112 0 163902 -388.6112 -388.6112 -0.0063065872 -0.0063644944 -0.0054039282 -0.0071513389 -388.6112 0 Loop time of 0.63825 on 1 procs for 495 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 = -388.609603108 -388.611201462 -388.611201462 Force two-norm initial, final = 0.420967 1.39779e-05 Force max component initial, final = 0.342311 8.66465e-06 Final line search alpha, max atom move = 1 8.66465e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47555 | 0.47555 | 0.47555 | 0.0 | 74.51 Neigh | 0.043526 | 0.043526 | 0.043526 | 0.0 | 6.82 Comm | 0.033087 | 0.033087 | 0.033087 | 0.0 | 5.18 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.09 Other | | 0.0854 | | | 13.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 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 : 163902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163902 -388.60937 -388.60937 87.205121 167.01912 4.6781867 89.918056 -388.60937 0 164000 -388.60973 -388.60973 -17.447121 -16.28748 -14.106475 -21.947408 -388.60973 0 164100 -388.60974 -388.60974 -0.73571666 -1.1489062 -0.2774007 -0.7808431 -388.60974 0 164200 -388.60974 -388.60974 -0.22101517 -0.63940304 0.24321777 -0.26686024 -388.60974 0 164300 -388.60974 -388.60974 -0.039191281 -0.0160877 -0.042410828 -0.059075313 -388.60974 0 164400 -388.60974 -388.60974 -0.0011084945 -0.0011517022 -0.00069174778 -0.0014820334 -388.60974 0 164500 -388.60974 -388.60974 -1.5115525e-07 7.1105143e-07 -1.2021753e-06 3.7658111e-08 -388.60974 0 164600 -388.60974 -388.60974 -1.3349452e-07 -1.6474162e-07 -3.9730284e-07 1.6156089e-07 -388.60974 0 164700 -388.60974 -388.60974 2.8059335e-09 -7.7847353e-09 -1.2552339e-08 2.8754875e-08 -388.60974 0 164705 -388.60974 -388.60974 6.8052606e-10 5.0991872e-08 5.6170412e-09 -5.4567335e-08 -388.60974 0 Loop time of 0.759727 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609369202 -388.609741038 -388.609741038 Force two-norm initial, final = 0.232767 9.16793e-11 Force max component initial, final = 0.202463 6.61507e-11 Final line search alpha, max atom move = 1 6.61507e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63803 | 0.63803 | 0.63803 | 0.0 | 83.98 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 2.63 Comm | 0.023693 | 0.023693 | 0.023693 | 0.0 | 3.12 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.12 Other | | 0.07695 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 164705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164705 -388.60985 -388.60985 -12.857294 -7.0237318 -11.047393 -20.500757 -388.60985 0 164800 -388.60986 -388.60986 -0.076187562 -0.21873252 -0.64952569 0.63969552 -388.60986 0 164900 -388.60986 -388.60986 -0.0075442721 -0.0072300636 0.011311971 -0.026714723 -388.60986 0 165000 -388.60986 -388.60986 -0.011330655 -0.020379536 -0.011765938 -0.0018464912 -388.60986 0 165100 -388.60986 -388.60986 5.1004923e-06 0.0011982642 -0.00096680392 -0.00021615877 -388.60986 0 165193 -388.60986 -388.60986 -6.6709184e-08 -1.3940739e-08 1.1772846e-08 -1.9795966e-07 -388.60986 0 Loop time of 0.645305 on 1 procs for 488 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.609851433 -388.609860028 -388.609860028 Force two-norm initial, final = 0.0297181 6.87777e-10 Force max component initial, final = 0.0248585 2.4004e-10 Final line search alpha, max atom move = 0.5 1.2002e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54751 | 0.54751 | 0.54751 | 0.0 | 84.85 Neigh | 0.0043867 | 0.0043867 | 0.0043867 | 0.0 | 0.68 Comm | 0.014292 | 0.014292 | 0.014292 | 0.0 | 2.21 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.09 Other | | 0.07849 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165193 -388.61146 -388.61146 -109.17886 -175.47623 -26.484189 -125.57617 -388.61146 0 165200 -388.61177 -388.61177 0.9573351 -74.762145 34.068128 43.566023 -388.61177 0 165300 -388.61205 -388.61205 13.975995 15.168684 14.372837 12.386465 -388.61205 0 165400 -388.61209 -388.61209 -1.921282 0.83345882 0.92642703 -7.5237318 -388.61209 0 165500 -388.6121 -388.6121 -1.308131 -2.679177 -2.2307949 0.98557898 -388.6121 0 165600 -388.6121 -388.6121 0.12410937 0.51305315 0.10717688 -0.24790191 -388.6121 0 165700 -388.6121 -388.6121 0.040867662 0.050745585 -0.0170386 0.088896003 -388.6121 0 165800 -388.6121 -388.6121 0.00039950508 0.00044679452 0.00057451083 0.0001772099 -388.6121 0 165900 -388.6121 -388.6121 1.0145683e-06 1.1000936e-06 1.0777825e-06 8.6582886e-07 -388.6121 0 166000 -388.6121 -388.6121 1.6606593e-07 2.4239668e-07 -9.5567423e-07 1.2114753e-06 -388.6121 0 166077 -388.6121 -388.6121 3.1228453e-08 4.5136118e-08 2.2217262e-08 2.6331979e-08 -388.6121 0 Loop time of 1.44427 on 1 procs for 884 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 = -388.611457311 -388.612096859 -388.612096859 Force two-norm initial, final = 0.266697 7.21609e-11 Force max component initial, final = 0.212766 5.47133e-11 Final line search alpha, max atom move = 1 5.47133e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 73.39 Neigh | 0.23234 | 0.23234 | 0.23234 | 0.0 | 16.09 Comm | 0.047976 | 0.047976 | 0.047976 | 0.0 | 3.32 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.06 Other | | 0.103 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 298 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166077 -388.6175 -388.6175 -170.18061 -266.31983 -45.422913 -198.79907 -388.6175 0 166100 -388.61888 -388.61888 70.12816 97.591269 39.016949 73.776262 -388.61888 0 166200 -388.61934 -388.61934 -7.3986101 -11.480773 -12.368653 1.6535954 -388.61934 0 166300 -388.61936 -388.61936 -6.5336566 -4.9724392 -4.8644444 -9.7640862 -388.61936 0 166400 -388.61936 -388.61936 -0.043129649 0.75429676 0.73208323 -1.6157689 -388.61936 0 166500 -388.61936 -388.61936 -0.96345193 -1.0327624 0.4271091 -2.2847024 -388.61936 0 166600 -388.61936 -388.61936 -0.12973986 -0.1143976 -0.048880155 -0.22594181 -388.61936 0 166700 -388.61936 -388.61936 -0.060508172 -0.05397955 -0.04691291 -0.080632056 -388.61936 0 166800 -388.61936 -388.61936 -0.00013565188 -7.8727952e-05 -0.00032608818 -2.1395166e-06 -388.61936 0 166900 -388.61936 -388.61936 6.0548295e-05 5.6864856e-05 4.1310299e-05 8.346973e-05 -388.61936 0 167000 -388.61936 -388.61936 4.3387769e-09 4.715256e-09 3.2729658e-09 5.0281089e-09 -388.61936 0 167012 -388.61936 -388.61936 -5.6778591e-08 -6.2178615e-08 4.0720147e-08 -1.488773e-07 -388.61936 0 Loop time of 1.03445 on 1 procs for 935 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 = -388.617504987 -388.619362408 -388.619362408 Force two-norm initial, final = 0.41343 2.02474e-10 Force max component initial, final = 0.322785 1.80429e-10 Final line search alpha, max atom move = 1 1.80429e-10 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80019 | 0.80019 | 0.80019 | 0.0 | 77.35 Neigh | 0.10806 | 0.10806 | 0.10806 | 0.0 | 10.45 Comm | 0.031633 | 0.031633 | 0.031633 | 0.0 | 3.06 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.09 Other | | 0.09341 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 232 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 : 167012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167012 -388.63172 -388.63172 -184.43745 -250.48429 -65.327218 -237.50085 -388.63172 0 167100 -388.6352 -388.6352 -1.2301123 0.48620821 -3.0250279 -1.1515172 -388.6352 0 167200 -388.63528 -388.63528 -0.012008767 0.10348872 -0.20331418 0.063799154 -388.63528 0 167300 -388.63528 -388.63528 0.18110138 0.25967362 0.10113826 0.18249227 -388.63528 0 167400 -388.63528 -388.63528 -0.026213756 -0.028212722 -0.026015771 -0.024412774 -388.63528 0 167500 -388.63528 -388.63528 0.00018378961 0.00027634721 -6.4326464e-05 0.00033934807 -388.63528 0 167600 -388.63528 -388.63528 -2.6196384e-07 2.5356045e-08 2.7245076e-07 -1.0836983e-06 -388.63528 0 167700 -388.63528 -388.63528 1.4101703e-07 2.8529905e-07 2.1531716e-07 -7.7565109e-08 -388.63528 0 167800 -388.63528 -388.63528 -5.7925355e-09 -1.2619172e-09 -1.6668762e-08 5.5307279e-10 -388.63528 0 167900 -388.63528 -388.63528 8.268542e-09 7.2049584e-10 2.000315e-08 4.0819801e-09 -388.63528 0 167970 -388.63528 -388.63528 2.5321803e-09 2.5031409e-09 2.4262477e-09 2.6671524e-09 -388.63528 0 Loop time of 1.16527 on 1 procs for 958 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 = -388.631719132 -388.635280105 -388.635280105 Force two-norm initial, final = 0.439548 7.31758e-12 Force max component initial, final = 0.303395 3.23028e-12 Final line search alpha, max atom move = 1 3.23028e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9052 | 0.9052 | 0.9052 | 0.0 | 77.68 Neigh | 0.084374 | 0.084374 | 0.084374 | 0.0 | 7.24 Comm | 0.055112 | 0.055112 | 0.055112 | 0.0 | 4.73 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.08 Other | | 0.1194 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167970 -388.66092 -388.66092 -202.89805 -201.3099 -84.167671 -323.21658 -388.66092 0 168000 -388.66591 -388.66591 -17.745096 5.0049122 62.429606 -120.6698 -388.66591 0 168100 -388.66756 -388.66756 -12.451235 -0.72156715 -10.726866 -25.905271 -388.66756 0 168200 -388.66763 -388.66763 -18.280241 -13.301382 -12.571705 -28.967638 -388.66763 0 168300 -388.66765 -388.66765 -3.0349169 -1.9382969 -0.98819197 -6.1782619 -388.66765 0 168400 -388.66766 -388.66766 0.92965838 0.55321372 0.34711354 1.8886479 -388.66766 0 168500 -388.66766 -388.66766 0.69091 1.211338 0.47220999 0.38918198 -388.66766 0 168600 -388.66766 -388.66766 0.13991943 0.41507904 -0.14315885 0.14783811 -388.66766 0 168700 -388.66766 -388.66766 -0.025008876 -0.053204908 -0.020397624 -0.0014240965 -388.66766 0 168800 -388.66766 -388.66766 0.0032987183 -0.0080559417 0.0040022262 0.01394987 -388.66766 0 168900 -388.66766 -388.66766 0.018777616 0.032175473 -0.012339295 0.036496672 -388.66766 0 169000 -388.66766 -388.66766 0.00037479864 -0.0033733477 0.0053875069 -0.00088976334 -388.66766 0 169100 -388.66766 -388.66766 -8.097282e-07 -7.6091604e-06 -6.8947397e-06 1.2074716e-05 -388.66766 0 169200 -388.66766 -388.66766 4.3515519e-08 3.2583156e-08 4.6957657e-08 5.1005745e-08 -388.66766 0 169237 -388.66766 -388.66766 -1.0810953e-09 -4.4236323e-11 -1.4669242e-10 -3.0523572e-09 -388.66766 0 Loop time of 1.74646 on 1 procs for 1267 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 = -388.660918723 -388.66765806 -388.66765806 Force two-norm initial, final = 0.495678 5.87039e-12 Force max component initial, final = 0.391159 3.69394e-12 Final line search alpha, max atom move = 1 3.69394e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3341 | 1.3341 | 1.3341 | 0.0 | 76.39 Neigh | 0.19836 | 0.19836 | 0.19836 | 0.0 | 11.36 Comm | 0.066665 | 0.066665 | 0.066665 | 0.0 | 3.82 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.08 Other | | 0.1457 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 367 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169237 -388.71456 -388.71456 -240.94083 -166.98659 -84.661797 -471.17409 -388.71456 0 169300 -388.72224 -388.72224 -39.858044 -32.287307 33.911393 -121.19822 -388.72224 0 169400 -388.72341 -388.72341 21.93291 47.270308 34.191768 -15.663345 -388.72341 0 169500 -388.72391 -388.72391 3.7044737 12.588028 17.895938 -19.370545 -388.72391 0 169600 -388.72395 -388.72395 -2.8646572 -3.3154185 -1.1956419 -4.0829114 -388.72395 0 169700 -388.72396 -388.72396 -0.054602653 -0.7185952 -0.71199516 1.2667824 -388.72396 0 169800 -388.72396 -388.72396 -0.29191434 -0.18635234 -0.44850173 -0.24088894 -388.72396 0 169900 -388.72396 -388.72396 0.046197473 0.16725216 -0.10663228 0.077972543 -388.72396 0 170000 -388.72396 -388.72396 0.0082257102 0.051244363 -0.096340285 0.069773052 -388.72396 0 170100 -388.72396 -388.72396 0.0011012489 0.0010247984 0.0013849447 0.00089400362 -388.72396 0 170200 -388.72396 -388.72396 5.6107945e-07 -2.884217e-06 1.3900246e-06 3.1774308e-06 -388.72396 0 170277 -388.72396 -388.72396 8.1253756e-08 8.3073626e-08 1.0245967e-07 5.8227969e-08 -388.72396 0 Loop time of 1.09919 on 1 procs for 1040 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 = -388.714559682 -388.723956016 -388.723956016 Force two-norm initial, final = 0.639243 2.72025e-10 Force max component initial, final = 0.569583 1.23711e-10 Final line search alpha, max atom move = 1 1.23711e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77787 | 0.77787 | 0.77787 | 0.0 | 70.77 Neigh | 0.18552 | 0.18552 | 0.18552 | 0.0 | 16.88 Comm | 0.040838 | 0.040838 | 0.040838 | 0.0 | 3.72 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.10 Other | | 0.09366 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 398 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170277 -388.79661 -388.79661 -260.22145 -87.215932 -67.379409 -626.069 -388.79661 0 170300 -388.80342 -388.80342 11.677799 -164.31791 182.95741 16.393897 -388.80342 0 170400 -388.80541 -388.80541 18.438594 -10.095204 49.830771 15.580214 -388.80541 0 170500 -388.80559 -388.80559 0.54426376 9.3650218 3.3245177 -11.056748 -388.80559 0 170600 -388.80562 -388.80562 -3.2602493 -1.3972302 -1.9025967 -6.4809211 -388.80562 0 170700 -388.80563 -388.80563 0.295783 0.14830788 0.56836206 0.17067904 -388.80563 0 170800 -388.80563 -388.80563 0.020874654 0.059260833 -0.085693355 0.089056486 -388.80563 0 170900 -388.80563 -388.80563 -0.00018215011 -0.0016130952 0.0040778545 -0.0030112096 -388.80563 0 171000 -388.80563 -388.80563 -6.2299163e-05 -6.3336096e-05 -5.5297223e-05 -6.8264169e-05 -388.80563 0 171100 -388.80563 -388.80563 1.2844091e-08 3.7942465e-08 3.142031e-08 -3.0830501e-08 -388.80563 0 171200 -388.80563 -388.80563 5.095498e-09 7.2215689e-09 2.9700671e-09 5.0948579e-09 -388.80563 0 171251 -388.80563 -388.80563 -9.9423875e-09 -7.2095601e-09 -8.977128e-09 -1.3640474e-08 -388.80563 0 Loop time of 0.946457 on 1 procs for 974 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 = -388.79660974 -388.8056323 -388.8056323 Force two-norm initial, final = 0.797387 2.16334e-11 Force max component initial, final = 0.755957 1.64741e-11 Final line search alpha, max atom move = 1 1.64741e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68488 | 0.68488 | 0.68488 | 0.0 | 72.36 Neigh | 0.14565 | 0.14565 | 0.14565 | 0.0 | 15.39 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 3.68 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.10 Other | | 0.07997 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 324 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171251 -388.89805 -388.89805 -253.62785 -35.842003 -46.287741 -678.7538 -388.89805 0 171300 -388.90595 -388.90595 -93.036434 -94.382142 -102.95846 -81.768701 -388.90595 0 171400 -388.90624 -388.90624 -4.0911961 -4.6065984 -1.8202449 -5.846745 -388.90624 0 171500 -388.90624 -388.90624 -0.36001117 -1.3881677 -0.40062396 0.70875815 -388.90624 0 171600 -388.90624 -388.90624 0.079207374 0.33071247 0.40956885 -0.5026592 -388.90624 0 171700 -388.90624 -388.90624 -0.001808046 0.027066228 -0.0032907061 -0.02919966 -388.90624 0 171800 -388.90624 -388.90624 -5.2443658e-05 0.00048705069 -0.00018345636 -0.00046092531 -388.90624 0 171900 -388.90624 -388.90624 -5.3107209e-06 3.9008303e-05 -1.9012407e-05 -3.5928059e-05 -388.90624 0 172000 -388.90624 -388.90624 3.4604963e-08 4.2365735e-08 2.1863633e-08 3.9585519e-08 -388.90624 0 172086 -388.90624 -388.90624 8.2681831e-10 1.7289113e-09 -4.5566239e-10 1.207206e-09 -388.90624 0 Loop time of 0.72951 on 1 procs for 835 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 = -388.898046513 -388.906244328 -388.906244328 Force two-norm initial, final = 0.854937 9.68423e-12 Force max component initial, final = 0.818856 2.59881e-12 Final line search alpha, max atom move = 1 2.59881e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59486 | 0.59486 | 0.59486 | 0.0 | 81.54 Neigh | 0.041439 | 0.041439 | 0.041439 | 0.0 | 5.68 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 3.37 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.12 Other | | 0.06764 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172086 -389.01119 -389.01119 -250.52696 -25.386795 -42.861006 -683.33308 -389.01119 0 172100 -389.01763 -389.01763 -74.403978 -126.61525 -20.726228 -75.870461 -389.01763 0 172200 -389.01884 -389.01884 2.2567126 2.3850994 2.2518778 2.1331607 -389.01884 0 172300 -389.01884 -389.01884 -0.22785672 -0.022827283 -0.4743546 -0.18638828 -389.01884 0 172400 -389.01884 -389.01884 -0.65957713 -0.1489161 -1.2393425 -0.59047279 -389.01884 0 172500 -389.01884 -389.01884 0.64409269 0.64356148 -0.018307702 1.3070243 -389.01884 0 172600 -389.01884 -389.01884 -0.13818197 -0.17925645 -0.24335603 0.0080665846 -389.01884 0 172700 -389.01885 -389.01885 -0.38193196 -0.51006352 -0.32561076 -0.3101216 -389.01885 0 172800 -389.01885 -389.01885 0.37815569 0.50430551 0.12874226 0.5014193 -389.01885 0 172900 -389.01885 -389.01885 -0.0076597133 -0.0064087994 -0.0066424496 -0.0099278908 -389.01885 0 172939 -389.01885 -389.01885 1.0201026e-05 -1.5817657e-05 4.8491382e-05 -2.070647e-06 -389.01885 0 Loop time of 0.769567 on 1 procs for 853 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 = -389.011187203 -389.018845143 -389.018845143 Force two-norm initial, final = 0.863727 7.06286e-07 Force max component initial, final = 0.823835 1.55311e-07 Final line search alpha, max atom move = 1 1.55311e-07 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63276 | 0.63276 | 0.63276 | 0.0 | 82.22 Neigh | 0.035403 | 0.035403 | 0.035403 | 0.0 | 4.60 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 3.23 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.12 Other | | 0.07551 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 75 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172939 -389.12977 -389.12977 -247.95883 -23.254858 -48.008634 -672.61299 -389.12977 0 173000 -389.13669 -389.13669 -19.149672 7.882758 -12.03747 -53.294304 -389.13669 0 173100 -389.13708 -389.13708 -7.1315339 -2.8078793 -16.425376 -2.1613466 -389.13708 0 173200 -389.13711 -389.13711 -0.52495106 -1.0750543 -0.6799872 0.18018833 -389.13711 0 173300 -389.13711 -389.13711 -0.059692167 -0.080533907 -0.08617906 -0.012363535 -389.13711 0 173400 -389.13711 -389.13711 0.0001762154 -0.0021402853 0.0033413857 -0.00067245415 -389.13711 0 173500 -389.13711 -389.13711 -2.8999788e-07 -1.6729492e-06 -3.4430304e-06 4.245986e-06 -389.13711 0 173600 -389.13711 -389.13711 -7.4193917e-10 -3.7117885e-09 -4.5312637e-09 6.0172347e-09 -389.13711 0 173652 -389.13711 -389.13711 -3.5132113e-09 3.0549365e-10 -5.0769137e-09 -5.7682137e-09 -389.13711 0 Loop time of 0.68158 on 1 procs for 713 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 = -389.129773434 -389.137108362 -389.137108362 Force two-norm initial, final = 0.855586 1.11189e-11 Force max component initial, final = 0.810488 6.95265e-12 Final line search alpha, max atom move = 1 6.95265e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53063 | 0.53063 | 0.53063 | 0.0 | 77.85 Neigh | 0.062859 | 0.062859 | 0.062859 | 0.0 | 9.22 Comm | 0.023073 | 0.023073 | 0.023073 | 0.0 | 3.39 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.12 Other | | 0.06406 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 173652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173652 -389.24593 -389.24593 -227.02876 -31.480156 -40.919455 -608.68666 -389.24593 0 173700 -389.2519 -389.2519 -5.9129261 -8.9807241 2.982509 -11.740563 -389.2519 0 173800 -389.25208 -389.25208 -0.46316792 0.3042122 -2.0661339 0.37241797 -389.25208 0 173900 -389.25208 -389.25208 -1.0865228 -1.4390142 -0.22415373 -1.5964005 -389.25208 0 174000 -389.25208 -389.25208 -0.097281904 -0.034448179 -0.27025541 0.012857874 -389.25208 0 174100 -389.25208 -389.25208 -0.057056585 -0.044717787 -0.053594075 -0.072857894 -389.25208 0 174200 -389.25208 -389.25208 0.051915659 0.054639804 0.056358697 0.044748477 -389.25208 0 174300 -389.25208 -389.25208 -0.0067904952 -0.027871189 -0.010692304 0.018192008 -389.25208 0 174400 -389.25208 -389.25208 -0.02632926 -0.028734311 -0.022547027 -0.027706443 -389.25208 0 174500 -389.25208 -389.25208 -0.00040047521 -0.0003380367 -0.00042886096 -0.00043452797 -389.25208 0 174600 -389.25208 -389.25208 -3.5440223e-08 -2.7081697e-08 -8.8946465e-09 -7.0344327e-08 -389.25208 0 174700 -389.25208 -389.25208 8.3164692e-09 6.6156364e-09 8.9775852e-09 9.3561861e-09 -389.25208 0 174724 -389.25208 -389.25208 -6.4615543e-09 -1.1231692e-09 -1.6254477e-08 -2.0070165e-09 -389.25208 0 Loop time of 1.36702 on 1 procs for 1072 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245928888 -389.252082857 -389.252082857 Force two-norm initial, final = 0.778858 2.00858e-11 Force max component initial, final = 0.733151 1.95714e-11 Final line search alpha, max atom move = 1 1.95714e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1857 | 1.1857 | 1.1857 | 0.0 | 86.73 Neigh | 0.045207 | 0.045207 | 0.045207 | 0.0 | 3.31 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 2.87 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.07 Other | | 0.09568 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174724 -389.35109 -389.35109 -239.99761 -109.72561 -37.527706 -572.7395 -389.35109 0 174800 -389.35657 -389.35657 -4.5003043 -45.295454 7.2182596 24.576282 -389.35657 0 174900 -389.35664 -389.35664 -6.2816852 0.1685802 -4.9808107 -14.032825 -389.35664 0 175000 -389.35665 -389.35665 -0.55450108 -1.3268952 -1.1250433 0.78843528 -389.35665 0 175100 -389.35665 -389.35665 1.0300877 -2.3280388 2.8660147 2.5522873 -389.35665 0 175200 -389.35665 -389.35665 -0.013677682 -0.017763525 -0.046579673 0.023310152 -389.35665 0 175300 -389.35665 -389.35665 -0.0050477754 -0.0045795919 -0.0049667542 -0.0055969801 -389.35665 0 175400 -389.35665 -389.35665 -1.923077e-05 5.6574151e-05 -1.528692e-05 -9.8979542e-05 -389.35665 0 175500 -389.35665 -389.35665 -2.6555476e-08 -5.1665383e-07 7.6539588e-07 -3.2840849e-07 -389.35665 0 175596 -389.35665 -389.35665 -2.0997604e-08 -2.5693856e-08 1.8692357e-08 -5.5991314e-08 -389.35665 0 Loop time of 1.37962 on 1 procs for 872 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.351088093 -389.35664771 -389.35664771 Force two-norm initial, final = 0.744478 7.81975e-11 Force max component initial, final = 0.689622 6.74334e-11 Final line search alpha, max atom move = 1 6.74334e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 78.39 Neigh | 0.14361 | 0.14361 | 0.14361 | 0.0 | 10.41 Comm | 0.029373 | 0.029373 | 0.029373 | 0.0 | 2.13 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.07 Other | | 0.124 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 175596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175596 -389.44126 -389.44126 -226.07327 -160.82442 -15.772527 -501.62287 -389.44126 0 175600 -389.44406 -389.44406 -256.96576 -203.38694 -582.58241 15.072078 -389.44406 0 175700 -389.4455 -389.4455 -24.364668 -27.105822 -16.6013 -29.386882 -389.4455 0 175800 -389.44554 -389.44554 -0.65018764 -0.5950392 1.684558 -3.0400818 -389.44554 0 175900 -389.44554 -389.44554 1.0907018 1.2378408 1.0982241 0.93604058 -389.44554 0 176000 -389.44555 -389.44555 0.0077637533 -0.013521106 0.11487166 -0.078059299 -389.44555 0 176100 -389.44555 -389.44555 -0.0023624237 0.022172095 -0.0051764689 -0.024082897 -389.44555 0 176200 -389.44555 -389.44555 -0.0048812704 -0.01847603 -0.02978479 0.033617009 -389.44555 0 176300 -389.44555 -389.44555 -0.00014380634 0.0015868045 -0.0041421218 0.0021238983 -389.44555 0 176358 -389.44555 -389.44555 -9.1260305e-05 -0.00027500529 -0.00075564098 0.00075686536 -389.44555 0 Loop time of 0.692388 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.441258177 -389.445545537 -389.445545537 Force two-norm initial, final = 0.669836 2.49117e-06 Force max component initial, final = 0.603788 9.11181e-07 Final line search alpha, max atom move = 1 9.11181e-07 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53292 | 0.53292 | 0.53292 | 0.0 | 76.97 Neigh | 0.072968 | 0.072968 | 0.072968 | 0.0 | 10.54 Comm | 0.023547 | 0.023547 | 0.023547 | 0.0 | 3.40 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.11 Other | | 0.06205 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 176358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176358 -389.51016 -389.51016 -155.5043 -166.26303 32.835014 -333.08489 -389.51016 0 176400 -389.51232 -389.51232 -4.9731044 9.4863338 -9.5599833 -14.845664 -389.51232 0 176500 -389.51238 -389.51238 -0.51890734 9.4376826 -3.4754906 -7.518914 -389.51238 0 176600 -389.51238 -389.51238 0.38273626 0.25361229 0.41366249 0.48093401 -389.51238 0 176700 -389.51238 -389.51238 0.43110547 0.67467362 0.34121216 0.27743062 -389.51238 0 176800 -389.51238 -389.51238 0.00087954862 0.00095369792 0.0019642613 -0.00027931338 -389.51238 0 176900 -389.51238 -389.51238 2.253673e-06 9.3535886e-06 -1.0973966e-05 8.3813964e-06 -389.51238 0 177000 -389.51238 -389.51238 -1.0420876e-06 -8.8765559e-07 -1.0452203e-06 -1.1933868e-06 -389.51238 0 177100 -389.51238 -389.51238 1.7711215e-07 1.3265577e-07 1.8810717e-07 2.1057352e-07 -389.51238 0 177182 -389.51238 -389.51238 -2.5134548e-08 -2.5817496e-08 -2.3610611e-08 -2.5975539e-08 -389.51238 0 Loop time of 0.976506 on 1 procs for 824 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 = -389.510163502 -389.512381751 -389.512381751 Force two-norm initial, final = 0.47679 5.37015e-11 Force max component initial, final = 0.400805 3.12602e-11 Final line search alpha, max atom move = 1 3.12602e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82251 | 0.82251 | 0.82251 | 0.0 | 84.23 Neigh | 0.029132 | 0.029132 | 0.029132 | 0.0 | 2.98 Comm | 0.037477 | 0.037477 | 0.037477 | 0.0 | 3.84 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.09 Other | | 0.0864 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 67 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 : 177182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177182 -389.55322 -389.55322 -76.896836 -146.1539 65.978454 -150.51507 -389.55322 0 177200 -389.55387 -389.55387 -48.707 -51.070369 -48.427861 -46.622771 -389.55387 0 177300 -389.55391 -389.55391 -0.21865338 0.12389912 -1.1469186 0.36705935 -389.55391 0 177400 -389.55391 -389.55391 0.41781541 0.30594382 0.21839859 0.7291038 -389.55391 0 177500 -389.55391 -389.55391 -0.2028941 -0.14071838 -0.36136596 -0.10659797 -389.55391 0 177600 -389.55391 -389.55391 0.040833978 -0.096281085 0.094468648 0.12431437 -389.55391 0 177700 -389.55391 -389.55391 0.031845877 0.022856775 0.037151056 0.035529799 -389.55391 0 177800 -389.55391 -389.55391 0.0025234839 0.0011444188 0.0049161994 0.0015098336 -389.55391 0 177900 -389.55391 -389.55391 0.00028591198 0.0006918956 0.00069296822 -0.00052712787 -389.55391 0 177997 -389.55391 -389.55391 4.4396816e-08 3.5087478e-08 5.9890382e-08 3.8212587e-08 -389.55391 0 Loop time of 0.99846 on 1 procs for 815 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 = -389.553215665 -389.553913058 -389.553913058 Force two-norm initial, final = 0.279513 1.60791e-10 Force max component initial, final = 0.18108 7.20319e-11 Final line search alpha, max atom move = 1 7.20319e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85571 | 0.85571 | 0.85571 | 0.0 | 85.70 Neigh | 0.011032 | 0.011032 | 0.011032 | 0.0 | 1.10 Comm | 0.020307 | 0.020307 | 0.020307 | 0.0 | 2.03 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.1105 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177997 -389.57162 -389.57162 8.2000256 -78.963661 84.495652 19.068086 -389.57162 0 178000 -389.57165 -389.57165 -8.6582791 35.391413 -64.801078 3.4348282 -389.57165 0 178100 -389.57166 -389.57166 -0.022806813 0.0015158137 -0.15776911 0.087832855 -389.57166 0 178200 -389.57166 -389.57166 0.036523068 0.019270054 0.025208865 0.065090284 -389.57166 0 178300 -389.57166 -389.57166 0.0031665345 0.0072642118 -0.0037401397 0.0059755313 -389.57166 0 178400 -389.57166 -389.57166 0.00013723082 -0.0021056168 -0.0022139933 0.0047313025 -389.57166 0 178500 -389.57166 -389.57166 -2.3392789e-07 -2.4768202e-07 -2.6104394e-07 -1.9305772e-07 -389.57166 0 178600 -389.57166 -389.57166 3.173672e-09 -1.1171366e-09 4.0779021e-10 1.0230362e-08 -389.57166 0 178602 -389.57166 -389.57166 2.1441956e-09 9.7182093e-09 8.066639e-09 -1.1352261e-08 -389.57166 0 Loop time of 0.724497 on 1 procs for 605 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 = -389.571621378 -389.571658674 -389.571658674 Force two-norm initial, final = 0.142425 2.33174e-11 Force max component initial, final = 0.101643 1.36559e-11 Final line search alpha, max atom move = 1 1.36559e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62972 | 0.62972 | 0.62972 | 0.0 | 86.92 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Comm | 0.046241 | 0.046241 | 0.046241 | 0.0 | 6.38 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.08 Other | | 0.0471 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178602 -389.56775 -389.56775 67.783242 -25.253023 101.4153 127.18745 -389.56775 0 178700 -389.56791 -389.56791 0.78637468 2.2152531 -0.85717214 1.0010431 -389.56791 0 178800 -389.56791 -389.56791 0.23947036 0.18674563 0.02938486 0.5022806 -389.56791 0 178900 -389.56791 -389.56791 0.13610466 0.18633685 0.18607478 0.035902333 -389.56791 0 179000 -389.56791 -389.56791 0.0060294294 0.011654032 0.072804548 -0.066370292 -389.56791 0 179100 -389.56791 -389.56791 6.9718015e-06 -8.9998355e-05 4.826395e-05 6.2649809e-05 -389.56791 0 179169 -389.56791 -389.56791 -3.6498801e-07 9.5841661e-07 -1.4713657e-06 -5.8201491e-07 -389.56791 0 Loop time of 0.577862 on 1 procs for 567 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 = -389.567752749 -389.567913675 -389.567913675 Force two-norm initial, final = 0.201309 7.95518e-09 Force max component initial, final = 0.153 1.9187e-09 Final line search alpha, max atom move = 1 1.9187e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4858 | 0.4858 | 0.4858 | 0.0 | 84.07 Neigh | 0.009968 | 0.009968 | 0.009968 | 0.0 | 1.72 Comm | 0.035352 | 0.035352 | 0.035352 | 0.0 | 6.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.0461 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179169 -389.53656 -389.53656 50.659187 10.419303 32.723493 108.83477 -389.53656 0 179200 -389.53689 -389.53689 3.6386162 4.5507084 1.6518448 4.7132955 -389.53689 0 179300 -389.53689 -389.53689 0.026276617 0.39397385 -0.52474972 0.20960573 -389.53689 0 179400 -389.53689 -389.53689 0.12694948 0.21913849 0.082516887 0.079193068 -389.53689 0 179500 -389.53689 -389.53689 0.0034291464 0.13677192 -0.072796194 -0.053688286 -389.53689 0 179600 -389.53689 -389.53689 -1.3217558e-05 2.3235501e-05 -5.9101952e-06 -5.697798e-05 -389.53689 0 179700 -389.53689 -389.53689 -6.9042845e-07 -2.6040258e-06 -1.2096469e-06 1.7423874e-06 -389.53689 0 179800 -389.53689 -389.53689 5.4176665e-08 -7.7775166e-09 8.1562392e-08 8.8745119e-08 -389.53689 0 179900 -389.53689 -389.53689 -3.8746809e-09 -7.6273891e-09 -3.8683975e-09 -1.2825603e-10 -389.53689 0 179930 -389.53689 -389.53689 7.2019657e-10 8.0388625e-10 1.0037629e-10 1.2563272e-09 -389.53689 0 Loop time of 0.640592 on 1 procs for 761 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 = -389.536563579 -389.536891366 -389.536891366 Force two-norm initial, final = 0.153055 2.28713e-12 Force max component initial, final = 0.130934 1.51138e-12 Final line search alpha, max atom move = 1 1.51138e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54275 | 0.54275 | 0.54275 | 0.0 | 84.73 Neigh | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.01 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 3.15 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.12 Other | | 0.06385 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179930 -389.50825 -389.50825 120.02697 9.695334 112.93269 237.45288 -389.50825 0 180000 -389.50899 -389.50899 -5.9745578 -9.2582418 0.41132919 -9.0767606 -389.50899 0 180100 -389.509 -389.509 -3.1213731 -2.9897718 -3.6004522 -2.7738954 -389.509 0 180200 -389.509 -389.509 -0.24460993 0.53172473 -0.45785029 -0.80770422 -389.509 0 180300 -389.509 -389.509 -0.1368167 -0.09258148 -0.12611644 -0.19175218 -389.509 0 180400 -389.509 -389.509 0.0031685777 0.0049918756 0.0076315373 -0.0031176799 -389.509 0 180500 -389.509 -389.509 0.0004534403 0.00049612229 0.00048754611 0.0003766525 -389.509 0 180521 -389.509 -389.509 2.4568926e-05 7.7669182e-05 0.00019058421 -0.00019454661 -389.509 0 Loop time of 0.560336 on 1 procs for 591 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 = -389.508250933 -389.508999549 -389.508999549 Force two-norm initial, final = 0.330331 3.93295e-07 Force max component initial, final = 0.285684 2.34051e-07 Final line search alpha, max atom move = 1 2.34051e-07 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44338 | 0.44338 | 0.44338 | 0.0 | 79.13 Neigh | 0.044966 | 0.044966 | 0.044966 | 0.0 | 8.02 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 3.34 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.16 Other | | 0.05223 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180521 -389.46665 -389.46665 87.859405 -34.523214 98.616275 199.48515 -389.46665 0 180600 -389.46742 -389.46742 -0.16383103 -0.22525458 -0.46402454 0.19778601 -389.46742 0 180700 -389.46742 -389.46742 -0.13885027 -0.28791435 -0.060095849 -0.068540604 -389.46742 0 180800 -389.46742 -389.46742 -0.018260047 -0.27642002 0.068862986 0.1527769 -389.46742 0 180900 -389.46742 -389.46742 -0.0011957972 -0.00066521935 -0.00015832834 -0.0027638439 -389.46742 0 181000 -389.46742 -389.46742 -0.0014112752 -0.0010974846 -0.0016237957 -0.0015125454 -389.46742 0 181100 -389.46742 -389.46742 -9.1165905e-06 -3.7810361e-06 -1.7411344e-05 -6.1573917e-06 -389.46742 0 181187 -389.46742 -389.46742 -2.1736573e-06 -1.4357836e-06 -3.8875748e-06 -1.1976136e-06 -389.46742 0 Loop time of 0.592143 on 1 procs for 666 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 = -389.466647509 -389.46741904 -389.46741904 Force two-norm initial, final = 0.289961 5.25779e-09 Force max component initial, final = 0.240036 4.67798e-09 Final line search alpha, max atom move = 1 4.67798e-09 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49291 | 0.49291 | 0.49291 | 0.0 | 83.24 Neigh | 0.012081 | 0.012081 | 0.012081 | 0.0 | 2.04 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 3.02 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.12 Other | | 0.06841 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181187 -389.41752 -389.41752 57.138724 -63.874221 70.620727 164.66967 -389.41752 0 181200 -389.41817 -389.41817 -58.055257 -48.067749 -61.20097 -64.897052 -389.41817 0 181300 -389.4182 -389.4182 1.7496933 1.1427691 2.096865 2.0094458 -389.4182 0 181400 -389.4182 -389.4182 -1.1794447 -0.85307735 -1.5230318 -1.1622249 -389.4182 0 181500 -389.4182 -389.4182 0.0034292656 0.091241878 -0.10416127 0.023207193 -389.4182 0 181600 -389.4182 -389.4182 0.0056476815 0.0055260336 0.0057897904 0.0056272206 -389.4182 0 181700 -389.4182 -389.4182 1.1429421e-05 1.3286556e-05 1.2751873e-05 8.2498348e-06 -389.4182 0 181798 -389.4182 -389.4182 2.7100505e-06 2.7694468e-06 3.1004657e-06 2.2602391e-06 -389.4182 0 Loop time of 0.983843 on 1 procs for 611 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 = -389.417515833 -389.418201211 -389.418201211 Force two-norm initial, final = 0.249671 5.7051e-09 Force max component initial, final = 0.198161 3.73115e-09 Final line search alpha, max atom move = 1 3.73115e-09 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90422 | 0.90422 | 0.90422 | 0.0 | 91.91 Neigh | 0.0085168 | 0.0085168 | 0.0085168 | 0.0 | 0.87 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 1.53 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.06 Other | | 0.05527 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181798 -389.36745 -389.36745 107.39999 31.828028 63.112834 227.2591 -389.36745 0 181800 -389.3675 -389.3675 1.4220221 37.013942 22.242911 -54.990786 -389.3675 0 181900 -389.36832 -389.36832 0.10274642 -0.59945493 0.93610015 -0.028405974 -389.36832 0 182000 -389.36832 -389.36832 0.0083069016 0.027970853 0.0067923988 -0.0098425467 -389.36832 0 182100 -389.36832 -389.36832 0.11415637 0.065596141 0.13026104 0.14661193 -389.36832 0 182200 -389.36832 -389.36832 -0.0015838534 -0.0014356865 -0.0013079114 -0.0020079623 -389.36832 0 182261 -389.36832 -389.36832 6.3227211e-06 5.6169769e-05 -6.836968e-05 3.1168074e-05 -389.36832 0 Loop time of 0.625784 on 1 procs for 463 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 = -389.367452882 -389.368320513 -389.368320513 Force two-norm initial, final = 0.304716 1.55909e-07 Force max component initial, final = 0.273496 8.22959e-08 Final line search alpha, max atom move = 1 8.22959e-08 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5191 | 0.5191 | 0.5191 | 0.0 | 82.95 Neigh | 0.01827 | 0.01827 | 0.01827 | 0.0 | 2.92 Comm | 0.02465 | 0.02465 | 0.02465 | 0.0 | 3.94 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.08 Other | | 0.0632 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 38 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 : 182261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182261 -389.3235 -389.3235 171.50742 148.22761 60.095722 306.19892 -389.3235 0 182300 -389.32445 -389.32445 -0.47862579 -1.9337224 -1.1070762 1.6049212 -389.32445 0 182400 -389.32449 -389.32449 -0.26823321 -1.1613886 0.12006209 0.23662689 -389.32449 0 182500 -389.32449 -389.32449 1.8865231 1.7208233 1.872775 2.0659709 -389.32449 0 182600 -389.32449 -389.32449 -0.02489483 -0.22703693 -0.1014116 0.25376404 -389.32449 0 182700 -389.32449 -389.32449 -0.0076997248 -0.11776759 0.093355091 0.0013133276 -389.32449 0 182800 -389.32449 -389.32449 -4.4209941e-05 -2.3879042e-05 -6.7318563e-05 -4.1432218e-05 -389.32449 0 182900 -389.32449 -389.32449 -2.3029529e-06 8.5592599e-07 -3.3698844e-06 -4.3949003e-06 -389.32449 0 183000 -389.32449 -389.32449 -2.7729567e-08 5.0607192e-09 -3.5961482e-08 -5.228794e-08 -389.32449 0 183018 -389.32449 -389.32449 -3.5620724e-09 -7.163365e-09 2.4178235e-09 -5.9406758e-09 -389.32449 0 Loop time of 0.723754 on 1 procs for 757 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 = -389.323498184 -389.324487568 -389.324487568 Force two-norm initial, final = 0.426862 1.31627e-11 Force max component initial, final = 0.368546 8.62272e-12 Final line search alpha, max atom move = 1 8.62272e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61588 | 0.61588 | 0.61588 | 0.0 | 85.10 Neigh | 0.020347 | 0.020347 | 0.020347 | 0.0 | 2.81 Comm | 0.034003 | 0.034003 | 0.034003 | 0.0 | 4.70 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.09 Other | | 0.0527 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183018 -389.28866 -389.28866 222.23482 242.39603 56.880038 367.4284 -389.28866 0 183100 -389.28968 -389.28968 2.2585374 -1.5996361 -7.1014937 15.476742 -389.28968 0 183200 -389.28968 -389.28968 -0.80685445 -0.1091 -1.6473907 -0.66407268 -389.28968 0 183300 -389.28969 -389.28969 1.3707381 1.1643372 0.92794235 2.0199347 -389.28969 0 183400 -389.28969 -389.28969 0.010739366 0.068034392 -0.030050801 -0.0057654916 -389.28969 0 183500 -389.28969 -389.28969 -0.00014571799 -8.4462072e-05 -6.6043631e-05 -0.00028664828 -389.28969 0 183600 -389.28969 -389.28969 -2.3110392e-05 -7.8294903e-06 -3.7196228e-05 -2.4305459e-05 -389.28969 0 183700 -389.28969 -389.28969 9.1107592e-09 -2.341892e-08 -6.8710349e-09 5.7622232e-08 -389.28969 0 183800 -389.28969 -389.28969 -1.034057e-09 -2.2992923e-09 -6.8005643e-10 -1.2282238e-10 -389.28969 0 Loop time of 0.84203 on 1 procs for 782 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 = -389.288655057 -389.289685279 -389.289685279 Force two-norm initial, final = 0.540932 3.96018e-12 Force max component initial, final = 0.442342 2.76826e-12 Final line search alpha, max atom move = 1 2.76826e-12 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72501 | 0.72501 | 0.72501 | 0.0 | 86.10 Neigh | 0.019341 | 0.019341 | 0.019341 | 0.0 | 2.30 Comm | 0.019861 | 0.019861 | 0.019861 | 0.0 | 2.36 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00076032 | 0.00076032 | 0.00076032 | 0.0 | 0.09 Other | | 0.07694 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183800 -389.26264 -389.26264 234.59682 249.29321 48.194515 406.30274 -389.26264 0 183900 -389.26367 -389.26367 2.7801694 2.3877072 2.9546622 2.9981387 -389.26367 0 184000 -389.26367 -389.26367 0.030003439 -0.014885565 0.03236134 0.072534542 -389.26367 0 184041 -389.26367 -389.26367 -0.054509187 -0.061175242 -0.049145329 -0.053206989 -389.26367 0 Loop time of 0.474783 on 1 procs for 241 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 = -389.262644476 -389.263673848 -389.263673848 Force two-norm initial, final = 0.581561 0.000126359 Force max component initial, final = 0.489281 7.36754e-05 Final line search alpha, max atom move = 1 7.36754e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37223 | 0.37223 | 0.37223 | 0.0 | 78.40 Neigh | 0.069999 | 0.069999 | 0.069999 | 0.0 | 14.74 Comm | 0.011891 | 0.011891 | 0.011891 | 0.0 | 2.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.05 Other | | 0.02037 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184041 -389.24465 -389.24465 192.1281 146.42157 29.929958 400.03279 -389.24465 0 184100 -389.24548 -389.24548 -19.755684 -17.098724 -34.092145 -8.0761836 -389.24548 0 184200 -389.2455 -389.2455 -0.25805204 -0.17473371 -0.24675612 -0.3526663 -389.2455 0 184300 -389.2455 -389.2455 0.00080264886 0.020478916 -0.012684664 -0.0053863053 -389.2455 0 184400 -389.2455 -389.2455 -1.2948026e-05 -8.1973624e-05 -3.6243507e-05 7.9373054e-05 -389.2455 0 184500 -389.2455 -389.2455 -5.837212e-07 -9.7914486e-07 -9.1251004e-08 -6.8076775e-07 -389.2455 0 184600 -389.2455 -389.2455 -4.4853193e-08 -1.3117943e-08 -4.5848417e-08 -7.5593219e-08 -389.2455 0 184700 -389.2455 -389.2455 -1.6373579e-09 -6.9350073e-10 -2.5179136e-09 -1.7006594e-09 -389.2455 0 184719 -389.2455 -389.2455 1.3910416e-08 -1.8251378e-09 2.6678475e-08 1.6877912e-08 -389.2455 0 Loop time of 0.559656 on 1 procs for 678 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 = -389.244654065 -389.245500425 -389.245500425 Force two-norm initial, final = 0.517353 3.90272e-11 Force max component initial, final = 0.481873 3.21508e-11 Final line search alpha, max atom move = 1 3.21508e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46522 | 0.46522 | 0.46522 | 0.0 | 83.13 Neigh | 0.027942 | 0.027942 | 0.027942 | 0.0 | 4.99 Comm | 0.017342 | 0.017342 | 0.017342 | 0.0 | 3.10 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.11 Other | | 0.04842 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 68 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 : 184719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184719 -389.23337 -389.23337 134.78297 9.095272 16.776411 378.47722 -389.23337 0 184800 -389.23407 -389.23407 -0.29970131 1.3559913 -4.0456462 1.790551 -389.23407 0 184900 -389.23408 -389.23408 -0.81631121 -1.2149177 -0.87888135 -0.35513462 -389.23408 0 185000 -389.23408 -389.23408 0.025729798 0.18605531 0.10752653 -0.21639244 -389.23408 0 185100 -389.23408 -389.23408 0.061428956 0.068462407 0.057233981 0.05859048 -389.23408 0 185200 -389.23408 -389.23408 1.7583317e-05 0.00025257384 -0.00050923463 0.00030941074 -389.23408 0 185300 -389.23408 -389.23408 1.1652486e-05 4.6067765e-05 1.3300995e-06 -1.2440407e-05 -389.23408 0 185400 -389.23408 -389.23408 4.8293197e-08 2.8069092e-08 4.9851128e-08 6.6959371e-08 -389.23408 0 185409 -389.23408 -389.23408 5.1862507e-09 2.1128226e-09 6.3011278e-09 7.1448015e-09 -389.23408 0 Loop time of 0.688309 on 1 procs for 690 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233373133 -389.234075763 -389.234075763 Force two-norm initial, final = 0.458622 2.30798e-11 Force max component initial, final = 0.456017 8.60641e-12 Final line search alpha, max atom move = 1 8.60641e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58547 | 0.58547 | 0.58547 | 0.0 | 85.06 Neigh | 0.035743 | 0.035743 | 0.035743 | 0.0 | 5.19 Comm | 0.017633 | 0.017633 | 0.017633 | 0.0 | 2.56 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.10 Other | | 0.04866 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185409 -389.22912 -389.22912 80.942443 -97.222622 4.3283023 335.72165 -389.22912 0 185500 -389.22969 -389.22969 -5.4736919 -5.4214223 -4.5694318 -6.4302216 -389.22969 0 185600 -389.22969 -389.22969 -1.036409 0.23115376 -1.3695043 -1.9708766 -389.22969 0 185700 -389.22969 -389.22969 -0.14600868 -0.091396671 -0.16386665 -0.18276273 -389.22969 0 185800 -389.22969 -389.22969 -0.00014490125 -0.0013108386 -0.00070401873 0.0015801536 -389.22969 0 185900 -389.22969 -389.22969 4.1057262e-06 1.3342615e-05 8.2882051e-06 -9.3136414e-06 -389.22969 0 186000 -389.22969 -389.22969 -9.500668e-07 -1.0361723e-06 -9.3100705e-07 -8.8302104e-07 -389.22969 0 186100 -389.22969 -389.22969 -6.2121378e-09 -5.4939773e-09 -6.9099846e-09 -6.2324514e-09 -389.22969 0 186132 -389.22969 -389.22969 -2.4743672e-09 -3.9732593e-09 -4.1179017e-10 -3.0380521e-09 -389.22969 0 Loop time of 0.593456 on 1 procs for 723 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 = -389.22911852 -389.229690015 -389.229690015 Force two-norm initial, final = 0.423001 7.47954e-12 Force max component initial, final = 0.404573 4.78974e-12 Final line search alpha, max atom move = 1 4.78974e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50329 | 0.50329 | 0.50329 | 0.0 | 84.81 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 2.87 Comm | 0.018747 | 0.018747 | 0.018747 | 0.0 | 3.16 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.11 Other | | 0.05359 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186132 -389.23275 -389.23275 58.212188 -116.29857 5.5090449 285.42609 -389.23275 0 186200 -389.23319 -389.23319 2.7549971 1.6639748 4.1560364 2.4449802 -389.23319 0 186300 -389.23319 -389.23319 -0.034303016 -0.94572707 0.4551462 0.38767182 -389.23319 0 186400 -389.23319 -389.23319 0.031570868 0.025887494 0.034724123 0.034100988 -389.23319 0 186500 -389.23319 -389.23319 2.6163696e-05 3.5543225e-05 5.133025e-06 3.7814836e-05 -389.23319 0 186600 -389.23319 -389.23319 -6.2704038e-07 -9.4629932e-07 -1.4940526e-06 5.5923079e-07 -389.23319 0 186700 -389.23319 -389.23319 -1.4759428e-09 -1.6210664e-09 -2.1880666e-10 -2.5879552e-09 -389.23319 0 186762 -389.23319 -389.23319 -3.429398e-09 -5.3327337e-09 1.1296222e-09 -6.0850824e-09 -389.23319 0 Loop time of 0.594371 on 1 procs for 630 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 = -389.232750051 -389.233193485 -389.233193485 Force two-norm initial, final = 0.373569 1.10178e-11 Force max component initial, final = 0.344001 7.33159e-12 Final line search alpha, max atom move = 1 7.33159e-12 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51418 | 0.51418 | 0.51418 | 0.0 | 86.51 Neigh | 0.017676 | 0.017676 | 0.017676 | 0.0 | 2.97 Comm | 0.015996 | 0.015996 | 0.015996 | 0.0 | 2.69 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.04581 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186762 -389.24394 -389.24394 14.299919 -130.95845 11.140252 162.71796 -389.24394 0 186800 -389.24422 -389.24422 -9.5424557 0.32874924 -21.582748 -7.3733685 -389.24422 0 186900 -389.24423 -389.24423 -0.67943451 -0.71977055 -0.18823075 -1.1303022 -389.24423 0 187000 -389.24423 -389.24423 -0.97931849 -0.89020482 -1.3422393 -0.70551136 -389.24423 0 187100 -389.24423 -389.24423 -0.55866006 -0.2451674 -0.6706934 -0.76011937 -389.24423 0 187200 -389.24423 -389.24423 -0.0013137061 0.0018476996 -3.9529319e-05 -0.0057492886 -389.24423 0 187300 -389.24423 -389.24423 0.00036230091 -0.0015442339 -0.0013573783 0.003988515 -389.24423 0 187400 -389.24423 -389.24423 0.00045497928 0.0013318662 0.0021824895 -0.0021494179 -389.24423 0 187500 -389.24423 -389.24423 -0.00059092681 -0.00060346973 -0.00058201679 -0.00058729389 -389.24423 0 187600 -389.24423 -389.24423 2.2314805e-07 2.12189e-07 -1.1715527e-07 5.7441042e-07 -389.24423 0 187700 -389.24423 -389.24423 -7.8851305e-10 -9.9440752e-09 5.4874424e-10 7.0297918e-09 -389.24423 0 187800 -389.24423 -389.24423 7.8187047e-09 7.5475453e-09 3.9466617e-09 1.1961907e-08 -389.24423 0 187900 -389.24423 -389.24423 -7.4381063e-09 -5.1244574e-09 -1.0913633e-09 -1.6098498e-08 -389.24423 0 187933 -389.24423 -389.24423 5.5465193e-09 5.2497328e-09 8.5740582e-09 2.8157668e-09 -389.24423 0 Loop time of 1.2977 on 1 procs for 1171 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243944853 -389.244231094 -389.244231094 Force two-norm initial, final = 0.257886 1.31161e-11 Force max component initial, final = 0.196128 1.03346e-11 Final line search alpha, max atom move = 1 1.03346e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0595 | 1.0595 | 1.0595 | 0.0 | 81.64 Neigh | 0.048833 | 0.048833 | 0.048833 | 0.0 | 3.76 Comm | 0.047354 | 0.047354 | 0.047354 | 0.0 | 3.65 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.09 Other | | 0.1406 | | | 10.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187933 -389.26172 -389.26172 -28.738317 -125.35683 10.253332 28.888547 -389.26172 0 188000 -389.26213 -389.26213 0.036113494 -0.083192852 0.58264048 -0.39110714 -389.26213 0 188100 -389.26213 -389.26213 -0.0016097192 -0.0058674118 0.0013525639 -0.00031430958 -389.26213 0 188186 -389.26213 -389.26213 0.00019086012 -0.00058537807 0.00025035567 0.00090760275 -389.26213 0 Loop time of 0.220994 on 1 procs for 253 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 = -389.261718847 -389.26213278 -389.26213278 Force two-norm initial, final = 0.172623 3.46019e-06 Force max component initial, final = 0.151099 1.09384e-06 Final line search alpha, max atom move = 1 1.09384e-06 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18726 | 0.18726 | 0.18726 | 0.0 | 84.74 Neigh | 0.0045543 | 0.0045543 | 0.0045543 | 0.0 | 2.06 Comm | 0.0070612 | 0.0070612 | 0.0070612 | 0.0 | 3.20 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.02 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.11 Other | | 0.02183 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188186 -389.28457 -389.28457 -56.675611 -115.71086 1.497166 -55.81314 -389.28457 0 188200 -389.28506 -389.28506 -1.1539368 -3.2636134 -0.13278818 -0.0654089 -389.28506 0 188300 -389.28509 -389.28509 -1.2432615 -1.7892046 -0.87264089 -1.067939 -389.28509 0 188400 -389.28509 -389.28509 -0.38651616 0.40826808 -1.0381506 -0.52966595 -389.28509 0 188500 -389.28509 -389.28509 -0.17016259 0.17417717 -0.5117845 -0.17288043 -389.28509 0 188600 -389.28509 -389.28509 -0.0035371001 -0.010655319 0.01046422 -0.010420201 -389.28509 0 188700 -389.28509 -389.28509 1.9975613e-05 -0.0003250001 4.891102e-05 0.00033601591 -389.28509 0 188800 -389.28509 -389.28509 -2.923157e-06 -0.00023646339 0.00032003463 -9.234071e-05 -389.28509 0 188900 -389.28509 -389.28509 2.8648423e-07 2.3762846e-06 1.1103945e-06 -2.6272264e-06 -389.28509 0 189000 -389.28509 -389.28509 1.3009249e-09 1.7056344e-08 -1.0886345e-08 -2.2672242e-09 -389.28509 0 189014 -389.28509 -389.28509 -1.8231912e-10 7.5982875e-10 2.2140017e-10 -1.5281863e-09 -389.28509 0 Loop time of 0.778924 on 1 procs for 828 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 = -389.284570085 -389.285094667 -389.285094667 Force two-norm initial, final = 0.173035 5.62503e-12 Force max component initial, final = 0.139463 1.8418e-12 Final line search alpha, max atom move = 1 1.8418e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65601 | 0.65601 | 0.65601 | 0.0 | 84.22 Neigh | 0.0091383 | 0.0091383 | 0.0091383 | 0.0 | 1.17 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 2.86 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.11 Other | | 0.09043 | | | 11.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189014 -389.30746 -389.30746 -69.879474 -106.82465 -5.036287 -97.777485 -389.30746 0 189100 -389.30795 -389.30795 -2.3907472 -4.0909122 1.0967422 -4.1780717 -389.30795 0 189200 -389.30796 -389.30796 -1.3048776 -1.4139887 -0.40947652 -2.0911676 -389.30796 0 189300 -389.30796 -389.30796 -0.60541301 -1.4353159 0.58984959 -0.97077277 -389.30796 0 189400 -389.30796 -389.30796 0.00096982809 0.007875087 0.00025909141 -0.0052246942 -389.30796 0 189500 -389.30796 -389.30796 -0.0016735556 -0.012122601 -0.011257229 0.018359163 -389.30796 0 189600 -389.30796 -389.30796 5.2496809e-05 7.5773992e-05 4.122924e-05 4.0487195e-05 -389.30796 0 189700 -389.30796 -389.30796 2.2376639e-07 -2.0801581e-07 -1.5558384e-08 8.9487336e-07 -389.30796 0 189800 -389.30796 -389.30796 4.3395515e-09 -1.2897596e-08 -2.5970092e-08 5.1886342e-08 -389.30796 0 189900 -389.30796 -389.30796 -6.0975524e-09 -8.2147723e-09 -2.5175363e-09 -7.5603486e-09 -389.30796 0 189983 -389.30796 -389.30796 3.5326985e-09 -3.5766914e-09 7.0678382e-09 7.1069487e-09 -389.30796 0 Loop time of 1.06086 on 1 procs for 969 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 = -389.307461564 -389.307958197 -389.307958197 Force two-norm initial, final = 0.186974 1.29226e-11 Force max component initial, final = 0.128737 8.56477e-12 Final line search alpha, max atom move = 1 8.56477e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89884 | 0.89884 | 0.89884 | 0.0 | 84.73 Neigh | 0.0090313 | 0.0090313 | 0.0090313 | 0.0 | 0.85 Comm | 0.060774 | 0.060774 | 0.060774 | 0.0 | 5.73 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.09 Other | | 0.09111 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189983 -389.32602 -389.32602 -49.046775 -41.623147 -20.044135 -85.473044 -389.32602 0 190000 -389.32623 -389.32623 1.6795032 0.0016612759 3.0982164 1.9386319 -389.32623 0 190100 -389.32626 -389.32626 -2.2237397 -4.0707894 -1.7321508 -0.8682788 -389.32626 0 190200 -389.32626 -389.32626 -0.096336768 -0.10132078 0.028960759 -0.21665029 -389.32626 0 190300 -389.32626 -389.32626 -0.044265234 -0.031364742 -0.055362618 -0.046068342 -389.32626 0 190400 -389.32626 -389.32626 -0.026614054 -0.022948258 -0.054967805 -0.0019260995 -389.32626 0 190500 -389.32626 -389.32626 -6.3795728e-05 0.00637323 -0.0023075276 -0.0042570896 -389.32626 0 190600 -389.32626 -389.32626 0.00037204937 6.2680908e-05 0.00078824064 0.00026522656 -389.32626 0 190700 -389.32626 -389.32626 1.653343e-05 1.5452953e-05 1.8664813e-05 1.5482523e-05 -389.32626 0 190800 -389.32626 -389.32626 1.2002812e-08 3.5368584e-10 7.6187189e-09 2.803603e-08 -389.32626 0 190857 -389.32626 -389.32626 9.6154389e-09 2.1871092e-08 1.6016583e-08 -9.0413584e-09 -389.32626 0 Loop time of 0.682085 on 1 procs for 874 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326024159 -389.326261231 -389.326261231 Force two-norm initial, final = 0.124544 3.51562e-11 Force max component initial, final = 0.102989 2.63501e-11 Final line search alpha, max atom move = 1 2.63501e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57855 | 0.57855 | 0.57855 | 0.0 | 84.82 Neigh | 0.015827 | 0.015827 | 0.015827 | 0.0 | 2.32 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 3.13 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.03 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.12 Other | | 0.06535 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190857 -389.33633 -389.33633 -8.6229749 46.971759 -29.080824 -43.75986 -389.33633 0 190900 -389.33636 -389.33636 -0.03145906 3.6338285 -1.2133836 -2.5148221 -389.33636 0 191000 -389.33636 -389.33636 -1.0314171 -1.5735319 -0.56074806 -0.95997142 -389.33636 0 191100 -389.33636 -389.33636 -0.037240214 0.025424295 -0.10422759 -0.032917347 -389.33636 0 191200 -389.33636 -389.33636 -0.060856029 -0.034574401 -0.094700853 -0.053292832 -389.33636 0 191300 -389.33636 -389.33636 3.0091686e-05 3.437278e-05 3.2807838e-05 2.3094441e-05 -389.33636 0 191400 -389.33636 -389.33636 -2.0327029e-08 -5.2280823e-07 -6.1267576e-07 1.0745029e-06 -389.33636 0 191500 -389.33636 -389.33636 -2.1142248e-09 4.7035425e-10 -5.0187055e-09 -1.794323e-09 -389.33636 0 191569 -389.33636 -389.33636 -8.3671465e-10 4.0894564e-09 -4.9948837e-09 -1.6047167e-09 -389.33636 0 Loop time of 0.560871 on 1 procs for 712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336329322 -389.336362738 -389.336362738 Force two-norm initial, final = 0.085699 8.61298e-12 Force max component initial, final = 0.0565911 6.01783e-12 Final line search alpha, max atom move = 1 6.01783e-12 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4861 | 0.4861 | 0.4861 | 0.0 | 86.67 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.65 Comm | 0.016683 | 0.016683 | 0.016683 | 0.0 | 2.97 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.05362 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191569 -389.335 -389.335 27.371876 112.83656 -31.903263 1.1823295 -389.335 0 191600 -389.33505 -389.33505 -1.7321736 -1.9375213 -1.6000639 -1.6589357 -389.33505 0 191700 -389.33505 -389.33505 0.17013448 0.28265154 0.12479471 0.10295721 -389.33505 0 191800 -389.33505 -389.33505 -0.020118408 -0.014523506 -0.020360423 -0.025471296 -389.33505 0 191900 -389.33505 -389.33505 0.0018259363 0.0016584978 0.00096916408 0.0028501471 -389.33505 0 191977 -389.33505 -389.33505 -4.3387246e-05 2.0461431e-05 5.6194681e-05 -0.00020681785 -389.33505 0 Loop time of 0.668865 on 1 procs for 408 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 = -389.334997817 -389.335047839 -389.335047839 Force two-norm initial, final = 0.14303 2.62663e-07 Force max component initial, final = 0.13594 2.4918e-07 Final line search alpha, max atom move = 1 2.4918e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59537 | 0.59537 | 0.59537 | 0.0 | 89.01 Neigh | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.22 Comm | 0.010388 | 0.010388 | 0.010388 | 0.0 | 1.55 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.01 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.06 Other | | 0.06112 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191977 -389.31924 -389.31924 59.47947 155.68387 -15.215369 37.969913 -389.31924 0 192000 -389.31953 -389.31953 16.282929 21.38535 12.852529 14.610908 -389.31953 0 192100 -389.31954 -389.31954 0.15678142 0.018780858 -0.22896179 0.68052519 -389.31954 0 192200 -389.31954 -389.31954 0.31143493 -0.098322466 -0.22476852 1.2573958 -389.31954 0 192300 -389.31954 -389.31954 0.028973965 0.0031429668 -0.099658869 0.1834378 -389.31954 0 192400 -389.31954 -389.31954 0.060911325 0.072674673 0.065215272 0.04484403 -389.31954 0 192500 -389.31954 -389.31954 -1.8729209e-06 -3.7549293e-06 1.3655894e-06 -3.2294227e-06 -389.31954 0 192600 -389.31954 -389.31954 -5.2625629e-07 -4.9718336e-07 -5.7660082e-07 -5.0498469e-07 -389.31954 0 192700 -389.31954 -389.31954 -4.6728484e-09 4.3513378e-09 -3.9955977e-08 2.1586094e-08 -389.31954 0 192727 -389.31954 -389.31954 7.965299e-10 1.5466834e-09 6.9606052e-10 1.4684578e-10 -389.31954 0 Loop time of 0.696255 on 1 procs for 750 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 = -389.319236129 -389.319544997 -389.319544997 Force two-norm initial, final = 0.202365 3.97549e-12 Force max component initial, final = 0.187569 1.86339e-12 Final line search alpha, max atom move = 1 1.86339e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58227 | 0.58227 | 0.58227 | 0.0 | 83.63 Neigh | 0.0033252 | 0.0033252 | 0.0033252 | 0.0 | 0.48 Comm | 0.053426 | 0.053426 | 0.053426 | 0.0 | 7.67 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.10 Other | | 0.0564 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192727 -389.2868 -389.2868 80.945011 158.31226 9.1426383 75.380131 -389.2868 0 192800 -389.28761 -389.28761 3.36318 4.1025653 2.8498142 3.1371604 -389.28761 0 192900 -389.28761 -389.28761 0.2702269 0.12410947 -0.053577941 0.74014918 -389.28761 0 193000 -389.28761 -389.28761 0.92114388 0.81621977 0.90384957 1.0433623 -389.28761 0 193100 -389.28761 -389.28761 0.024555795 0.22945466 -0.16316458 0.0073773029 -389.28761 0 193200 -389.28761 -389.28761 6.239312e-05 0.0018390387 -0.00063969561 -0.0010121638 -389.28761 0 193300 -389.28761 -389.28761 2.2398801e-05 2.4729245e-05 1.282123e-05 2.9645929e-05 -389.28761 0 193400 -389.28761 -389.28761 5.1181766e-09 -1.059008e-08 -8.2186864e-09 3.4163296e-08 -389.28761 0 193483 -389.28761 -389.28761 1.5510922e-08 1.7718394e-08 2.0023436e-08 8.7909371e-09 -389.28761 0 Loop time of 0.957876 on 1 procs for 756 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 = -389.286796929 -389.287608756 -389.287608756 Force two-norm initial, final = 0.233896 3.45112e-11 Force max component initial, final = 0.190758 2.41315e-11 Final line search alpha, max atom move = 1 2.41315e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81022 | 0.81022 | 0.81022 | 0.0 | 84.59 Neigh | 0.027803 | 0.027803 | 0.027803 | 0.0 | 2.90 Comm | 0.019467 | 0.019467 | 0.019467 | 0.0 | 2.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.08 Other | | 0.09948 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193483 -389.23608 -389.23608 89.606877 123.16332 25.276399 120.38091 -389.23608 0 193500 -389.23761 -389.23761 6.6043404 2.2300129 5.2854627 12.297546 -389.23761 0 193600 -389.23766 -389.23766 -1.7209023 -1.0505878 0.19437788 -4.306497 -389.23766 0 193700 -389.23766 -389.23766 0.52823873 1.412308 0.46439578 -0.29198755 -389.23766 0 193800 -389.23766 -389.23766 -0.11651839 -0.64788774 0.065604306 0.23272825 -389.23766 0 193900 -389.23766 -389.23766 -0.016069315 -0.022840007 -0.018367657 -0.0070002823 -389.23766 0 194000 -389.23766 -389.23766 -0.0038948496 -0.013231002 0.016327966 -0.014781512 -389.23766 0 194069 -389.23766 -389.23766 0.001710301 0.0018906631 0.0011758289 0.0020644111 -389.23766 0 Loop time of 0.603657 on 1 procs for 586 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 = -389.236075258 -389.237664069 -389.237664069 Force two-norm initial, final = 0.255633 4.09515e-06 Force max component initial, final = 0.148428 2.48805e-06 Final line search alpha, max atom move = 1 2.48805e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48526 | 0.48526 | 0.48526 | 0.0 | 80.39 Neigh | 0.0387 | 0.0387 | 0.0387 | 0.0 | 6.41 Comm | 0.016372 | 0.016372 | 0.016372 | 0.0 | 2.71 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.06259 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194069 -389.16734 -389.16734 73.964107 45.517964 26.52057 149.85379 -389.16734 0 194100 -389.16959 -389.16959 -5.3118094 -11.3334 -16.740894 12.138867 -389.16959 0 194200 -389.16961 -389.16961 0.2966222 0.29898456 0.1602726 0.43060943 -389.16961 0 194300 -389.16961 -389.16961 0.030676696 0.026225956 0.037745423 0.028058708 -389.16961 0 194400 -389.16961 -389.16961 6.6994118e-07 3.5013274e-05 -1.9783974e-05 -1.3219477e-05 -389.16961 0 194484 -389.16961 -389.16961 -1.418755e-08 4.5892076e-07 -3.0586503e-07 -1.9561838e-07 -389.16961 0 Loop time of 0.373048 on 1 procs for 415 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 = -389.167338063 -389.16961224 -389.16961224 Force two-norm initial, final = 0.262717 4.32838e-09 Force max component initial, final = 0.180621 8.52634e-10 Final line search alpha, max atom move = 1 8.52634e-10 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31059 | 0.31059 | 0.31059 | 0.0 | 83.26 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 3.97 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 3.11 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.11 Other | | 0.03554 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194484 -389.08267 -389.08267 51.624189 -50.758138 12.094541 193.53616 -389.08267 0 194500 -389.08549 -389.08549 38.101003 14.272559 56.221847 43.808602 -389.08549 0 194600 -389.08556 -389.08556 0.53908121 0.46671433 0.59209549 0.5584338 -389.08556 0 194700 -389.08557 -389.08557 -0.020230357 -0.070933175 0.01565087 -0.0054087654 -389.08557 0 194800 -389.08557 -389.08557 -0.0012083962 -0.00087322007 -0.00094698178 -0.0018049867 -389.08557 0 194900 -389.08557 -389.08557 1.7846399e-06 7.3168608e-08 -7.3939952e-07 6.0201506e-06 -389.08557 0 194918 -389.08557 -389.08557 -2.5103641e-09 -2.2755575e-08 3.1915872e-08 -1.669139e-08 -389.08557 0 Loop time of 0.382093 on 1 procs for 434 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082670385 -389.085565073 -389.085565073 Force two-norm initial, final = 0.315217 7.04071e-11 Force max component initial, final = 0.233303 3.84734e-11 Final line search alpha, max atom move = 1 3.84734e-11 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31675 | 0.31675 | 0.31675 | 0.0 | 82.90 Neigh | 0.016884 | 0.016884 | 0.016884 | 0.0 | 4.42 Comm | 0.011919 | 0.011919 | 0.011919 | 0.0 | 3.12 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.03 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.12 Other | | 0.03598 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 194918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194918 -388.98803 -388.98803 73.305709 -71.258446 -5.2686618 296.44424 -388.98803 0 195000 -388.99188 -388.99188 13.284334 19.970349 13.112737 6.7699167 -388.99188 0 195100 -388.99189 -388.99189 -0.74967482 -2.7266805 1.4894758 -1.0118198 -388.99189 0 195200 -388.99189 -388.99189 -0.31859998 -1.4401574 0.55943375 -0.075076319 -388.99189 0 195300 -388.9919 -388.9919 0.015828475 -0.0037462795 0.032471741 0.018759964 -388.9919 0 195400 -388.9919 -388.9919 5.8438201e-05 9.6565355e-05 9.0889884e-05 -1.2140635e-05 -388.9919 0 195500 -388.9919 -388.9919 7.8432084e-09 -1.3808648e-08 -1.4266294e-09 3.8764902e-08 -388.9919 0 195600 -388.9919 -388.9919 1.548262e-10 3.8024338e-09 -9.5094666e-09 6.1715114e-09 -388.9919 0 195700 -388.9919 -388.9919 -1.9098572e-09 -3.0298174e-09 -1.6720424e-08 1.4020669e-08 -388.9919 0 195742 -388.9919 -388.9919 -2.355098e-09 -3.4341772e-09 -5.1351156e-09 1.5039989e-09 -388.9919 0 Loop time of 0.853814 on 1 procs for 824 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 = -388.988025867 -388.991895122 -388.991895122 Force two-norm initial, final = 0.430944 8.0363e-12 Force max component initial, final = 0.3574 6.19157e-12 Final line search alpha, max atom move = 1 6.19157e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72412 | 0.72412 | 0.72412 | 0.0 | 84.81 Neigh | 0.028691 | 0.028691 | 0.028691 | 0.0 | 3.36 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 2.89 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.11 Other | | 0.07523 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195742 -388.89207 -388.89207 95.754907 -66.26096 -27.961754 381.48743 -388.89207 0 195800 -388.8964 -388.8964 4.2293208 -5.7992432 17.535832 0.95137419 -388.8964 0 195900 -388.89644 -388.89644 0.32318653 0.92792418 -1.7311829 1.7728183 -388.89644 0 196000 -388.89644 -388.89644 0.00097417981 -0.00044783823 0.0011632545 0.0022071232 -388.89644 0 196100 -388.89644 -388.89644 5.5691528e-08 -2.3944017e-05 9.2229138e-06 1.4888178e-05 -388.89644 0 196200 -388.89644 -388.89644 -2.9176584e-07 -3.8181078e-07 -1.8310537e-07 -3.1038138e-07 -388.89644 0 196300 -388.89644 -388.89644 -3.0919954e-09 -2.8173505e-10 -2.9853349e-09 -6.0089162e-09 -388.89644 0 196400 -388.89644 -388.89644 -2.0628638e-09 -1.6583148e-09 -2.4449545e-09 -2.0853221e-09 -388.89644 0 196409 -388.89644 -388.89644 1.6094011e-09 4.1511284e-09 -6.8527803e-10 1.3623528e-09 -388.89644 0 Loop time of 0.714272 on 1 procs for 667 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 = -388.89206856 -388.896438677 -388.896438677 Force two-norm initial, final = 0.519673 5.46915e-12 Force max component initial, final = 0.460021 5.0082e-12 Final line search alpha, max atom move = 1 5.0082e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58154 | 0.58154 | 0.58154 | 0.0 | 81.42 Neigh | 0.028136 | 0.028136 | 0.028136 | 0.0 | 3.94 Comm | 0.032595 | 0.032595 | 0.032595 | 0.0 | 4.56 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.11 Other | | 0.07104 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 196409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196409 -388.80149 -388.80149 129.17964 -34.600503 -31.601558 453.74099 -388.80149 0 196500 -388.80653 -388.80653 -1.7598632 -3.3581552 0.43058187 -2.3520163 -388.80653 0 196600 -388.80655 -388.80655 -1.1615094 -1.3580666 -1.4208249 -0.70563677 -388.80655 0 196700 -388.80655 -388.80655 -0.18828106 -0.14526526 -0.62111947 0.20154155 -388.80655 0 196800 -388.80655 -388.80655 -0.023681149 -0.099602857 -0.016737758 0.045297168 -388.80655 0 196900 -388.80655 -388.80655 -0.0018272127 -0.0026436461 -0.0015706094 -0.0012673827 -388.80655 0 197000 -388.80655 -388.80655 4.2469772e-05 3.9927511e-05 4.7702028e-05 3.9779778e-05 -388.80655 0 197100 -388.80655 -388.80655 -3.4258333e-08 -3.4402338e-07 1.0717003e-06 -8.3045193e-07 -388.80655 0 197200 -388.80655 -388.80655 -1.4505558e-08 -4.7815307e-10 -3.384647e-08 -9.1920502e-09 -388.80655 0 197267 -388.80655 -388.80655 1.4503055e-08 5.6637865e-09 -4.7901416e-10 3.8324393e-08 -388.80655 0 Loop time of 0.99688 on 1 procs for 858 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 = -388.801493251 -388.806552043 -388.806552043 Force two-norm initial, final = 0.593636 4.74913e-11 Force max component initial, final = 0.547307 4.62191e-11 Final line search alpha, max atom move = 1 4.62191e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82894 | 0.82894 | 0.82894 | 0.0 | 83.15 Neigh | 0.046518 | 0.046518 | 0.046518 | 0.0 | 4.67 Comm | 0.038553 | 0.038553 | 0.038553 | 0.0 | 3.87 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.09 Other | | 0.08184 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197267 -388.72397 -388.72397 189.22889 65.383837 0.17135644 502.13146 -388.72397 0 197300 -388.72951 -388.72951 5.1999732 -1.9008385 17.399937 0.100821 -388.72951 0 197400 -388.73005 -388.73005 -0.95322284 6.461056 -6.6458584 -2.6748661 -388.73005 0 197500 -388.73017 -388.73017 -1.4599085 -1.637071 -0.67432829 -2.0683262 -388.73017 0 197600 -388.73017 -388.73017 -0.035257185 0.016653868 -0.13398419 0.011558771 -388.73017 0 197700 -388.73017 -388.73017 -1.7539844e-05 -5.78025e-05 0.000362382 -0.00035719903 -388.73017 0 197800 -388.73017 -388.73017 -1.6021612e-05 -1.7346512e-05 -1.8226097e-05 -1.2492226e-05 -388.73017 0 197843 -388.73017 -388.73017 2.3921071e-07 7.015384e-07 -1.7783051e-07 1.9392423e-07 -388.73017 0 Loop time of 0.686316 on 1 procs for 576 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.723965613 -388.73017156 -388.73017156 Force two-norm initial, final = 0.649404 1.31021e-09 Force max component initial, final = 0.605934 8.47181e-10 Final line search alpha, max atom move = 1 8.47181e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48086 | 0.48086 | 0.48086 | 0.0 | 70.06 Neigh | 0.090072 | 0.090072 | 0.090072 | 0.0 | 13.12 Comm | 0.050964 | 0.050964 | 0.050964 | 0.0 | 7.43 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.09 Other | | 0.06369 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197843 -388.66726 -388.66726 243.09344 198.65078 36.350577 494.27897 -388.66726 0 197900 -388.67368 -388.67368 -6.7154737 -14.353084 -2.9734075 -2.8199299 -388.67368 0 198000 -388.67413 -388.67413 5.509513 1.071301 13.970882 1.486356 -388.67413 0 198100 -388.67416 -388.67416 3.5431168 5.3099606 5.2858081 0.033581833 -388.67416 0 198200 -388.67416 -388.67416 -0.97737754 -1.7155568 0.66124527 -1.8778211 -388.67416 0 198300 -388.67416 -388.67416 -0.014940814 -0.013692171 -0.035928552 0.0047982812 -388.67416 0 198400 -388.67416 -388.67416 -0.0040512099 0.0017515943 0.011875937 -0.02578116 -388.67416 0 198500 -388.67416 -388.67416 -0.002278407 -0.0048922092 -0.011877011 0.0099339995 -388.67416 0 198504 -388.67416 -388.67416 -0.013602398 -0.017018926 -0.012011696 -0.011776572 -388.67416 0 Loop time of 0.623214 on 1 procs for 661 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 = -388.66726147 -388.674162842 -388.674162842 Force two-norm initial, final = 0.675654 2.98585e-05 Force max component initial, final = 0.596859 2.05688e-05 Final line search alpha, max atom move = 1 2.05688e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48363 | 0.48363 | 0.48363 | 0.0 | 77.60 Neigh | 0.061848 | 0.061848 | 0.061848 | 0.0 | 9.92 Comm | 0.020802 | 0.020802 | 0.020802 | 0.0 | 3.34 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.11 Other | | 0.05612 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 124 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198504 -388.63285 -388.63285 236.41745 256.82604 30.142816 422.28348 -388.63285 0 198600 -388.63961 -388.63961 -1.0406805 2.5387599 -31.909877 26.249076 -388.63961 0 198700 -388.63964 -388.63964 0.66308155 2.6569592 -0.30761939 -0.36009513 -388.63964 0 198800 -388.63965 -388.63965 0.8269063 1.3949634 0.41639358 0.66936192 -388.63965 0 198900 -388.63965 -388.63965 -0.0064984902 -0.0081038667 -0.0059295253 -0.0054620786 -388.63965 0 199000 -388.63965 -388.63965 -0.00035372841 5.1897785e-05 -0.00065098988 -0.00046209312 -388.63965 0 199100 -388.63965 -388.63965 -1.0784075e-06 -4.1208566e-06 1.4110487e-06 -5.254146e-07 -388.63965 0 199200 -388.63965 -388.63965 -1.6731114e-07 -1.5979694e-07 -2.0118873e-07 -1.4094775e-07 -388.63965 0 199234 -388.63965 -388.63965 -2.4177036e-08 -3.9302627e-08 -1.8100272e-08 -1.5128208e-08 -388.63965 0 Loop time of 0.819986 on 1 procs for 730 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 = -388.632851412 -388.639648915 -388.639648915 Force two-norm initial, final = 0.621055 5.76688e-11 Force max component initial, final = 0.510399 4.755e-11 Final line search alpha, max atom move = 1 4.755e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66202 | 0.66202 | 0.66202 | 0.0 | 80.74 Neigh | 0.046381 | 0.046381 | 0.046381 | 0.0 | 5.66 Comm | 0.021127 | 0.021127 | 0.021127 | 0.0 | 2.58 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.08952 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 105 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199234 -388.61861 -388.61861 207.02215 299.23206 8.5700795 313.2643 -388.61861 0 199300 -388.62236 -388.62236 -41.960789 -39.709423 -42.354147 -43.818796 -388.62236 0 199400 -388.62275 -388.62275 0.21677097 29.18688 18.375475 -46.912042 -388.62275 0 199500 -388.62283 -388.62283 2.2102351 5.0478297 4.375895 -2.7930195 -388.62283 0 199600 -388.62284 -388.62284 0.33725145 0.32571452 0.32786065 0.35817917 -388.62284 0 199700 -388.62284 -388.62284 -0.10741746 0.028582732 -0.49559848 0.14476337 -388.62284 0 199800 -388.62284 -388.62284 -0.13040121 0.31551265 -0.33384335 -0.37287294 -388.62284 0 199900 -388.62284 -388.62284 0.12534476 0.14722476 0.097431958 0.13137755 -388.62284 0 200000 -388.62284 -388.62284 9.2285412e-05 -0.00031123796 0.00028771332 0.00030038088 -388.62284 0 200100 -388.62284 -388.62284 2.0414396e-06 2.1403657e-06 2.015641e-06 1.9683122e-06 -388.62284 0 200200 -388.62284 -388.62284 3.2182477e-08 3.6510774e-08 3.0498802e-08 2.9537855e-08 -388.62284 0 200266 -388.62284 -388.62284 3.1047232e-09 3.4103686e-09 2.5802865e-09 3.3235143e-09 -388.62284 0 Loop time of 1.21067 on 1 procs for 1032 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 = -388.61861277 -388.62284009 -388.62284009 Force two-norm initial, final = 0.539338 8.16146e-12 Force max component initial, final = 0.379051 4.12904e-12 Final line search alpha, max atom move = 1 4.12904e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88191 | 0.88191 | 0.88191 | 0.0 | 72.85 Neigh | 0.19513 | 0.19513 | 0.19513 | 0.0 | 16.12 Comm | 0.038923 | 0.038923 | 0.038923 | 0.0 | 3.21 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.09 Other | | 0.09332 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 357 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200266 -388.6136 -388.6136 145.79189 269.50713 -9.1462116 177.01476 -388.6136 0 200300 -388.61491 -388.61491 74.871737 67.978212 70.776846 85.860153 -388.61491 0 200400 -388.61512 -388.61512 -2.2706486 -1.1598036 -1.502397 -4.1497453 -388.61512 0 200500 -388.61513 -388.61513 -0.36971309 -0.17579505 -0.41813486 -0.51520935 -388.61513 0 200600 -388.61513 -388.61513 -0.76872172 -0.42325618 -0.79348199 -1.089427 -388.61513 0 200700 -388.61513 -388.61513 -0.0092812328 0.34964429 0.22671719 -0.60420518 -388.61513 0 200800 -388.61513 -388.61513 -0.0046439317 0.028271673 -0.0083165866 -0.033886882 -388.61513 0 200900 -388.61513 -388.61513 -0.00028403176 -0.00026749835 -0.00030470382 -0.00027989312 -388.61513 0 201000 -388.61513 -388.61513 9.7738973e-08 1.095159e-07 7.39908e-08 1.0971022e-07 -388.61513 0 201100 -388.61513 -388.61513 -5.318683e-09 -5.5309374e-09 -4.5666901e-09 -5.8584215e-09 -388.61513 0 201183 -388.61513 -388.61513 -6.6948657e-10 -2.4927989e-09 -2.3514867e-10 7.1948783e-10 -388.61513 0 Loop time of 0.832664 on 1 procs for 917 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 = -388.613597064 -388.61512602 -388.61512602 Force two-norm initial, final = 0.398164 3.29678e-12 Force max component initial, final = 0.326381 3.01964e-12 Final line search alpha, max atom move = 1 3.01964e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70973 | 0.70973 | 0.70973 | 0.0 | 85.24 Neigh | 0.018932 | 0.018932 | 0.018932 | 0.0 | 2.27 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 2.98 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.12 Other | | 0.07802 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201183 -388.61226 -388.61226 77.098414 164.85897 -11.809935 78.24621 -388.61226 0 201200 -388.61253 -388.61253 -0.48741731 -2.4215972 1.9383736 -0.97902829 -388.61253 0 201300 -388.61263 -388.61263 0.43610029 0.3585252 0.4771711 0.47260457 -388.61263 0 201400 -388.61263 -388.61263 0.26879137 0.14252907 0.37942094 0.2844241 -388.61263 0 201500 -388.61263 -388.61263 0.44936192 -0.036572781 1.0131342 0.37152429 -388.61263 0 201600 -388.61263 -388.61263 0.00047405346 0.0003135541 0.00051613499 0.00059247129 -388.61263 0 201700 -388.61263 -388.61263 4.5211732e-06 8.4633086e-06 -5.6944251e-07 5.6696534e-06 -388.61263 0 201800 -388.61263 -388.61263 1.1004476e-08 1.1147055e-08 1.4693749e-08 7.1726251e-09 -388.61263 0 201900 -388.61263 -388.61263 -2.546846e-09 -7.2700092e-09 6.1737486e-09 -6.5442775e-09 -388.61263 0 201913 -388.61263 -388.61263 -4.5195326e-10 -1.2097093e-09 2.6736247e-10 -4.1351299e-10 -388.61263 0 Loop time of 0.75712 on 1 procs for 730 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 = -388.612255097 -388.612626565 -388.612626565 Force two-norm initial, final = 0.224858 4.62086e-12 Force max component initial, final = 0.199756 1.46592e-12 Final line search alpha, max atom move = 1 1.46592e-12 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64234 | 0.64234 | 0.64234 | 0.0 | 84.84 Neigh | 0.016734 | 0.016734 | 0.016734 | 0.0 | 2.21 Comm | 0.020313 | 0.020313 | 0.020313 | 0.0 | 2.68 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.10 Other | | 0.07681 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 201913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201913 -388.61326 -388.61326 -28.875665 -20.962732 -15.484054 -50.18021 -388.61326 0 202000 -388.61331 -388.61331 -1.1261445 -2.239175 -0.18165067 -0.95760768 -388.61331 0 202100 -388.61331 -388.61331 0.5369205 0.6830152 0.32375095 0.60399536 -388.61331 0 202200 -388.61331 -388.61331 0.043927769 0.13363895 0.16358113 -0.16543677 -388.61331 0 202300 -388.61331 -388.61331 0.0062085663 0.0069214061 0.0073984926 0.0043058001 -388.61331 0 202400 -388.61331 -388.61331 0.00020217733 0.0050255625 -0.0020387213 -0.0023803092 -388.61331 0 202500 -388.61331 -388.61331 1.067448e-06 -4.3586689e-06 1.0900908e-05 -3.3398953e-06 -388.61331 0 202600 -388.61331 -388.61331 5.9153634e-07 4.2483494e-07 8.4849418e-07 5.0127991e-07 -388.61331 0 202700 -388.61331 -388.61331 4.2719999e-08 4.1517017e-08 4.6277098e-08 4.0365882e-08 -388.61331 0 202797 -388.61331 -388.61331 1.3610499e-09 9.2293558e-10 6.1940957e-11 3.0982732e-09 -388.61331 0 Loop time of 0.807796 on 1 procs for 884 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 = -388.613256681 -388.61330781 -388.61330781 Force two-norm initial, final = 0.0691012 1.05581e-11 Force max component initial, final = 0.060819 3.75521e-12 Final line search alpha, max atom move = 1 3.75521e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6969 | 0.6969 | 0.6969 | 0.0 | 86.27 Neigh | 0.0078542 | 0.0078542 | 0.0078542 | 0.0 | 0.97 Comm | 0.024828 | 0.024828 | 0.024828 | 0.0 | 3.07 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.11 Other | | 0.07712 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202797 -388.61718 -388.61718 -121.45338 -187.77318 -18.125778 -158.46119 -388.61718 0 202800 -388.61734 -388.61734 271.81464 356.42679 196.62245 262.39468 -388.61734 0 202900 -388.61812 -388.61812 5.8499661 11.821103 1.449609 4.279186 -388.61812 0 203000 -388.61813 -388.61813 -0.041597988 -0.013393257 -0.057669615 -0.053731091 -388.61813 0 203100 -388.61813 -388.61813 -0.0052140404 -0.00050611528 0.0014811579 -0.016617164 -388.61813 0 203200 -388.61813 -388.61813 -0.00039989976 -0.00041476862 -0.00053698934 -0.00024794134 -388.61813 0 203300 -388.61813 -388.61813 1.1458626e-09 -1.5223028e-07 7.8530489e-07 -6.2963703e-07 -388.61813 0 203400 -388.61813 -388.61813 1.525849e-09 2.7794007e-09 -1.1195973e-09 2.9177436e-09 -388.61813 0 203405 -388.61813 -388.61813 -3.8844717e-09 -5.3454191e-09 -1.5865486e-08 9.5574898e-09 -388.61813 0 Loop time of 0.71833 on 1 procs for 608 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617176123 -388.618133107 -388.618133107 Force two-norm initial, final = 0.302675 2.58465e-11 Force max component initial, final = 0.227558 1.92156e-11 Final line search alpha, max atom move = 1 1.92156e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53511 | 0.53511 | 0.53511 | 0.0 | 74.49 Neigh | 0.081615 | 0.081615 | 0.081615 | 0.0 | 11.36 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 2.69 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.09 Other | | 0.08154 | | | 11.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 203405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203405 -388.62749 -388.62749 -161.12419 -253.51855 -22.039272 -207.81476 -388.62749 0 203500 -388.62934 -388.62934 -16.560322 -26.141536 0.32105298 -23.860481 -388.62934 0 203600 -388.62948 -388.62948 -2.8097268 -11.119093 -6.9188978 9.6088101 -388.62948 0 203700 -388.62951 -388.62951 2.8900438 1.1891186 1.8214697 5.659543 -388.62951 0 203800 -388.62952 -388.62952 -0.25856279 -0.50485091 -0.1689983 -0.10183915 -388.62952 0 203900 -388.62952 -388.62952 -0.0073248378 -0.15706205 0.17256324 -0.037475702 -388.62952 0 204000 -388.62952 -388.62952 0.0059561468 -0.0079026096 0.016115373 0.009655677 -388.62952 0 204100 -388.62952 -388.62952 -0.0070746759 -0.0081770486 -0.0060614701 -0.006985509 -388.62952 0 204200 -388.62952 -388.62952 1.9763625e-09 -8.2862628e-07 1.1574197e-07 7.188134e-07 -388.62952 0 204275 -388.62952 -388.62952 -1.2067319e-09 -2.0424495e-09 -2.3705829e-09 7.9283677e-10 -388.62952 0 Loop time of 0.976796 on 1 procs for 870 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 = -388.627487571 -388.629517822 -388.629517822 Force two-norm initial, final = 0.40633 1.48491e-11 Force max component initial, final = 0.307089 3.64595e-12 Final line search alpha, max atom move = 1 3.64595e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70228 | 0.70228 | 0.70228 | 0.0 | 71.90 Neigh | 0.15696 | 0.15696 | 0.15696 | 0.0 | 16.07 Comm | 0.034164 | 0.034164 | 0.034164 | 0.0 | 3.50 Output | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.07 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.10 Other | | 0.08173 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 320 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204275 -388.64656 -388.64656 -171.69562 -232.35105 -34.513233 -248.22258 -388.64656 0 204300 -388.64951 -388.64951 -34.846334 -55.201085 -112.82503 63.487109 -388.64951 0 204400 -388.65039 -388.65039 3.0093953 3.1601528 2.1966351 3.671398 -388.65039 0 204500 -388.6504 -388.6504 1.3251318 1.1722179 1.3327925 1.4703851 -388.6504 0 204600 -388.6504 -388.6504 0.32655726 0.553578 0.4764574 -0.050363622 -388.6504 0 204700 -388.6504 -388.6504 -0.040261014 -0.049466227 -0.025974637 -0.045342177 -388.6504 0 204800 -388.6504 -388.6504 -0.00063444966 0.0022116329 -0.0069798695 0.0028648876 -388.6504 0 204900 -388.6504 -388.6504 -1.4548393e-05 1.0043971e-05 -6.2389072e-05 8.6999211e-06 -388.6504 0 205000 -388.6504 -388.6504 1.0349162e-07 1.5366634e-07 8.6696946e-08 7.0111571e-08 -388.6504 0 205100 -388.6504 -388.6504 3.8677885e-09 4.8990509e-09 6.1179765e-10 6.092517e-09 -388.6504 0 205151 -388.6504 -388.6504 -3.0817821e-09 -6.6403617e-09 1.0828622e-09 -3.6878469e-09 -388.6504 0 Loop time of 0.90374 on 1 procs for 876 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 = -388.64656121 -388.650401417 -388.650401417 Force two-norm initial, final = 0.430089 1.43172e-11 Force max component initial, final = 0.300485 8.03293e-12 Final line search alpha, max atom move = 1 8.03293e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78032 | 0.78032 | 0.78032 | 0.0 | 86.34 Neigh | 0.024534 | 0.024534 | 0.024534 | 0.0 | 2.71 Comm | 0.024468 | 0.024468 | 0.024468 | 0.0 | 2.71 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.10 Other | | 0.07337 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205151 -388.68093 -388.68093 -189.10612 -190.41349 -53.18736 -323.71752 -388.68093 0 205200 -388.68622 -388.68622 -5.8190442 8.7874209 -90.817139 64.572585 -388.68622 0 205300 -388.68657 -388.68657 11.437037 12.64011 8.9341395 12.736861 -388.68657 0 205400 -388.68672 -388.68672 -2.043933 8.1405616 7.6961262 -21.968487 -388.68672 0 205500 -388.68675 -388.68675 -0.29731654 -0.30359474 -0.28074333 -0.30761153 -388.68675 0 205600 -388.68676 -388.68676 -0.0083788051 -0.0066495799 -0.016027048 -0.0024597874 -388.68676 0 205700 -388.68676 -388.68676 0.00018485947 0.00017001723 0.00014506161 0.00023949958 -388.68676 0 205800 -388.68676 -388.68676 2.3532886e-05 -9.4757001e-05 0.00022186387 -5.6508211e-05 -388.68676 0 205900 -388.68676 -388.68676 2.3617944e-07 1.4048027e-06 -8.4186245e-07 1.4559806e-07 -388.68676 0 206000 -388.68676 -388.68676 -3.2817301e-09 -8.5147796e-09 -3.3143762e-09 1.9839654e-09 -388.68676 0 206084 -388.68676 -388.68676 3.7599778e-09 6.77134e-09 -2.3527641e-09 6.8613576e-09 -388.68676 0 Loop time of 0.959634 on 1 procs for 933 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 = -388.680930553 -388.686755136 -388.686755136 Force two-norm initial, final = 0.481562 1.29925e-11 Force max component initial, final = 0.391555 8.29915e-12 Final line search alpha, max atom move = 1 8.29915e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7018 | 0.7018 | 0.7018 | 0.0 | 73.13 Neigh | 0.14548 | 0.14548 | 0.14548 | 0.0 | 15.16 Comm | 0.033038 | 0.033038 | 0.033038 | 0.0 | 3.44 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00097799 | 0.00097799 | 0.00097799 | 0.0 | 0.10 Other | | 0.07815 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 262 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206084 -388.73674 -388.73674 -250.99975 -182.11609 -67.219026 -503.66412 -388.73674 0 206100 -388.74241 -388.74241 12.553903 25.114932 32.479113 -19.932334 -388.74241 0 206200 -388.74496 -388.74496 -15.208282 -12.25344 -34.02126 0.64985449 -388.74496 0 206300 -388.74511 -388.74511 6.6031641 -2.365803 5.2135708 16.961725 -388.74511 0 206400 -388.74513 -388.74513 5.4530445 5.0558297 4.6125407 6.6907632 -388.74513 0 206500 -388.74513 -388.74513 0.56436457 -0.48294594 1.2097858 0.9662539 -388.74513 0 206600 -388.74513 -388.74513 1.3822812 1.7651162 0.52940859 1.8523188 -388.74513 0 206700 -388.74513 -388.74513 0.23744003 0.12983101 0.079912812 0.50257626 -388.74513 0 206800 -388.74513 -388.74513 -0.55914273 -0.5244855 -0.62858902 -0.52435368 -388.74513 0 206900 -388.74513 -388.74513 -0.060809962 -0.14489698 -0.0072712951 -0.030261612 -388.74513 0 207000 -388.74513 -388.74513 -0.092858593 0.12433682 -0.20956671 -0.19334589 -388.74513 0 207100 -388.74513 -388.74513 -0.021176782 -0.0066700291 -0.022846931 -0.034013385 -388.74513 0 207200 -388.74513 -388.74513 -0.0045405699 -0.0036889844 -0.0047918053 -0.0051409201 -388.74513 0 207300 -388.74513 -388.74513 0.00066801985 -0.0018015908 0.0029906699 0.00081498038 -388.74513 0 207400 -388.74513 -388.74513 -0.00022214528 0.0013964805 0.0012048827 -0.003267799 -388.74513 0 207500 -388.74513 -388.74513 -7.8892745e-08 7.5912975e-08 -7.0304431e-08 -2.4228678e-07 -388.74513 0 207513 -388.74513 -388.74513 1.8062858e-07 1.2373884e-06 -8.34756e-07 1.3925331e-07 -388.74513 0 Loop time of 1.69016 on 1 procs for 1429 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 = -388.736743999 -388.745134163 -388.745134163 Force two-norm initial, final = 0.677594 5.22655e-08 Force max component initial, final = 0.608629 1.1784e-08 Final line search alpha, max atom move = 1 1.1784e-08 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2034 | 1.2034 | 1.2034 | 0.0 | 71.20 Neigh | 0.2147 | 0.2147 | 0.2147 | 0.0 | 12.70 Comm | 0.10839 | 0.10839 | 0.10839 | 0.0 | 6.41 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.02 Modify | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.09 Other | | 0.1619 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 400 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207513 -388.81948 -388.81948 -263.78074 -93.715277 -45.810011 -651.81694 -388.81948 0 207600 -388.82816 -388.82816 -7.5092226 -12.600969 -7.8156168 -2.1110815 -388.82816 0 207700 -388.82834 -388.82834 1.5046445 -0.31451639 3.556973 1.2714769 -388.82834 0 207800 -388.82834 -388.82834 0.00012131897 0.0016372189 0.0040609294 -0.0053341914 -388.82834 0 207900 -388.82834 -388.82834 -6.5076248e-05 -0.0001448652 -0.00014547878 9.5115238e-05 -388.82834 0 208000 -388.82834 -388.82834 -2.9031022e-08 -4.439218e-08 -1.6424859e-08 -2.6276028e-08 -388.82834 0 208026 -388.82834 -388.82834 2.7971845e-09 4.851092e-09 1.0915128e-09 2.4489486e-09 -388.82834 0 Loop time of 0.471698 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.819481914 -388.82833811 -388.82833811 Force two-norm initial, final = 0.82631 7.92225e-12 Force max component initial, final = 0.786848 5.85032e-12 Final line search alpha, max atom move = 1 5.85032e-12 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36562 | 0.36562 | 0.36562 | 0.0 | 77.51 Neigh | 0.045977 | 0.045977 | 0.045977 | 0.0 | 9.75 Comm | 0.016499 | 0.016499 | 0.016499 | 0.0 | 3.50 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.11 Other | | 0.04297 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208026 -388.92197 -388.92197 -234.95372 -14.975008 -12.209356 -677.67679 -388.92197 0 208100 -388.92958 -388.92958 -7.4008293 -28.679024 -20.740626 27.217162 -388.92958 0 208200 -388.92971 -388.92971 -1.9888126 -2.3812972 -2.1402833 -1.4448575 -388.92971 0 208300 -388.92971 -388.92971 -1.2149421 -2.4008268 -1.0326425 -0.21135685 -388.92971 0 208400 -388.92971 -388.92971 -0.013241793 -0.012954761 -0.025272612 -0.0014980069 -388.92971 0 208500 -388.92971 -388.92971 -0.025481853 -0.022527818 -0.027053194 -0.026864546 -388.92971 0 208600 -388.92971 -388.92971 -0.00080934134 -0.0017119099 -0.00097380945 0.00025769538 -388.92971 0 208700 -388.92971 -388.92971 -6.8200692e-07 5.3713933e-06 -2.6898948e-06 -4.7275193e-06 -388.92971 0 208741 -388.92971 -388.92971 1.1662111e-06 1.9021672e-06 4.8524423e-07 1.1112218e-06 -388.92971 0 Loop time of 0.658221 on 1 procs for 715 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 = -388.921966334 -388.929713727 -388.929713727 Force two-norm initial, final = 0.850265 3.26655e-09 Force max component initial, final = 0.81739 2.29238e-09 Final line search alpha, max atom move = 1 2.29238e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53546 | 0.53546 | 0.53546 | 0.0 | 81.35 Neigh | 0.040931 | 0.040931 | 0.040931 | 0.0 | 6.22 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 3.27 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.11 Other | | 0.05944 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208741 -389.03437 -389.03437 -220.89987 2.0710426 -4.9614454 -659.8092 -389.03437 0 208800 -389.04108 -389.04108 -60.501173 -70.101735 -99.147606 -12.254177 -389.04108 0 208900 -389.0414 -389.0414 0.19067592 0.75425479 3.7928512 -3.9750782 -389.0414 0 209000 -389.0414 -389.0414 -0.54359603 -1.3030484 0.43011622 -0.75785588 -389.0414 0 209100 -389.0414 -389.0414 0.0016895723 0.0056734358 -0.022916062 0.022311343 -389.0414 0 209200 -389.0414 -389.0414 -0.0034162065 -0.00055570371 -0.00053053805 -0.0091623776 -389.0414 0 209300 -389.0414 -389.0414 0.010799198 0.041269871 0.02263469 -0.031506965 -389.0414 0 209400 -389.0414 -389.0414 0.0018907283 0.0019652521 -0.00073076054 0.0044376933 -389.0414 0 209473 -389.0414 -389.0414 -0.013808311 -0.015144877 -0.014404175 -0.011875881 -389.0414 0 Loop time of 0.718248 on 1 procs for 732 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 = -389.034372513 -389.04140337 -389.04140337 Force two-norm initial, final = 0.832392 2.8994e-05 Force max component initial, final = 0.795368 1.82433e-05 Final line search alpha, max atom move = 1 1.82433e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55902 | 0.55902 | 0.55902 | 0.0 | 77.83 Neigh | 0.073799 | 0.073799 | 0.073799 | 0.0 | 10.27 Comm | 0.023484 | 0.023484 | 0.023484 | 0.0 | 3.27 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.11 Other | | 0.06104 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 209473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209473 -389.14983 -389.14983 -213.00198 0.56499875 -14.603112 -624.96783 -389.14983 0 209500 -389.15566 -389.15566 8.0167269 11.424266 -5.3910787 18.016993 -389.15566 0 209600 -389.15612 -389.15612 0.20955362 -0.13362519 0.69500881 0.067277234 -389.15612 0 209700 -389.15612 -389.15612 -0.29676107 -0.26490449 -1.1853468 0.55996807 -389.15612 0 209800 -389.15612 -389.15612 0.19780347 0.17799091 0.20387973 0.21153978 -389.15612 0 209900 -389.15612 -389.15612 0.14512571 0.2271374 -0.0031421294 0.21138186 -389.15612 0 210000 -389.15612 -389.15612 0.0046639146 0.0051051194 0.0043114826 0.0045751418 -389.15612 0 210100 -389.15612 -389.15612 3.8507093e-05 4.0847914e-05 3.3437307e-05 4.1236059e-05 -389.15612 0 210200 -389.15612 -389.15612 -9.5434545e-09 3.5304345e-08 -5.7733277e-08 -6.2014317e-09 -389.15612 0 210300 -389.15612 -389.15612 -2.9347886e-09 -5.49263e-09 1.1584384e-09 -4.4701743e-09 -389.15612 0 Loop time of 0.750197 on 1 procs for 827 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 = -389.149828347 -389.156124156 -389.156124156 Force two-norm initial, final = 0.793591 1.55077e-11 Force max component initial, final = 0.753032 6.61392e-12 Final line search alpha, max atom move = 1 6.61392e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61614 | 0.61614 | 0.61614 | 0.0 | 82.13 Neigh | 0.038024 | 0.038024 | 0.038024 | 0.0 | 5.07 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 3.18 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.11 Other | | 0.07115 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210300 -389.25967 -389.25967 -212.88547 -30.339692 -27.701854 -580.61486 -389.25967 0 210400 -389.26513 -389.26513 -5.5170188 -5.1186273 -9.9217473 -1.510682 -389.26513 0 210500 -389.26516 -389.26516 6.9472895 8.4842239 9.530791 2.8268536 -389.26516 0 210600 -389.26517 -389.26517 -0.76930614 -1.8439494 -1.2920829 0.82811391 -389.26517 0 210700 -389.26517 -389.26517 -0.0050942599 0.010614221 -0.20507175 0.17917475 -389.26517 0 210800 -389.26517 -389.26517 0.00057129538 0.0014032253 -0.018528442 0.018839103 -389.26517 0 210900 -389.26517 -389.26517 0.00010836943 8.8351696e-05 0.0001246001 0.0001121565 -389.26517 0 210998 -389.26517 -389.26517 -2.9739475e-08 -1.1309076e-08 -5.7909706e-08 -1.9999644e-08 -389.26517 0 Loop time of 1.2739 on 1 procs for 698 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259673723 -389.265167463 -389.265167463 Force two-norm initial, final = 0.740459 1.35784e-10 Force max component initial, final = 0.699345 6.97274e-11 Final line search alpha, max atom move = 1 6.97274e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85495 | 0.85495 | 0.85495 | 0.0 | 67.11 Neigh | 0.20302 | 0.20302 | 0.20302 | 0.0 | 15.94 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 9.01 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.05 Other | | 0.1004 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 180 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 : 210998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210998 -389.35754 -389.35754 -241.51432 -119.88294 -41.81617 -562.84385 -389.35754 0 211000 -389.35784 -389.35784 -24.750226 -58.166466 -78.246833 62.162622 -389.35784 0 211100 -389.36263 -389.36263 3.5259723 3.3758574 3.5479865 3.654073 -389.36263 0 211200 -389.36264 -389.36264 -0.88851928 -1.107034 -1.0040462 -0.55447764 -389.36264 0 211300 -389.36264 -389.36264 -0.57821478 0.15124622 -1.0826619 -0.80322863 -389.36264 0 211400 -389.36264 -389.36264 -0.020949625 -0.040622413 0.0073527364 -0.029579197 -389.36264 0 211500 -389.36264 -389.36264 -4.0782471e-05 0.0001177984 -0.00045463691 0.0002144911 -389.36264 0 211531 -389.36264 -389.36264 1.9884932e-05 -2.0694836e-05 3.0854389e-05 4.9495243e-05 -389.36264 0 Loop time of 0.736413 on 1 procs for 533 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 = -389.35754133 -389.362639156 -389.362639156 Force two-norm initial, final = 0.730593 2.25099e-07 Force max component initial, final = 0.677724 5.96114e-08 Final line search alpha, max atom move = 1 5.96114e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56944 | 0.56944 | 0.56944 | 0.0 | 77.33 Neigh | 0.06711 | 0.06711 | 0.06711 | 0.0 | 9.11 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 4.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.09 Other | | 0.06828 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 94 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211531 -389.43981 -389.43981 -228.0596 -161.89105 -28.404656 -493.88308 -389.43981 0 211600 -389.44369 -389.44369 3.6140387 4.5202732 3.4291901 2.8926528 -389.44369 0 211700 -389.44374 -389.44374 -0.34422074 -0.38635544 0.54168612 -1.1879929 -389.44374 0 211800 -389.44374 -389.44374 -2.1381237 -2.3409091 -3.0494498 -1.0240122 -389.44374 0 211900 -389.44374 -389.44374 -0.61530199 -0.68777612 -0.52406421 -0.63406564 -389.44374 0 212000 -389.44374 -389.44374 -0.0016616453 -0.0018179763 -0.0012477093 -0.0019192502 -389.44374 0 212009 -389.44374 -389.44374 4.0206508e-05 -0.00010802455 0.00026015022 -3.1506145e-05 -389.44374 0 Loop time of 0.465436 on 1 procs for 478 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.439813753 -389.443742283 -389.443742283 Force two-norm initial, final = 0.656891 8.42771e-07 Force max component initial, final = 0.594479 3.13004e-07 Final line search alpha, max atom move = 1 3.13004e-07 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37741 | 0.37741 | 0.37741 | 0.0 | 81.09 Neigh | 0.023899 | 0.023899 | 0.023899 | 0.0 | 5.13 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.38 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.0477 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212009 -389.50079 -389.50079 -158.06572 -169.69382 15.586239 -320.08957 -389.50079 0 212100 -389.50269 -389.50269 10.484993 17.682923 21.336491 -7.5644359 -389.50269 0 212200 -389.5027 -389.5027 0.2244504 0.10715832 0.096927544 0.46926533 -389.5027 0 212300 -389.5027 -389.5027 0.0035592408 -0.056569524 -0.04491986 0.11216711 -389.5027 0 212400 -389.5027 -389.5027 0.0019119203 0.0016993984 0.0032006264 0.00083573602 -389.5027 0 212442 -389.5027 -389.5027 0.00036745787 0.00088510971 -0.0010867688 0.0013040327 -389.5027 0 Loop time of 0.472009 on 1 procs for 433 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 = -389.500786406 -389.502700382 -389.502700382 Force two-norm initial, final = 0.458922 2.59832e-06 Force max component initial, final = 0.385164 1.5693e-06 Final line search alpha, max atom move = 1 1.5693e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35687 | 0.35687 | 0.35687 | 0.0 | 75.61 Neigh | 0.055098 | 0.055098 | 0.055098 | 0.0 | 11.67 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 3.46 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.11 Other | | 0.04313 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212442 -389.53594 -389.53594 -66.395468 -144.09609 59.646886 -114.7372 -389.53594 0 212500 -389.53638 -389.53638 3.4039869 1.8044749 3.7524817 4.6550041 -389.53638 0 212600 -389.53639 -389.53639 -0.075234049 -0.38776325 -0.42491846 0.58697957 -389.53639 0 212700 -389.53639 -389.53639 0.14997166 0.29492621 -0.074499231 0.229488 -389.53639 0 212800 -389.53639 -389.53639 1.2789519 1.3631878 1.4271611 1.0465069 -389.53639 0 212900 -389.53639 -389.53639 -0.00077466306 -0.00039105982 -0.002590323 0.00065739367 -389.53639 0 213000 -389.53639 -389.53639 -7.6429663e-06 -2.0305707e-05 0.00016460973 -0.00016723292 -389.53639 0 213100 -389.53639 -389.53639 -1.6529076e-07 -2.7847736e-07 -9.9101313e-08 -1.182936e-07 -389.53639 0 213197 -389.53639 -389.53639 -1.1124853e-08 -1.4376087e-08 -8.3395386e-09 -1.0658934e-08 -389.53639 0 Loop time of 0.657416 on 1 procs for 755 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.535942719 -389.536388212 -389.536388212 Force two-norm initial, final = 0.243531 3.4424e-11 Force max component initial, final = 0.173354 1.7296e-11 Final line search alpha, max atom move = 1 1.7296e-11 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56273 | 0.56273 | 0.56273 | 0.0 | 85.60 Neigh | 0.004061 | 0.004061 | 0.004061 | 0.0 | 0.62 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 3.15 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.13 Other | | 0.06894 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213197 -389.54652 -389.54652 38.45649 -69.751813 94.662263 90.45902 -389.54652 0 213200 -389.54654 -389.54654 10.216059 10.126622 10.120006 10.401549 -389.54654 0 213300 -389.54658 -389.54658 -0.18226105 -0.17410786 -0.13727873 -0.23539657 -389.54658 0 213400 -389.54658 -389.54658 -0.029069971 -0.025406165 -0.044066584 -0.017737164 -389.54658 0 213496 -389.54658 -389.54658 -0.010558514 -0.024715428 -0.014182943 0.0072228298 -389.54658 0 Loop time of 0.260633 on 1 procs for 299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546520455 -389.546577593 -389.546577593 Force two-norm initial, final = 0.178865 6.54141e-05 Force max component initial, final = 0.113872 2.97372e-05 Final line search alpha, max atom move = 1 2.97372e-05 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21709 | 0.21709 | 0.21709 | 0.0 | 83.29 Neigh | 0.0079217 | 0.0079217 | 0.0079217 | 0.0 | 3.04 Comm | 0.0085094 | 0.0085094 | 0.0085094 | 0.0 | 3.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.13 Other | | 0.02671 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213496 -389.53553 -389.53553 98.184614 -17.489705 114.39086 197.65268 -389.53553 0 213500 -389.53567 -389.53567 -36.500875 -171.22788 -84.998905 146.72416 -389.53567 0 213600 -389.53593 -389.53593 -2.4387679 -1.4301386 -1.4619764 -4.4241888 -389.53593 0 213700 -389.53593 -389.53593 -0.24781752 -0.40488983 0.15535159 -0.49391432 -389.53593 0 213800 -389.53593 -389.53593 -0.22557144 0.30326875 -0.52998426 -0.44999882 -389.53593 0 213900 -389.53593 -389.53593 -3.0960552e-05 0.00055835824 -0.00032929106 -0.00032194883 -389.53593 0 213944 -389.53593 -389.53593 3.4714043e-05 -0.00029778578 0.00010243258 0.00029949534 -389.53593 0 Loop time of 0.494563 on 1 procs for 448 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 = -389.535529371 -389.53593301 -389.53593301 Force two-norm initial, final = 0.282331 6.38598e-07 Force max component initial, final = 0.237774 3.6027e-07 Final line search alpha, max atom move = 1 3.6027e-07 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42389 | 0.42389 | 0.42389 | 0.0 | 85.71 Neigh | 0.014281 | 0.014281 | 0.014281 | 0.0 | 2.89 Comm | 0.01338 | 0.01338 | 0.01338 | 0.0 | 2.71 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.03 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.11 Other | | 0.04236 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213944 -389.49881 -389.49881 61.233307 12.560655 32.884686 138.25458 -389.49881 0 214000 -389.49929 -389.49929 -0.37775828 -2.3697143 -4.6213954 5.8578349 -389.49929 0 214100 -389.49929 -389.49929 0.95251147 1.746192 0.85687788 0.25446457 -389.49929 0 214200 -389.49929 -389.49929 0.27110344 0.065504352 0.42084036 0.3269656 -389.49929 0 214300 -389.49929 -389.49929 0.07704465 0.0056420928 -0.11263448 0.33812633 -389.49929 0 214329 -389.49929 -389.49929 -0.0054921173 -0.0047064782 -0.009427385 -0.0023424886 -389.49929 0 Loop time of 0.376847 on 1 procs for 385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498810772 -389.499290947 -389.499290947 Force two-norm initial, final = 0.190323 3.75732e-05 Force max component initial, final = 0.166338 1.13431e-05 Final line search alpha, max atom move = 1 1.13431e-05 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30838 | 0.30838 | 0.30838 | 0.0 | 81.83 Neigh | 0.014958 | 0.014958 | 0.014958 | 0.0 | 3.97 Comm | 0.012519 | 0.012519 | 0.012519 | 0.0 | 3.32 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.13 Other | | 0.04043 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214329 -389.46388 -389.46388 138.91907 16.361305 112.68254 287.71335 -389.46388 0 214400 -389.46496 -389.46496 -0.062188772 0.43426149 3.8041462 -4.424974 -389.46496 0 214500 -389.46496 -389.46496 0.054341761 0.11164175 0.031347581 0.020035955 -389.46496 0 214600 -389.46496 -389.46496 -0.0022775444 -0.0099430111 -0.0036586547 0.0067690327 -389.46496 0 214700 -389.46496 -389.46496 -4.365107e-05 -6.0723562e-05 -2.8397746e-05 -4.1831903e-05 -389.46496 0 214800 -389.46496 -389.46496 -1.0097112e-07 -8.1142004e-08 -1.1017156e-07 -1.115998e-07 -389.46496 0 214848 -389.46496 -389.46496 6.4782351e-09 2.7340599e-09 1.4962384e-08 1.7382619e-09 -389.46496 0 Loop time of 0.565756 on 1 procs for 519 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 = -389.463882054 -389.464963045 -389.464963045 Force two-norm initial, final = 0.389676 1.91936e-11 Force max component initial, final = 0.346179 1.80048e-11 Final line search alpha, max atom move = 1 1.80048e-11 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44643 | 0.44643 | 0.44643 | 0.0 | 78.91 Neigh | 0.016924 | 0.016924 | 0.016924 | 0.0 | 2.99 Comm | 0.016365 | 0.016365 | 0.016365 | 0.0 | 2.89 Output | 0.011877 | 0.011877 | 0.011877 | 0.0 | 2.10 Modify | 0.012826 | 0.012826 | 0.012826 | 0.0 | 2.27 Other | | 0.06133 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 214848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214848 -389.41742 -389.41742 103.60137 -31.718767 95.587621 246.93525 -389.41742 0 214900 -389.41847 -389.41847 -0.06294271 0.4692573 1.4185012 -2.0765866 -389.41847 0 215000 -389.41848 -389.41848 0.25884555 0.24483611 -0.6275919 1.1592925 -389.41848 0 215100 -389.41848 -389.41848 0.037592911 0.080254059 0.018093237 0.014431437 -389.41848 0 215200 -389.41848 -389.41848 6.3921404e-06 1.1512151e-05 -2.0549977e-06 9.7192682e-06 -389.41848 0 215300 -389.41848 -389.41848 5.5237074e-09 6.6389809e-08 -1.087264e-07 5.8907708e-08 -389.41848 0 215400 -389.41848 -389.41848 6.7455027e-09 6.1145088e-09 5.9448019e-09 8.1771973e-09 -389.41848 0 215412 -389.41848 -389.41848 1.3611932e-11 -9.4567281e-09 1.3903572e-09 8.1072066e-09 -389.41848 0 Loop time of 0.604946 on 1 procs for 564 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 = -389.417419703 -389.41848035 -389.41848035 Force two-norm initial, final = 0.342825 1.58468e-11 Force max component initial, final = 0.297158 1.13827e-11 Final line search alpha, max atom move = 1 1.13827e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51104 | 0.51104 | 0.51104 | 0.0 | 84.48 Neigh | 0.021297 | 0.021297 | 0.021297 | 0.0 | 3.52 Comm | 0.017252 | 0.017252 | 0.017252 | 0.0 | 2.85 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.11 Other | | 0.05454 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 215412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215412 -389.36489 -389.36489 80.650142 -45.862233 64.795691 223.01697 -389.36489 0 215500 -389.36584 -389.36584 -1.7775063 -2.9293009 -0.37844274 -2.0247752 -389.36584 0 215600 -389.36584 -389.36584 -0.062539798 1.0530372 -0.21182779 -1.0288288 -389.36584 0 215700 -389.36584 -389.36584 -0.12831908 -0.25617336 0.069776784 -0.19856066 -389.36584 0 215800 -389.36584 -389.36584 0.0089592415 -0.016866174 0.033871964 0.0098719351 -389.36584 0 215900 -389.36584 -389.36584 0.00029714455 0.00029089845 0.00020029476 0.00040024044 -389.36584 0 216000 -389.36584 -389.36584 4.039932e-06 5.1023115e-06 3.7429202e-06 3.2745644e-06 -389.36584 0 216100 -389.36584 -389.36584 8.9711761e-07 -7.741928e-07 4.3326361e-06 -8.6709044e-07 -389.36584 0 216189 -389.36584 -389.36584 -1.1309241e-08 -1.0661266e-07 1.1278303e-07 -4.0098089e-08 -389.36584 0 Loop time of 0.781647 on 1 procs for 777 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 = -389.364886395 -389.36583907 -389.36583907 Force two-norm initial, final = 0.307177 2.01171e-10 Force max component initial, final = 0.268404 1.35748e-10 Final line search alpha, max atom move = 1 1.35748e-10 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66159 | 0.66159 | 0.66159 | 0.0 | 84.64 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 2.47 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 3.01 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.12 Other | | 0.07616 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216189 -389.31302 -389.31302 132.48453 57.294255 48.74264 291.41668 -389.31302 0 216200 -389.31399 -389.31399 7.2088655 15.20493 10.966802 -4.5451355 -389.31399 0 216300 -389.31417 -389.31417 -7.9438451 -6.5263244 -9.6794587 -7.6257521 -389.31417 0 216400 -389.31418 -389.31418 -0.020488704 -0.14459639 0.034002869 0.049127408 -389.31418 0 216500 -389.31418 -389.31418 -0.0012520075 0.010933561 -0.020087473 0.0053978894 -389.31418 0 216600 -389.31418 -389.31418 -0.00038304681 -0.013624439 -0.016930111 0.02940541 -389.31418 0 216700 -389.31418 -389.31418 -1.5210774e-05 3.6100167e-05 -9.6671742e-05 1.4939254e-05 -389.31418 0 216800 -389.31418 -389.31418 -3.0305083e-07 -1.2167851e-06 -5.7716762e-07 8.8480025e-07 -389.31418 0 216900 -389.31418 -389.31418 -3.3700673e-09 -2.2999453e-08 4.5109865e-09 8.3782645e-09 -389.31418 0 216905 -389.31418 -389.31418 1.2974794e-08 1.3250998e-08 9.0784149e-09 1.6594968e-08 -389.31418 0 Loop time of 0.7609 on 1 procs for 716 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 = -389.313023186 -389.314180204 -389.314180204 Force two-norm initial, final = 0.380448 2.89159e-11 Force max component initial, final = 0.350755 1.99725e-11 Final line search alpha, max atom move = 1 1.99725e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61918 | 0.61918 | 0.61918 | 0.0 | 81.37 Neigh | 0.033875 | 0.033875 | 0.033875 | 0.0 | 4.45 Comm | 0.036113 | 0.036113 | 0.036113 | 0.0 | 4.75 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.10 Other | | 0.07078 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216905 -389.2687 -389.2687 171.24772 139.95104 42.878794 330.91334 -389.2687 0 217000 -389.26974 -389.26974 5.1522088 2.6191795 6.351359 6.4860877 -389.26974 0 217100 -389.26974 -389.26974 1.5747044 -0.53875024 0.73924981 4.5236135 -389.26974 0 217200 -389.26975 -389.26975 0.45659581 -0.04510953 0.65813132 0.75676563 -389.26975 0 217300 -389.26975 -389.26975 -0.2733815 -0.23180407 -0.32021644 -0.268124 -389.26975 0 217400 -389.26975 -389.26975 -0.0041819313 0.0017190755 -0.012656927 -0.0016079421 -389.26975 0 217500 -389.26975 -389.26975 -4.1804785e-06 3.4930533e-05 -0.00014458911 9.7117146e-05 -389.26975 0 217600 -389.26975 -389.26975 1.0453583e-07 3.0184859e-08 9.1647422e-08 1.917752e-07 -389.26975 0 217700 -389.26975 -389.26975 5.1879703e-09 1.543062e-08 -5.4034799e-09 5.5367703e-09 -389.26975 0 217722 -389.26975 -389.26975 1.1030299e-09 1.5380605e-09 6.800092e-10 1.09102e-09 -389.26975 0 Loop time of 0.751961 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 = -389.268697584 -389.269745886 -389.269745886 Force two-norm initial, final = 0.44627 4.07038e-12 Force max component initial, final = 0.398359 1.85171e-12 Final line search alpha, max atom move = 1 1.85171e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62622 | 0.62622 | 0.62622 | 0.0 | 83.28 Neigh | 0.021539 | 0.021539 | 0.021539 | 0.0 | 2.86 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 3.23 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.00092077 | 0.00092077 | 0.00092077 | 0.0 | 0.12 Other | | 0.07877 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217722 -389.23448 -389.23448 198.25076 198.18129 39.844379 356.72663 -389.23448 0 217800 -389.23537 -389.23537 1.0581509 0.29142292 2.7007953 0.18223456 -389.23537 0 217900 -389.23539 -389.23539 -0.0055257524 0.024835689 -0.027792013 -0.013620933 -389.23539 0 218000 -389.23539 -389.23539 0.013725314 0.017145375 0.010476336 0.013554231 -389.23539 0 218100 -389.23539 -389.23539 0.015207052 0.015987389 0.01376545 0.015868317 -389.23539 0 218200 -389.23539 -389.23539 1.2464972e-05 -0.00016655813 8.7198147e-05 0.0001167549 -389.23539 0 218300 -389.23539 -389.23539 3.1814083e-06 3.8948719e-06 5.290034e-06 3.5931904e-07 -389.23539 0 218400 -389.23539 -389.23539 1.0158989e-08 3.016238e-08 -6.9650871e-08 6.9965457e-08 -389.23539 0 218500 -389.23539 -389.23539 1.9093016e-08 8.6963543e-09 3.3183898e-08 1.5398794e-08 -389.23539 0 218534 -389.23539 -389.23539 -8.9342038e-10 -1.1915493e-09 1.6723544e-09 -3.1610662e-09 -389.23539 0 Loop time of 0.772368 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234484078 -389.235385276 -389.235385276 Force two-norm initial, final = 0.499657 6.65543e-12 Force max component initial, final = 0.429529 3.80607e-12 Final line search alpha, max atom move = 1 3.80607e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64083 | 0.64083 | 0.64083 | 0.0 | 82.97 Neigh | 0.023513 | 0.023513 | 0.023513 | 0.0 | 3.04 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 3.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.13 Other | | 0.08169 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218534 -389.20988 -389.20988 209.09815 210.29358 35.040728 381.96013 -389.20988 0 218600 -389.21073 -389.21073 7.9409561 4.3762852 12.183553 7.2630305 -389.21073 0 218700 -389.21074 -389.21074 -0.8900878 -0.66677083 -0.82592437 -1.1775682 -389.21074 0 218800 -389.21074 -389.21074 0.0069159125 -0.4727062 0.73741294 -0.243959 -389.21074 0 218900 -389.21074 -389.21074 -0.0085799301 0.021255321 0.0010419704 -0.048037082 -389.21074 0 219000 -389.21074 -389.21074 -0.0022585042 -0.002148075 -0.0021593644 -0.0024680733 -389.21074 0 219035 -389.21074 -389.21074 7.2422432e-05 8.2666081e-05 5.2201054e-05 8.2400161e-05 -389.21074 0 Loop time of 0.470537 on 1 procs for 501 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 = -389.20987687 -389.210737732 -389.210737732 Force two-norm initial, final = 0.530862 1.62953e-07 Force max component initial, final = 0.460029 9.95712e-08 Final line search alpha, max atom move = 1 9.95712e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38148 | 0.38148 | 0.38148 | 0.0 | 81.07 Neigh | 0.02532 | 0.02532 | 0.02532 | 0.0 | 5.38 Comm | 0.015401 | 0.015401 | 0.015401 | 0.0 | 3.27 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04765 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 47 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 : 219035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219035 -389.19362 -389.19362 177.96946 123.48354 30.21452 380.2103 -389.19362 0 219100 -389.19433 -389.19433 -5.4186018 -3.1857317 -6.6636367 -6.4064372 -389.19433 0 219200 -389.19436 -389.19436 -0.37421921 -0.38311415 0.30457117 -1.0441147 -389.19436 0 219300 -389.19436 -389.19436 -0.0047642938 -0.023026783 0.14735986 -0.13862596 -389.19436 0 219400 -389.19436 -389.19436 0.0029804743 -0.012177153 -0.04282396 0.063942535 -389.19436 0 219500 -389.19436 -389.19436 0.026360255 0.029169086 0.023998746 0.025912934 -389.19436 0 219557 -389.19436 -389.19436 -0.0022883547 -0.0024029428 -0.0019526234 -0.0025094979 -389.19436 0 Loop time of 0.510076 on 1 procs for 522 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193617393 -389.194356527 -389.194356527 Force two-norm initial, final = 0.485626 4.81427e-06 Force max component initial, final = 0.458041 3.02279e-06 Final line search alpha, max atom move = 1 3.02279e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40764 | 0.40764 | 0.40764 | 0.0 | 79.92 Neigh | 0.030769 | 0.030769 | 0.030769 | 0.0 | 6.03 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 3.48 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.11 Other | | 0.05322 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 219557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219557 -389.18481 -389.18481 133.74721 8.793106 23.569668 368.87887 -389.18481 0 219600 -389.18542 -389.18542 2.5087173 2.7014653 4.5345124 0.29017402 -389.18542 0 219700 -389.18547 -389.18547 -0.11810575 -0.15086543 -0.1743579 -0.029093924 -389.18547 0 219800 -389.18547 -389.18547 -0.7492648 -0.71460481 -0.974707 -0.55848259 -389.18547 0 219900 -389.18547 -389.18547 -0.044730031 0.05454568 0.037220163 -0.22595593 -389.18547 0 220000 -389.18547 -389.18547 0.00063754752 0.0049331958 -0.0015525631 -0.0014679901 -389.18547 0 220044 -389.18547 -389.18547 -4.6835982e-05 -0.00028640504 5.0997333e-05 9.4899765e-05 -389.18547 0 Loop time of 0.493281 on 1 procs for 487 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18480953 -389.185468641 -389.185468641 Force two-norm initial, final = 0.447515 1.37729e-06 Force max component initial, final = 0.44449 4.37439e-07 Final line search alpha, max atom move = 1 4.37439e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38831 | 0.38831 | 0.38831 | 0.0 | 78.72 Neigh | 0.037677 | 0.037677 | 0.037677 | 0.0 | 7.64 Comm | 0.017468 | 0.017468 | 0.017468 | 0.0 | 3.54 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.12 Other | | 0.04913 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220044 -389.18417 -389.18417 97.974501 -66.154761 25.008571 335.06969 -389.18417 0 220100 -389.18467 -389.18467 8.855404 5.6662414 9.8217865 11.078184 -389.18467 0 220200 -389.18472 -389.18472 -1.0358179 -2.9783245 1.5892294 -1.7183584 -389.18472 0 220300 -389.18473 -389.18473 -0.35163157 1.5478565 -1.3070337 -1.2957175 -389.18473 0 220400 -389.18473 -389.18473 -0.0083637184 -0.065439386 -0.11166718 0.15201542 -389.18473 0 220500 -389.18473 -389.18473 -0.0048568032 -0.017920064 -0.0025121693 0.0058618236 -389.18473 0 220600 -389.18473 -389.18473 -0.0002674119 -0.00042585452 -0.00061101832 0.00023463713 -389.18473 0 220700 -389.18473 -389.18473 -1.9858874e-06 -4.9738467e-06 2.5178907e-06 -3.5017061e-06 -389.18473 0 220800 -389.18473 -389.18473 1.2642082e-07 -1.3284693e-07 5.3428877e-07 -2.2179371e-08 -389.18473 0 220890 -389.18473 -389.18473 1.0159079e-09 2.206017e-09 5.3204113e-11 7.8850257e-10 -389.18473 0 Loop time of 0.950419 on 1 procs for 846 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 = -389.184173948 -389.184725951 -389.184725951 Force two-norm initial, final = 0.414426 5.50164e-12 Force max component initial, final = 0.40382 2.65951e-12 Final line search alpha, max atom move = 1 2.65951e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77176 | 0.77176 | 0.77176 | 0.0 | 81.20 Neigh | 0.048439 | 0.048439 | 0.048439 | 0.0 | 5.10 Comm | 0.028857 | 0.028857 | 0.028857 | 0.0 | 3.04 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.11 Other | | 0.1002 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220890 -389.19277 -389.19277 72.949276 -87.621933 30.959882 275.50988 -389.19277 0 220900 -389.19301 -389.19301 12.934378 11.329705 11.629359 15.84407 -389.19301 0 221000 -389.19316 -389.19316 -0.16537627 -2.1365034 -0.46429883 2.1046734 -389.19316 0 221100 -389.19316 -389.19316 -0.053339917 0.23741278 -0.26850422 -0.1289283 -389.19316 0 221200 -389.19316 -389.19316 -0.31027212 -0.00084891166 -0.9829517 0.052984246 -389.19316 0 221300 -389.19316 -389.19316 -0.0023475088 -0.0040036101 0.0048884333 -0.0079273497 -389.19316 0 221400 -389.19316 -389.19316 3.2654168e-05 0.00010248047 0.00010693998 -0.00011145795 -389.19316 0 221500 -389.19316 -389.19316 8.1915933e-05 4.828343e-05 9.38544e-05 0.00010360997 -389.19316 0 221600 -389.19316 -389.19316 -2.7806739e-06 -2.8661321e-06 -3.6405801e-06 -1.8353097e-06 -389.19316 0 221700 -389.19316 -389.19316 4.4124474e-09 -7.0236194e-09 1.4674355e-08 5.5866068e-09 -389.19316 0 221800 -389.19316 -389.19316 -4.9579619e-10 -1.8543223e-09 -1.1010544e-09 1.4679881e-09 -389.19316 0 221871 -389.19316 -389.19316 -1.5680575e-08 -2.4532271e-08 -1.6698517e-08 -5.8109368e-09 -389.19316 0 Loop time of 1.04816 on 1 procs for 981 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 = -389.192766534 -389.193163147 -389.193163147 Force two-norm initial, final = 0.352554 3.72112e-11 Force max component initial, final = 0.332084 2.95791e-11 Final line search alpha, max atom move = 1 2.95791e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8915 | 0.8915 | 0.8915 | 0.0 | 85.05 Neigh | 0.028565 | 0.028565 | 0.028565 | 0.0 | 2.73 Comm | 0.031088 | 0.031088 | 0.031088 | 0.0 | 2.97 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.11 Other | | 0.09562 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221871 -389.20905 -389.20905 24.050416 -118.07783 36.985782 153.24329 -389.20905 0 221900 -389.20933 -389.20933 1.2420735 0.0085432145 1.9294666 1.7882107 -389.20933 0 222000 -389.20934 -389.20934 -0.19329728 -0.21659026 -0.16026415 -0.20303743 -389.20934 0 222100 -389.20934 -389.20934 -0.004671332 -0.0046126313 -0.0094543634 5.299856e-05 -389.20934 0 222200 -389.20934 -389.20934 -0.0051165231 -0.0049081109 -0.0068052105 -0.003636248 -389.20934 0 222300 -389.20934 -389.20934 -4.9292336e-08 -1.4227053e-06 -1.1718701e-06 2.4466984e-06 -389.20934 0 222400 -389.20934 -389.20934 -1.1544592e-07 -1.1704159e-07 -1.2669018e-07 -1.0260599e-07 -389.20934 0 222478 -389.20934 -389.20934 -8.6239093e-09 -2.9902288e-08 4.0892423e-09 -5.8682689e-11 -389.20934 0 Loop time of 0.909527 on 1 procs for 607 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 = -389.20905384 -389.209341587 -389.209341587 Force two-norm initial, final = 0.244164 3.68324e-11 Force max component initial, final = 0.18473 3.60558e-11 Final line search alpha, max atom move = 1 3.60558e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7783 | 0.7783 | 0.7783 | 0.0 | 85.57 Neigh | 0.013315 | 0.013315 | 0.013315 | 0.0 | 1.46 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 1.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.07 Other | | 0.09984 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222478 -389.23166 -389.23166 -21.723733 -123.9042 33.971344 24.761658 -389.23166 0 222500 -389.23212 -389.23212 -13.375989 -11.872014 -8.0548154 -20.201139 -389.23212 0 222600 -389.23213 -389.23213 0.010181782 0.012557783 0.0068467872 0.011140775 -389.23213 0 222663 -389.23213 -389.23213 -1.5121847e-05 9.4090764e-05 -0.00013724376 -2.2125464e-06 -389.23213 0 Loop time of 0.167746 on 1 procs for 185 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 = -389.231657251 -389.232125864 -389.232125864 Force two-norm initial, final = 0.176806 5.27072e-07 Force max component initial, final = 0.149367 1.6542e-07 Final line search alpha, max atom move = 1 1.6542e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13769 | 0.13769 | 0.13769 | 0.0 | 82.08 Neigh | 0.0075088 | 0.0075088 | 0.0075088 | 0.0 | 4.48 Comm | 0.0057333 | 0.0057333 | 0.0057333 | 0.0 | 3.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.11 Other | | 0.0166 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222663 -389.25909 -389.25909 -51.953427 -115.59844 23.600644 -63.862487 -389.25909 0 222700 -389.25971 -389.25971 -2.8970237 -5.4286264 1.9546226 -5.2170672 -389.25971 0 222800 -389.25972 -389.25972 1.8836377 2.0460026 2.1877104 1.4171999 -389.25972 0 222900 -389.25972 -389.25972 0.14135507 -0.57202889 0.31330724 0.68278685 -389.25972 0 223000 -389.25972 -389.25972 0.092831296 0.14626638 0.22756971 -0.095342202 -389.25972 0 223100 -389.25972 -389.25972 -0.0067751961 0.10282466 -0.02238549 -0.10076476 -389.25972 0 223200 -389.25972 -389.25972 -2.40653e-05 -1.6159122e-05 -2.7566688e-05 -2.847009e-05 -389.25972 0 223300 -389.25972 -389.25972 -7.0841918e-08 -2.0826702e-07 -3.3915963e-08 2.9657232e-08 -389.25972 0 223400 -389.25972 -389.25972 1.2858404e-08 1.6281554e-08 1.3670242e-08 8.6234168e-09 -389.25972 0 223444 -389.25972 -389.25972 3.5399767e-09 3.9864771e-09 -1.252644e-09 7.8860969e-09 -389.25972 0 Loop time of 0.696252 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259089434 -389.259718806 -389.259718806 Force two-norm initial, final = 0.183034 1.52294e-11 Force max component initial, final = 0.139346 9.50588e-12 Final line search alpha, max atom move = 1 9.50588e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58725 | 0.58725 | 0.58725 | 0.0 | 84.34 Neigh | 0.013855 | 0.013855 | 0.013855 | 0.0 | 1.99 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 3.30 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.12 Other | | 0.07122 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223444 -389.28655 -389.28655 -71.873253 -102.82662 3.4635449 -116.25668 -389.28655 0 223500 -389.28721 -389.28721 -0.61584245 -0.31901629 -5.1180987 3.5895876 -389.28721 0 223600 -389.28721 -389.28721 0.08789339 0.30404531 0.0089435945 -0.049308735 -389.28721 0 223700 -389.28721 -389.28721 0.34049607 0.81570418 -0.2384417 0.44422572 -389.28721 0 223800 -389.28721 -389.28721 0.12287058 0.2572534 -1.00779 1.1191483 -389.28721 0 223900 -389.28721 -389.28721 0.023648489 0.028448172 0.014566019 0.027931276 -389.28721 0 224000 -389.28721 -389.28721 6.2365924e-05 0.00012710667 1.7986451e-05 4.200465e-05 -389.28721 0 224100 -389.28721 -389.28721 8.6257352e-07 6.8924179e-07 1.0264181e-06 8.7206065e-07 -389.28721 0 224200 -389.28721 -389.28721 -4.2512485e-08 -3.9271466e-08 -5.3614063e-08 -3.4651926e-08 -389.28721 0 224277 -389.28721 -389.28721 4.7297933e-10 2.5439912e-10 6.2804069e-10 5.364982e-10 -389.28721 0 Loop time of 0.792057 on 1 procs for 833 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 = -389.286554637 -389.287211266 -389.287211266 Force two-norm initial, final = 0.20271 2.06484e-12 Force max component initial, final = 0.140124 7.56766e-13 Final line search alpha, max atom move = 1 7.56766e-13 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6796 | 0.6796 | 0.6796 | 0.0 | 85.80 Neigh | 0.015165 | 0.015165 | 0.015165 | 0.0 | 1.91 Comm | 0.023678 | 0.023678 | 0.023678 | 0.0 | 2.99 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.11 Other | | 0.07256 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224277 -389.31062 -389.31062 -56.109367 -43.841526 -14.123403 -110.36317 -389.31062 0 224300 -389.31093 -389.31093 -21.720257 -25.40224 -32.323892 -7.4346397 -389.31093 0 224400 -389.31099 -389.31099 8.2722795 8.6319457 11.033359 5.1515337 -389.31099 0 224500 -389.31099 -389.31099 -0.69825365 -0.70216574 -1.0654794 -0.32711584 -389.31099 0 224600 -389.31099 -389.31099 0.011876778 0.013881005 0.46876308 -0.44701375 -389.31099 0 224700 -389.31099 -389.31099 0.00831532 -0.020119338 0.089008697 -0.043943399 -389.31099 0 224800 -389.31099 -389.31099 -0.0024469205 -0.0016955428 -0.0028685703 -0.0027766483 -389.31099 0 224900 -389.31099 -389.31099 -9.012439e-06 -0.00061651237 0.00035331712 0.00023615794 -389.31099 0 225000 -389.31099 -389.31099 -6.5576944e-06 -8.5601053e-06 -4.2011634e-06 -6.9118145e-06 -389.31099 0 225100 -389.31099 -389.31099 -4.1235264e-09 -1.2821027e-08 5.2209759e-10 -7.1650065e-11 -389.31099 0 225200 -389.31099 -389.31099 4.1249795e-09 4.9689496e-09 4.6667561e-09 2.7392329e-09 -389.31099 0 225226 -389.31099 -389.31099 -1.6155277e-09 -7.5726307e-10 -2.0882406e-09 -2.0010794e-09 -389.31099 0 Loop time of 0.850903 on 1 procs for 949 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 = -389.310615635 -389.310991708 -389.310991708 Force two-norm initial, final = 0.153572 4.22572e-12 Force max component initial, final = 0.132999 2.51606e-12 Final line search alpha, max atom move = 1 2.51606e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69985 | 0.69985 | 0.69985 | 0.0 | 82.25 Neigh | 0.035902 | 0.035902 | 0.035902 | 0.0 | 4.22 Comm | 0.02806 | 0.02806 | 0.02806 | 0.0 | 3.30 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.03 Modify | 0.00098991 | 0.00098991 | 0.00098991 | 0.0 | 0.12 Other | | 0.08583 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225226 -389.3273 -389.3273 -20.180357 40.171183 -25.813986 -74.898268 -389.3273 0 225300 -389.3274 -389.3274 -3.9518537 -5.0391272 -3.7821718 -3.0342622 -389.3274 0 225400 -389.3274 -389.3274 1.3982944 1.5440742 1.3830088 1.2678003 -389.3274 0 225500 -389.3274 -389.3274 -0.17490503 -0.045331605 -0.39022083 -0.089162672 -389.3274 0 225600 -389.3274 -389.3274 0.00070042585 -0.0023268696 0.0024279692 0.0020001779 -389.3274 0 225700 -389.3274 -389.3274 -9.3321137e-08 6.2234623e-06 -1.0416705e-05 3.9132791e-06 -389.3274 0 225800 -389.3274 -389.3274 2.9748138e-07 2.9843152e-07 3.1063832e-07 2.8337428e-07 -389.3274 0 225891 -389.3274 -389.3274 -8.0119264e-09 -7.1512712e-09 -6.4732371e-09 -1.0411271e-08 -389.3274 0 Loop time of 0.721303 on 1 procs for 665 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 = -389.327303629 -389.327398895 -389.327398895 Force two-norm initial, final = 0.109158 1.74328e-11 Force max component initial, final = 0.0902476 1.25459e-11 Final line search alpha, max atom move = 1 1.25459e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61831 | 0.61831 | 0.61831 | 0.0 | 85.72 Neigh | 0.008487 | 0.008487 | 0.008487 | 0.0 | 1.18 Comm | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.52 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.10 Other | | 0.07551 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225891 -389.33258 -389.33258 16.204613 109.61808 -23.550126 -37.454118 -389.33258 0 225900 -389.3326 -389.3326 -1.6337179 4.5819835 -3.2099378 -6.2731995 -389.3326 0 226000 -389.33261 -389.33261 -0.31089684 -0.33435261 -0.29871012 -0.29962777 -389.33261 0 226100 -389.33261 -389.33261 -0.0014138826 0.00077599628 -0.0026871686 -0.0023304755 -389.33261 0 226200 -389.33261 -389.33261 0.00018323219 0.0001511331 0.00016709605 0.00023146742 -389.33261 0 226300 -389.33261 -389.33261 -3.2082877e-08 -8.6537218e-07 4.2252666e-07 3.4659689e-07 -389.33261 0 226400 -389.33261 -389.33261 -7.5888589e-09 -1.1681992e-08 -4.7871174e-09 -6.2974674e-09 -389.33261 0 226489 -389.33261 -389.33261 -3.8708824e-09 -2.7086022e-09 -6.2056117e-09 -2.6984333e-09 -389.33261 0 Loop time of 0.593812 on 1 procs for 598 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 = -389.332578019 -389.33260601 -389.33260601 Force two-norm initial, final = 0.143066 8.83285e-12 Force max component initial, final = 0.132075 7.47748e-12 Final line search alpha, max atom move = 1 7.47748e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52183 | 0.52183 | 0.52183 | 0.0 | 87.88 Neigh | 0.0033228 | 0.0033228 | 0.0033228 | 0.0 | 0.56 Comm | 0.015781 | 0.015781 | 0.015781 | 0.0 | 2.66 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.11 Other | | 0.05213 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226489 -389.32306 -389.32306 46.607335 154.89135 -6.1712979 -8.8980491 -389.32306 0 226500 -389.32323 -389.32323 -5.8179459 -12.198886 -0.98657999 -4.2683717 -389.32323 0 226600 -389.32324 -389.32324 0.003080506 0.010775988 -2.0760234e-05 -0.0015137098 -389.32324 0 226700 -389.32324 -389.32324 1.4861623e-05 -0.00038697261 0.0001591469 0.00027241058 -389.32324 0 226800 -389.32324 -389.32324 -9.8247957e-06 -9.0160401e-06 -1.0633226e-05 -9.8251213e-06 -389.32324 0 226900 -389.32324 -389.32324 -3.7320982e-08 9.1328117e-08 1.1039341e-07 -3.1368448e-07 -389.32324 0 226972 -389.32324 -389.32324 4.9915609e-09 3.4140179e-09 5.2154512e-09 6.3452136e-09 -389.32324 0 Loop time of 0.712066 on 1 procs for 483 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 = -389.323061267 -389.323235971 -389.323235971 Force two-norm initial, final = 0.192711 1.76865e-11 Force max component initial, final = 0.186626 7.6462e-12 Final line search alpha, max atom move = 1 7.6462e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56138 | 0.56138 | 0.56138 | 0.0 | 78.84 Neigh | 0.0075521 | 0.0075521 | 0.0075521 | 0.0 | 1.06 Comm | 0.02777 | 0.02777 | 0.02777 | 0.0 | 3.90 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.07 Other | | 0.1147 | | | 16.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3619 ave 3619 max 3619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226972 -389.29599 -389.29599 52.526703 144.32643 6.1561319 7.09755 -389.29599 0 227000 -389.29645 -389.29645 -1.745597 -8.05369 1.8849105 0.9319886 -389.29645 0 227100 -389.29645 -389.29645 -0.03052859 -0.26312217 0.055863749 0.11567265 -389.29645 0 227200 -389.29645 -389.29645 -0.039618051 -0.076012355 -0.11037168 0.06752988 -389.29645 0 227300 -389.29645 -389.29645 -0.012685929 -0.020982191 -0.0024832733 -0.014592324 -389.29645 0 227400 -389.29645 -389.29645 -3.5521435e-05 0.000308002 -0.00023777355 -0.00017679275 -389.29645 0 227466 -389.29645 -389.29645 -2.5492999e-05 -6.4763479e-05 -1.8439134e-05 6.7236151e-06 -389.29645 0 Loop time of 0.410913 on 1 procs for 494 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 = -389.295994357 -389.296451296 -389.296451296 Force two-norm initial, final = 0.191336 8.17427e-08 Force max component initial, final = 0.17391 7.80345e-08 Final line search alpha, max atom move = 1 7.80345e-08 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35093 | 0.35093 | 0.35093 | 0.0 | 85.40 Neigh | 0.0059052 | 0.0059052 | 0.0059052 | 0.0 | 1.44 Comm | 0.01265 | 0.01265 | 0.01265 | 0.0 | 3.08 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.12 Other | | 0.04083 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 13 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 227466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227466 -389.24944 -389.24944 63.074091 106.22415 10.843727 72.154397 -389.24944 0 227500 -389.25057 -389.25057 0.98477484 1.4678377 -1.2668624 2.7533492 -389.25057 0 227600 -389.25058 -389.25058 0.29576351 0.30386838 -0.2874431 0.87086525 -389.25058 0 227700 -389.25058 -389.25058 -0.10622221 -0.10343847 -0.16995844 -0.045269728 -389.25058 0 227800 -389.25058 -389.25058 -0.00020182177 0.00023835097 0.0005039677 -0.001347784 -389.25058 0 227900 -389.25058 -389.25058 6.8245199e-08 1.0097086e-05 6.7769983e-07 -1.0570051e-05 -389.25058 0 228000 -389.25058 -389.25058 2.7317214e-09 3.799679e-10 1.7193934e-09 6.0958028e-09 -389.25058 0 228083 -389.25058 -389.25058 -7.5396694e-09 -6.7522009e-09 -4.7162326e-09 -1.1150575e-08 -389.25058 0 Loop time of 0.468505 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249437098 -389.250579402 -389.250579402 Force two-norm initial, final = 0.200732 1.70677e-11 Force max component initial, final = 0.128009 1.34384e-11 Final line search alpha, max atom move = 1 1.34384e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3999 | 0.3999 | 0.3999 | 0.0 | 85.36 Neigh | 0.008801 | 0.008801 | 0.008801 | 0.0 | 1.88 Comm | 0.014469 | 0.014469 | 0.014469 | 0.0 | 3.09 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.04467 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228083 -389.18401 -389.18401 59.066285 37.268332 9.2765585 130.65396 -389.18401 0 228100 -389.18586 -389.18586 5.4677517 6.6749852 8.4102576 1.3180124 -389.18586 0 228200 -389.1859 -389.1859 0.89890141 0.81696883 1.0194662 0.86026923 -389.1859 0 228300 -389.1859 -389.1859 0.18006146 0.095125046 0.22562718 0.21943217 -389.1859 0 228400 -389.1859 -389.1859 0.015498296 0.066746591 -0.047328652 0.027076948 -389.1859 0 228500 -389.1859 -389.1859 -0.027330299 -0.030233057 -0.05640112 0.0046432803 -389.1859 0 228600 -389.1859 -389.1859 -3.8250504e-06 -4.9487479e-06 -4.5560143e-06 -1.970389e-06 -389.1859 0 228700 -389.1859 -389.1859 -5.4411227e-08 1.339293e-08 -5.793612e-07 4.0273459e-07 -389.1859 0 228726 -389.1859 -389.1859 -2.2132697e-08 -2.0779401e-08 -2.0409011e-08 -2.520968e-08 -389.1859 0 Loop time of 0.844486 on 1 procs for 643 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 = -389.18400909 -389.185903461 -389.185903461 Force two-norm initial, final = 0.234049 4.9683e-11 Force max component initial, final = 0.157467 3.03833e-11 Final line search alpha, max atom move = 1 3.03833e-11 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69815 | 0.69815 | 0.69815 | 0.0 | 82.67 Neigh | 0.019204 | 0.019204 | 0.019204 | 0.0 | 2.27 Comm | 0.058044 | 0.058044 | 0.058044 | 0.0 | 6.87 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.08 Other | | 0.06827 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 228726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228726 -389.10208 -389.10208 37.696695 -62.921474 -6.0946625 182.10622 -389.10208 0 228800 -389.1046 -389.1046 -0.12053077 -0.29669719 -0.47358403 0.40868893 -389.1046 0 228900 -389.1046 -389.1046 -0.020519175 -0.10135163 0.013262622 0.026531485 -389.1046 0 229000 -389.1046 -389.1046 -0.017658196 -0.030263663 -0.0036501652 -0.01906076 -389.1046 0 229100 -389.1046 -389.1046 -0.00030406575 -0.00029048279 -0.000259468 -0.00036224646 -389.1046 0 229200 -389.1046 -389.1046 -4.9535761e-07 -4.4365779e-07 3.7104607e-07 -1.4134611e-06 -389.1046 0 229300 -389.1046 -389.1046 -8.1843338e-09 -5.5035883e-09 -8.0275622e-09 -1.1021851e-08 -389.1046 0 229390 -389.1046 -389.1046 2.3060118e-10 2.5260339e-09 1.7306313e-09 -3.5648617e-09 -389.1046 0 Loop time of 0.768146 on 1 procs for 664 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 = -389.102077041 -389.104602754 -389.104602754 Force two-norm initial, final = 0.302057 6.75018e-12 Force max component initial, final = 0.2195 4.29649e-12 Final line search alpha, max atom move = 1 4.29649e-12 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66018 | 0.66018 | 0.66018 | 0.0 | 85.94 Neigh | 0.03325 | 0.03325 | 0.03325 | 0.0 | 4.33 Comm | 0.01749 | 0.01749 | 0.01749 | 0.0 | 2.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.09 Other | | 0.05642 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229390 -389.00888 -389.00888 47.69146 -100.6591 -25.711485 269.44497 -389.00888 0 229400 -389.01197 -389.01197 12.303085 18.85596 -4.5631204 22.616415 -389.01197 0 229500 -389.01223 -389.01223 -3.4971764 -5.0421979 -8.2086249 2.7592935 -389.01223 0 229600 -389.01224 -389.01224 -0.059484451 1.2762708 1.0963291 -2.5510533 -389.01224 0 229700 -389.01224 -389.01224 0.056481585 -0.18417835 -0.22659927 0.58022237 -389.01224 0 229800 -389.01224 -389.01224 0.064035479 0.078645715 0.046583524 0.066877196 -389.01224 0 229900 -389.01224 -389.01224 -0.0013337907 -0.00060351066 -0.00105897 -0.0023388915 -389.01224 0 230000 -389.01224 -389.01224 -4.3746437e-05 -0.00089314649 0.0006094052 0.00015250198 -389.01224 0 230100 -389.01224 -389.01224 -0.00030944942 -0.00037835837 -0.00025511947 -0.00029487043 -389.01224 0 230200 -389.01224 -389.01224 9.1870683e-08 8.8486728e-08 7.4431822e-08 1.126935e-07 -389.01224 0 230300 -389.01224 -389.01224 -7.1403721e-08 -6.8848893e-08 -6.1060033e-08 -8.4302238e-08 -389.01224 0 230362 -389.01224 -389.01224 3.0491222e-10 2.892418e-10 8.9383542e-10 -2.6834056e-10 -389.01224 0 Loop time of 1.06677 on 1 procs for 972 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 = -389.008877939 -389.012244008 -389.012244008 Force two-norm initial, final = 0.409882 1.61233e-12 Force max component initial, final = 0.324801 1.07753e-12 Final line search alpha, max atom move = 1 1.07753e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85199 | 0.85199 | 0.85199 | 0.0 | 79.87 Neigh | 0.042419 | 0.042419 | 0.042419 | 0.0 | 3.98 Comm | 0.02863 | 0.02863 | 0.02863 | 0.0 | 2.68 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.10 Other | | 0.1425 | | | 13.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 230362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230362 -388.91259 -388.91259 75.982003 -98.794008 -42.870519 369.61054 -388.91259 0 230400 -388.91666 -388.91666 -66.851761 -72.924584 -38.873838 -88.75686 -388.91666 0 230500 -388.91675 -388.91675 0.10176765 0.18023447 0.36286435 -0.23779586 -388.91675 0 230600 -388.91675 -388.91675 0.44611159 0.45105763 0.53331904 0.35395809 -388.91675 0 230700 -388.91675 -388.91675 0.084864957 0.067946867 -0.23499599 0.421644 -388.91675 0 230800 -388.91675 -388.91675 2.4408648e-05 3.2853405e-05 2.0713204e-05 1.9659336e-05 -388.91675 0 230900 -388.91675 -388.91675 5.6785178e-07 3.7189355e-07 6.7680277e-07 6.5485903e-07 -388.91675 0 231000 -388.91675 -388.91675 2.1349981e-09 1.7735661e-08 -1.0317366e-09 -1.029893e-08 -388.91675 0 231031 -388.91675 -388.91675 4.2692357e-09 8.7832264e-10 4.9955503e-09 6.9338341e-09 -388.91675 0 Loop time of 0.600873 on 1 procs for 669 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 = -388.912594174 -388.916750301 -388.916750301 Force two-norm initial, final = 0.517136 1.25728e-11 Force max component initial, final = 0.445603 8.35772e-12 Final line search alpha, max atom move = 1 8.35772e-12 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5022 | 0.5022 | 0.5022 | 0.0 | 83.58 Neigh | 0.019842 | 0.019842 | 0.019842 | 0.0 | 3.30 Comm | 0.018759 | 0.018759 | 0.018759 | 0.0 | 3.12 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.12 Other | | 0.05922 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231031 -388.82105 -388.82105 119.39596 -52.909306 -40.768222 451.86541 -388.82105 0 231100 -388.82593 -388.82593 2.5898275 1.7937024 -1.4034669 7.3792469 -388.82593 0 231200 -388.82594 -388.82594 -0.31280089 -0.43141742 -0.23315764 -0.27382761 -388.82594 0 231300 -388.82594 -388.82594 0.054430859 0.052675539 0.062195399 0.048421639 -388.82594 0 231370 -388.82594 -388.82594 -0.00027769591 -0.0033102274 0.0040149779 -0.0015378382 -388.82594 0 Loop time of 0.328123 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.821050866 -388.825944482 -388.825944482 Force two-norm initial, final = 0.596032 6.89156e-06 Force max component initial, final = 0.544892 4.84351e-06 Final line search alpha, max atom move = 1 4.84351e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25149 | 0.25149 | 0.25149 | 0.0 | 76.64 Neigh | 0.034793 | 0.034793 | 0.034793 | 0.0 | 10.60 Comm | 0.011256 | 0.011256 | 0.011256 | 0.0 | 3.43 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.12 Other | | 0.03011 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231370 -388.74242 -388.74242 200.36229 80.089007 -1.5583469 522.5562 -388.74242 0 231400 -388.74812 -388.74812 8.5226162 -11.735154 27.370833 9.9321686 -388.74812 0 231500 -388.74862 -388.74862 2.416776 0.7148873 2.4966647 4.038776 -388.74862 0 231600 -388.74864 -388.74864 0.057239867 0.045772876 0.06754038 0.058406345 -388.74864 0 231700 -388.74864 -388.74864 0.33469084 0.51984281 0.24743586 0.23679385 -388.74864 0 231800 -388.74864 -388.74864 -0.0048473755 -0.0047872839 -0.0039999553 -0.0057548874 -388.74864 0 231900 -388.74864 -388.74864 -0.00022343487 0.00024951284 -0.00036890707 -0.00055091039 -388.74864 0 232000 -388.74864 -388.74864 -1.9604918e-05 -3.3641532e-05 4.8518653e-05 -7.3691876e-05 -388.74864 0 232100 -388.74864 -388.74864 5.5455676e-07 -1.213227e-06 -6.549588e-07 3.531856e-06 -388.74864 0 232200 -388.74864 -388.74864 1.0911475e-09 1.1592017e-08 -6.5339298e-10 -7.665181e-09 -388.74864 0 232227 -388.74864 -388.74864 6.8274392e-08 7.4404106e-08 8.7590034e-08 4.2829037e-08 -388.74864 0 Loop time of 1.14911 on 1 procs for 857 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 = -388.742421554 -388.748635503 -388.748635503 Force two-norm initial, final = 0.677094 1.48415e-10 Force max component initial, final = 0.630373 1.05737e-10 Final line search alpha, max atom move = 1 1.05737e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94093 | 0.94093 | 0.94093 | 0.0 | 81.88 Neigh | 0.038208 | 0.038208 | 0.038208 | 0.0 | 3.33 Comm | 0.053202 | 0.053202 | 0.053202 | 0.0 | 4.63 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.09 Other | | 0.1156 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 232227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232227 -388.68491 -388.68491 245.63464 216.42243 22.513192 497.9683 -388.68491 0 232300 -388.69106 -388.69106 -2.9370506 -3.5956186 -1.1926209 -4.0229123 -388.69106 0 232400 -388.69123 -388.69123 0.77264574 0.80252939 0.63131366 0.88409417 -388.69123 0 232500 -388.69123 -388.69123 0.49687193 0.42690491 0.5934862 0.47022469 -388.69123 0 232600 -388.69123 -388.69123 1.7701986 1.341553 2.0125374 1.9565053 -388.69123 0 232700 -388.69123 -388.69123 0.018047927 -0.068330496 0.01189281 0.11058147 -388.69123 0 232800 -388.69123 -388.69123 -0.35508277 -0.38555418 -0.27037378 -0.40932035 -388.69123 0 232900 -388.69123 -388.69123 -0.00029025563 -7.8392395e-05 -0.0004303851 -0.0003619894 -388.69123 0 233000 -388.69123 -388.69123 8.7136965e-07 9.3590061e-07 8.6268643e-07 8.155219e-07 -388.69123 0 233100 -388.69123 -388.69123 2.5992386e-08 9.5445659e-09 -2.2130976e-07 2.8974235e-07 -388.69123 0 233200 -388.69123 -388.69123 1.6665192e-08 1.1883716e-08 1.1426139e-08 2.668572e-08 -388.69123 0 233280 -388.69123 -388.69123 -2.2093834e-09 -2.8089861e-09 -1.5853888e-09 -2.2337752e-09 -388.69123 0 Loop time of 0.941202 on 1 procs for 1053 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 = -388.68490665 -388.691228079 -388.691228079 Force two-norm initial, final = 0.686235 5.54047e-12 Force max component initial, final = 0.601102 3.3934e-12 Final line search alpha, max atom move = 1 3.3934e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77601 | 0.77601 | 0.77601 | 0.0 | 82.45 Neigh | 0.041699 | 0.041699 | 0.041699 | 0.0 | 4.43 Comm | 0.029761 | 0.029761 | 0.029761 | 0.0 | 3.16 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.12 Other | | 0.09242 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233280 -388.64762 -388.64762 232.76562 255.72519 12.817379 429.75429 -388.64762 0 233300 -388.65186 -388.65186 6.6235009 -0.94207638 1.3817285 19.430851 -388.65186 0 233400 -388.65359 -388.65359 1.5924605 -0.7527804 6.3484431 -0.81828112 -388.65359 0 233500 -388.65364 -388.65364 -3.6664344 -2.7157258 -10.356654 2.0730763 -388.65364 0 233600 -388.65364 -388.65364 3.9912474 6.6578578 3.357655 1.9582294 -388.65364 0 233700 -388.65364 -388.65364 0.10154273 0.11100638 0.095370711 0.09825109 -388.65364 0 233800 -388.65364 -388.65364 -0.00087686217 -0.00087240765 -0.00090022513 -0.00085795373 -388.65364 0 233900 -388.65364 -388.65364 -1.1652615e-05 -1.8365715e-05 -1.6730593e-05 1.3846344e-07 -388.65364 0 234000 -388.65364 -388.65364 -8.3521405e-09 -4.749821e-08 3.0822943e-09 1.9359494e-08 -388.65364 0 234036 -388.65364 -388.65364 4.6547436e-08 1.6757157e-08 3.5851221e-08 8.7033931e-08 -388.65364 0 Loop time of 0.695857 on 1 procs for 756 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.647616728 -388.653642719 -388.653642719 Force two-norm initial, final = 0.626222 1.21906e-10 Force max component initial, final = 0.519211 1.05144e-10 Final line search alpha, max atom move = 1 1.05144e-10 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54539 | 0.54539 | 0.54539 | 0.0 | 78.38 Neigh | 0.064078 | 0.064078 | 0.064078 | 0.0 | 9.21 Comm | 0.023156 | 0.023156 | 0.023156 | 0.0 | 3.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.11 Other | | 0.0623 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 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 : 234036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234036 -388.62834 -388.62834 191.73364 274.73662 -18.232238 318.69653 -388.62834 0 234100 -388.63255 -388.63255 48.057639 58.751555 63.093453 22.327909 -388.63255 0 234200 -388.63283 -388.63283 1.2643598 0.37443616 2.3509784 1.0676649 -388.63283 0 234300 -388.63283 -388.63283 0.95791124 1.8162519 1.359679 -0.30219719 -388.63283 0 234400 -388.63283 -388.63283 0.0025615698 0.17974399 0.29665352 -0.4687128 -388.63283 0 234500 -388.63283 -388.63283 0.15202062 -0.1356198 0.018171092 0.57351056 -388.63283 0 234600 -388.63283 -388.63283 0.14668059 -0.077029769 0.50944644 0.0076251051 -388.63283 0 234700 -388.63283 -388.63283 0.056750626 0.45171019 -0.16350209 -0.11795622 -388.63283 0 234800 -388.63283 -388.63283 -0.00011033469 0.0031009203 -0.011791255 0.0083593304 -388.63283 0 234846 -388.63283 -388.63283 0.00022622098 -0.0046073348 0.00088798201 0.0043980157 -388.63283 0 Loop time of 0.771619 on 1 procs for 810 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 = -388.628342799 -388.632834748 -388.632834748 Force two-norm initial, final = 0.52473 7.79701e-06 Force max component initial, final = 0.385426 5.57568e-06 Final line search alpha, max atom move = 1 5.57568e-06 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61692 | 0.61692 | 0.61692 | 0.0 | 79.95 Neigh | 0.053698 | 0.053698 | 0.053698 | 0.0 | 6.96 Comm | 0.025814 | 0.025814 | 0.025814 | 0.0 | 3.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.11 Other | | 0.07412 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 111 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 : 234846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234846 -388.62077 -388.62077 130.68393 250.47318 -34.035215 175.61381 -388.62077 0 234900 -388.62227 -388.62227 -8.3961856 -7.9820465 -7.5864107 -9.6200996 -388.62227 0 235000 -388.62237 -388.62237 0.89813605 0.74942212 0.80067315 1.1443129 -388.62237 0 235100 -388.62237 -388.62237 0.036368388 0.076362637 0.024162821 0.0085797074 -388.62237 0 235200 -388.62237 -388.62237 -0.038733554 -0.047423593 -0.035728558 -0.033048512 -388.62237 0 235300 -388.62237 -388.62237 0.00014109835 -0.00046941915 0.0057225963 -0.0048298821 -388.62237 0 235400 -388.62237 -388.62237 -7.9123301e-05 -7.2939261e-05 -7.4376607e-05 -9.0054036e-05 -388.62237 0 235500 -388.62237 -388.62237 -5.2015315e-09 -2.6978421e-06 6.9977911e-07 1.9824584e-06 -388.62237 0 235600 -388.62237 -388.62237 -1.046407e-06 -1.6023851e-06 -1.0609792e-06 -4.7585673e-07 -388.62237 0 235680 -388.62237 -388.62237 1.1790184e-09 9.5548638e-09 -1.1166673e-09 -4.9011412e-09 -388.62237 0 Loop time of 0.75791 on 1 procs for 834 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 = -388.620770824 -388.622373114 -388.622373114 Force two-norm initial, final = 0.381089 1.6347e-11 Force max component initial, final = 0.303183 1.15684e-11 Final line search alpha, max atom move = 1 1.15684e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61367 | 0.61367 | 0.61367 | 0.0 | 80.97 Neigh | 0.042765 | 0.042765 | 0.042765 | 0.0 | 5.64 Comm | 0.025626 | 0.025626 | 0.025626 | 0.0 | 3.38 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.11 Other | | 0.07483 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 235680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235680 -388.61827 -388.61827 59.522101 150.12976 -27.150623 55.587162 -388.61827 0 235700 -388.6185 -388.6185 -2.9269638 12.411753 -26.269455 5.0768111 -388.6185 0 235800 -388.61858 -388.61858 0.95908858 1.0562052 0.93701138 0.88404921 -388.61858 0 235900 -388.61858 -388.61858 0.45998114 0.51732617 0.40107575 0.4615415 -388.61858 0 236000 -388.61858 -388.61858 0.72846836 1.073785 0.55449453 0.55712553 -388.61858 0 236100 -388.61858 -388.61858 -0.015761622 -0.0085729133 -0.023614614 -0.015097339 -388.61858 0 236200 -388.61858 -388.61858 -9.6663575e-06 8.2164038e-07 -1.737649e-05 -1.2444223e-05 -388.61858 0 236300 -388.61858 -388.61858 9.6996244e-08 -1.6819952e-07 -2.2601583e-07 6.8520408e-07 -388.61858 0 236400 -388.61858 -388.61858 -2.806754e-08 -2.0149879e-08 -2.9690536e-08 -3.4362207e-08 -388.61858 0 236484 -388.61858 -388.61858 -4.1094111e-09 3.9336312e-10 -1.7654828e-08 4.9332315e-09 -388.61858 0 Loop time of 0.706283 on 1 procs for 804 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 = -388.618267538 -388.618579554 -388.618579554 Force two-norm initial, final = 0.200221 2.24814e-11 Force max component initial, final = 0.181818 2.1389e-11 Final line search alpha, max atom move = 1 2.1389e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59896 | 0.59896 | 0.59896 | 0.0 | 84.81 Neigh | 0.012398 | 0.012398 | 0.012398 | 0.0 | 1.76 Comm | 0.022474 | 0.022474 | 0.022474 | 0.0 | 3.18 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00085831 | 0.00085831 | 0.00085831 | 0.0 | 0.12 Other | | 0.07143 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236484 -388.62045 -388.62045 -44.533984 -30.556871 -20.346401 -82.698681 -388.62045 0 236500 -388.62052 -388.62052 16.967142 7.6839324 -3.6870622 46.904556 -388.62052 0 236600 -388.62058 -388.62058 -0.37449889 -0.55657164 -1.0503236 0.48339859 -388.62058 0 236700 -388.62058 -388.62058 -0.0042370359 -0.048370478 0.038155214 -0.0024958437 -388.62058 0 236800 -388.62058 -388.62058 -0.0068546933 -0.010231552 -0.0036330432 -0.0066994846 -388.62058 0 236900 -388.62058 -388.62058 -5.7510478e-09 2.3547936e-08 -3.6617049e-08 -4.1840304e-09 -388.62058 0 236998 -388.62058 -388.62058 3.9734922e-08 5.812493e-08 3.7151362e-08 2.3928472e-08 -388.62058 0 Loop time of 0.662781 on 1 procs for 514 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 = -388.620449084 -388.620578973 -388.620578973 Force two-norm initial, final = 0.110496 9.04e-11 Force max component initial, final = 0.100178 7.0398e-11 Final line search alpha, max atom move = 1 7.0398e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51005 | 0.51005 | 0.51005 | 0.0 | 76.96 Neigh | 0.08356 | 0.08356 | 0.08356 | 0.0 | 12.61 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.09 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.07 Other | | 0.05475 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236998 -388.62812 -388.62812 -131.34191 -187.84854 -12.705734 -193.47146 -388.62812 0 237000 -388.62816 -388.62816 -4.3478491 3.477336 -23.213194 6.6923108 -388.62816 0 237100 -388.62932 -388.62932 4.1620249 10.351117 10.854609 -8.7196511 -388.62932 0 237200 -388.62937 -388.62937 1.8259528 1.2012582 2.5060303 1.7705699 -388.62937 0 237300 -388.62937 -388.62937 0.20564277 0.26276223 0.14121927 0.2129468 -388.62937 0 237400 -388.62937 -388.62937 0.062088654 -0.1679428 0.18238955 0.17181921 -388.62937 0 237500 -388.62937 -388.62937 0.029525994 0.029932782 0.030612354 0.028032846 -388.62937 0 237600 -388.62937 -388.62937 0.017625505 0.023419285 0.018077532 0.011379699 -388.62937 0 237700 -388.62937 -388.62937 0.0008431211 0.001725675 0.0016209891 -0.00081730081 -388.62937 0 237800 -388.62937 -388.62937 -4.1963557e-06 -4.1253616e-06 -4.4105043e-06 -4.0532013e-06 -388.62937 0 237900 -388.62937 -388.62937 -9.9346466e-08 -9.0191787e-08 -1.1201194e-07 -9.5835673e-08 -388.62937 0 237944 -388.62937 -388.62937 -7.8961685e-09 -5.8859009e-09 -9.5032655e-09 -8.2993392e-09 -388.62937 0 Loop time of 0.781387 on 1 procs for 946 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6281194 -388.629374286 -388.629374286 Force two-norm initial, final = 0.332209 1.93189e-11 Force max component initial, final = 0.234324 1.15027e-11 Final line search alpha, max atom move = 1 1.15027e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62766 | 0.62766 | 0.62766 | 0.0 | 80.33 Neigh | 0.053073 | 0.053073 | 0.053073 | 0.0 | 6.79 Comm | 0.026999 | 0.026999 | 0.026999 | 0.0 | 3.46 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.11 Other | | 0.07259 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 129 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 : 237944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237944 -388.64378 -388.64378 -154.2776 -232.5016 -3.6188024 -226.7124 -388.64378 0 238000 -388.64566 -388.64566 -25.928539 5.4719105 -23.898167 -59.35936 -388.64566 0 238100 -388.64592 -388.64592 9.3810486 17.943412 16.878799 -6.6790654 -388.64592 0 238200 -388.646 -388.646 2.6760955 7.8871241 10.777094 -10.635932 -388.646 0 238300 -388.64602 -388.64602 -0.38890857 -0.24625744 -0.049154326 -0.87131396 -388.64602 0 238400 -388.64602 -388.64602 -1.1729184 -1.2781666 -1.19248 -1.0481086 -388.64602 0 238500 -388.64602 -388.64602 -0.12549779 -0.18480545 0.13804915 -0.32973706 -388.64602 0 238600 -388.64602 -388.64602 -0.21938674 -0.28542304 0.034314744 -0.40705193 -388.64602 0 238700 -388.64602 -388.64602 -0.044164518 -0.040925737 -0.051599088 -0.03996873 -388.64602 0 238800 -388.64602 -388.64602 -0.00037197499 -0.00087527969 0.00037781232 -0.0006184576 -388.64602 0 238900 -388.64602 -388.64602 3.3460967e-05 2.4713104e-05 7.7849567e-05 -2.1797703e-06 -388.64602 0 238989 -388.64602 -388.64602 -9.3125583e-07 -9.1933453e-07 -1.0751846e-07 -1.7669145e-06 -388.64602 0 Loop time of 1.10055 on 1 procs for 1045 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 = -388.64378467 -388.646017518 -388.646017518 Force two-norm initial, final = 0.403338 4.83877e-09 Force max component initial, final = 0.281456 2.13888e-09 Final line search alpha, max atom move = 1 2.13888e-09 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82075 | 0.82075 | 0.82075 | 0.0 | 74.58 Neigh | 0.14922 | 0.14922 | 0.14922 | 0.0 | 13.56 Comm | 0.035907 | 0.035907 | 0.035907 | 0.0 | 3.26 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.09 Other | | 0.09353 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 361 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238989 -388.66878 -388.66878 -164.98426 -216.22673 -11.162134 -267.56392 -388.66878 0 239000 -388.671 -388.671 281.47471 298.33447 294.41606 251.67358 -388.671 0 239100 -388.67236 -388.67236 4.4899751 8.8956126 17.036484 -12.462172 -388.67236 0 239200 -388.67243 -388.67243 -13.332426 -16.058285 -17.055331 -6.8836621 -388.67243 0 239300 -388.67244 -388.67244 0.025606254 -1.6210681 -1.8370602 3.5349471 -388.67244 0 239400 -388.67244 -388.67244 0.40435368 1.7009502 -0.95934184 0.47145265 -388.67244 0 239500 -388.67244 -388.67244 0.00034916467 0.016794521 -0.0029758946 -0.012771132 -388.67244 0 239600 -388.67244 -388.67244 4.6945378e-05 4.6285049e-05 0.00013688778 -4.2336697e-05 -388.67244 0 239700 -388.67244 -388.67244 4.7968213e-09 1.1558487e-06 9.4712832e-07 -2.0885866e-06 -388.67244 0 239800 -388.67244 -388.67244 2.8169593e-09 1.02148e-08 -8.8219965e-09 7.0580747e-09 -388.67244 0 239900 -388.67244 -388.67244 4.8126461e-09 9.9278246e-09 -1.3610178e-08 1.8120291e-08 -388.67244 0 239991 -388.67244 -388.67244 1.5897795e-09 2.1856835e-09 1.2188411e-09 1.3648139e-09 -388.67244 0 Loop time of 0.949535 on 1 procs for 1002 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 = -388.668779323 -388.672439192 -388.672439192 Force two-norm initial, final = 0.434033 4.96588e-12 Force max component initial, final = 0.323707 2.64274e-12 Final line search alpha, max atom move = 1 2.64274e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69 | 0.69 | 0.69 | 0.0 | 72.67 Neigh | 0.14553 | 0.14553 | 0.14553 | 0.0 | 15.33 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 3.74 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.10 Other | | 0.07735 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 344 Dangerous builds = 236 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 239991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239991 -388.70722 -388.70722 -196.17346 -200.82435 -35.925921 -351.7701 -388.70722 0 240000 -388.70999 -388.70999 -151.88708 -211.6772 179.55234 -423.5364 -388.70999 0 240100 -388.712 -388.712 -15.865601 -24.135817 -37.56376 14.102775 -388.712 0 240200 -388.71228 -388.71228 14.866069 8.3455652 11.321812 24.930831 -388.71228 0 240300 -388.71232 -388.71232 9.0674 10.636776 13.645217 2.9202066 -388.71232 0 240400 -388.71233 -388.71233 -1.9701636 -1.370316 -2.0841333 -2.4560414 -388.71233 0 240500 -388.71233 -388.71233 -0.19550127 -0.30244522 -0.35255999 0.068501393 -388.71233 0 240600 -388.71233 -388.71233 -0.26304358 0.089405822 -0.20483029 -0.67370627 -388.71233 0 240700 -388.71233 -388.71233 0.040761659 0.47541028 0.032411825 -0.38553713 -388.71233 0 240800 -388.71233 -388.71233 0.035799927 0.038339502 0.057207389 0.011852889 -388.71233 0 240900 -388.71233 -388.71233 0.0042102245 0.004574769 0.0044491012 0.0036068033 -388.71233 0 240954 -388.71233 -388.71233 -0.00017418369 -7.3273502e-05 -0.00028281192 -0.00016646566 -388.71233 0 Loop time of 0.998646 on 1 procs for 963 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 = -388.707219029 -388.712332541 -388.712332541 Force two-norm initial, final = 0.512541 5.04855e-07 Force max component initial, final = 0.42528 3.41609e-07 Final line search alpha, max atom move = 1 3.41609e-07 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71564 | 0.71564 | 0.71564 | 0.0 | 71.66 Neigh | 0.13488 | 0.13488 | 0.13488 | 0.0 | 13.51 Comm | 0.057592 | 0.057592 | 0.057592 | 0.0 | 5.77 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.12 Other | | 0.08915 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 309 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 : 240954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240954 -388.76492 -388.76492 -259.65175 -198.03225 -49.040121 -531.88287 -388.76492 0 241000 -388.77201 -388.77201 -11.277691 -20.987234 6.5901389 -19.435978 -388.77201 0 241100 -388.77247 -388.77247 -13.904198 -10.539456 -8.2439177 -22.929221 -388.77247 0 241200 -388.77248 -388.77248 1.4113388 0.7666943 -1.1828176 4.6501398 -388.77248 0 241300 -388.77248 -388.77248 1.0534218 2.7709132 1.4786579 -1.0893057 -388.77248 0 241400 -388.77249 -388.77249 0.80246659 -0.58791273 0.87888451 2.116428 -388.77249 0 241500 -388.77249 -388.77249 0.17001636 0.18448077 0.16813271 0.15743561 -388.77249 0 241600 -388.77249 -388.77249 0.31029385 0.52084319 0.28489101 0.12514734 -388.77249 0 241700 -388.77249 -388.77249 0.00019696517 0.012880471 -0.0029636397 -0.0093259354 -388.77249 0 241800 -388.77249 -388.77249 -3.4656191e-05 0.00050067348 -0.0002810776 -0.00032356446 -388.77249 0 241858 -388.77249 -388.77249 5.0860998e-07 -7.815286e-06 6.0808408e-07 8.7330319e-06 -388.77249 0 Loop time of 0.796219 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.764920531 -388.772486563 -388.772486563 Force two-norm initial, final = 0.712384 1.45268e-08 Force max component initial, final = 0.642509 1.05499e-08 Final line search alpha, max atom move = 1 1.05499e-08 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60385 | 0.60385 | 0.60385 | 0.0 | 75.84 Neigh | 0.092098 | 0.092098 | 0.092098 | 0.0 | 11.57 Comm | 0.028925 | 0.028925 | 0.028925 | 0.0 | 3.63 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.11 Other | | 0.07033 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 241858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241858 -388.84795 -388.84795 -272.06359 -103.80286 -35.653189 -676.73474 -388.84795 0 241900 -388.85571 -388.85571 21.504925 4.081163 15.71374 44.719871 -388.85571 0 242000 -388.85654 -388.85654 2.9410611 2.4981553 2.2646711 4.0603568 -388.85654 0 242100 -388.85655 -388.85655 0.41588453 0.1931973 0.25284783 0.80160845 -388.85655 0 242200 -388.85655 -388.85655 0.42831302 0.80132922 0.58588315 -0.1022733 -388.85655 0 242300 -388.85655 -388.85655 -0.0017781586 -0.04998803 0.032465371 0.012188183 -388.85655 0 242400 -388.85655 -388.85655 0.00043183054 0.0026548327 -0.010031158 0.0086718169 -388.85655 0 242500 -388.85655 -388.85655 -0.0016771442 0.00047691093 -0.0064802796 0.000971936 -388.85655 0 242564 -388.85655 -388.85655 -0.003879367 -0.0039158479 -0.0039268796 -0.0037953734 -388.85655 0 Loop time of 0.583298 on 1 procs for 706 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 = -388.847948045 -388.856546403 -388.856546403 Force two-norm initial, final = 0.856637 8.25383e-06 Force max component initial, final = 0.816743 4.7352e-06 Final line search alpha, max atom move = 1 4.7352e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4756 | 0.4756 | 0.4756 | 0.0 | 81.54 Neigh | 0.038003 | 0.038003 | 0.038003 | 0.0 | 6.52 Comm | 0.018945 | 0.018945 | 0.018945 | 0.0 | 3.25 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.11 Other | | 0.04997 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 242564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242564 -388.95031 -388.95031 -227.13891 -2.1292898 1.1065918 -680.39403 -388.95031 0 242600 -388.95708 -388.95708 -40.594198 -40.676489 -24.475709 -56.630395 -388.95708 0 242700 -388.95758 -388.95758 -7.5493817 -19.223432 1.7947884 -5.2195016 -388.95758 0 242800 -388.95764 -388.95764 -1.4681559 -0.6959375 -2.0932319 -1.6152982 -388.95764 0 242900 -388.95764 -388.95764 0.28965225 0.24380295 0.62084657 0.0043072217 -388.95764 0 243000 -388.95764 -388.95764 0.11788853 0.090055685 0.28458261 -0.02097269 -388.95764 0 243100 -388.95764 -388.95764 0.0015113326 0.0014889628 0.0016231132 0.0014219218 -388.95764 0 243155 -388.95764 -388.95764 -3.3853168e-06 -1.1205749e-05 1.1057698e-05 -1.0007899e-05 -388.95764 0 Loop time of 0.541051 on 1 procs for 591 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950307482 -388.957642854 -388.957642854 Force two-norm initial, final = 0.853089 2.74429e-08 Force max component initial, final = 0.820534 1.35034e-08 Final line search alpha, max atom move = 1 1.35034e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39983 | 0.39983 | 0.39983 | 0.0 | 73.90 Neigh | 0.073114 | 0.073114 | 0.073114 | 0.0 | 13.51 Comm | 0.02005 | 0.02005 | 0.02005 | 0.0 | 3.71 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.10 Other | | 0.04739 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 243155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243155 -389.06073 -389.06073 -206.71497 21.989343 8.110664 -650.24491 -389.06073 0 243200 -389.06705 -389.06705 12.521991 6.0537185 34.791984 -3.2797283 -389.06705 0 243300 -389.06727 -389.06727 0.77299221 0.90977597 0.81338928 0.59581136 -389.06727 0 243400 -389.06727 -389.06727 0.31586959 0.090795238 0.35642995 0.50038357 -389.06727 0 243500 -389.06727 -389.06727 0.99963617 1.0653705 0.58802113 1.3455169 -389.06727 0 243600 -389.06727 -389.06727 0.069913567 -0.34867317 0.50871146 0.04970241 -389.06727 0 243700 -389.06727 -389.06727 -0.014901407 0.0028013375 -0.12404315 0.076537592 -389.06727 0 243800 -389.06727 -389.06727 0.054569782 0.11898446 -0.0099403979 0.054665288 -389.06727 0 243900 -389.06727 -389.06727 -0.0066386989 -0.0079409897 -0.0053724957 -0.0066026113 -389.06727 0 244000 -389.06727 -389.06727 -1.3049864e-05 -1.4266119e-05 -1.1816349e-05 -1.3067124e-05 -389.06727 0 244100 -389.06727 -389.06727 2.8106297e-08 3.432634e-08 2.6246213e-08 2.3746337e-08 -389.06727 0 244109 -389.06727 -389.06727 -4.864889e-09 -1.0634583e-08 8.0461613e-09 -1.2006245e-08 -389.06727 0 Loop time of 0.807964 on 1 procs for 954 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 = -389.060733935 -389.067273141 -389.067273141 Force two-norm initial, final = 0.821024 3.05517e-11 Force max component initial, final = 0.783769 1.44768e-11 Final line search alpha, max atom move = 1 1.44768e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6761 | 0.6761 | 0.6761 | 0.0 | 83.68 Neigh | 0.036328 | 0.036328 | 0.036328 | 0.0 | 4.50 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 3.03 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.11 Other | | 0.07001 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244109 -389.17146 -389.17146 -193.75152 18.815626 -5.2959891 -594.77421 -389.17146 0 244200 -389.17691 -389.17691 24.160662 22.322566 26.948454 23.210967 -389.17691 0 244300 -389.17697 -389.17697 2.0952069 -2.0906943 -3.4228977 11.799213 -389.17697 0 244400 -389.17699 -389.17699 -3.5956423 -4.8448866 -4.5596111 -1.3824291 -389.17699 0 244500 -389.17699 -389.17699 -0.37890082 -0.4441332 -0.21612563 -0.47644364 -389.17699 0 244600 -389.17699 -389.17699 -0.018490174 -0.071750365 0.13889576 -0.12261592 -389.17699 0 244700 -389.17699 -389.17699 -0.00065849834 -0.0015174967 0.00070623563 -0.0011642339 -389.17699 0 244754 -389.17699 -389.17699 -0.00052155389 -0.00060057739 -0.00050956273 -0.00045452153 -389.17699 0 Loop time of 0.612018 on 1 procs for 645 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 = -389.171458332 -389.176987299 -389.176987299 Force two-norm initial, final = 0.754982 1.20883e-06 Force max component initial, final = 0.716637 7.23205e-07 Final line search alpha, max atom move = 1 7.23205e-07 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42435 | 0.42435 | 0.42435 | 0.0 | 69.34 Neigh | 0.11445 | 0.11445 | 0.11445 | 0.0 | 18.70 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 3.75 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.11 Other | | 0.0495 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 266 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244754 -389.27396 -389.27396 -211.21297 -30.966314 -31.888453 -570.78416 -389.27396 0 244800 -389.27881 -389.27881 18.51793 72.332907 57.101191 -73.880307 -389.27881 0 244900 -389.279 -389.279 1.173555 1.4455225 0.98107652 1.094066 -389.279 0 245000 -389.279 -389.279 1.2172032 1.284538 1.0652639 1.3018076 -389.279 0 245100 -389.279 -389.279 0.012540719 0.031071838 0.017419929 -0.01086961 -389.279 0 245200 -389.279 -389.279 1.9404504e-05 -0.00062458979 -0.0002646692 0.00094747249 -389.279 0 245300 -389.279 -389.279 -2.4887762e-05 -2.2586391e-05 -9.6303733e-06 -4.2446523e-05 -389.279 0 245400 -389.279 -389.279 2.7655714e-08 6.4634186e-08 2.5216644e-08 -6.883687e-09 -389.279 0 245467 -389.279 -389.279 -4.6088238e-08 -4.2057791e-08 -2.0334897e-08 -7.5872026e-08 -389.279 0 Loop time of 0.773808 on 1 procs for 713 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 = -389.273963857 -389.279001304 -389.279001304 Force two-norm initial, final = 0.725278 1.09673e-10 Force max component initial, final = 0.687525 9.14172e-11 Final line search alpha, max atom move = 1 9.14172e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59256 | 0.59256 | 0.59256 | 0.0 | 76.58 Neigh | 0.047547 | 0.047547 | 0.047547 | 0.0 | 6.14 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 2.62 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.10 Other | | 0.1125 | | | 14.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 106 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 : 245467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245467 -389.36376 -389.36376 -242.41981 -118.36837 -52.26771 -556.62334 -389.36376 0 245500 -389.36802 -389.36802 61.054876 59.446789 67.043605 56.674233 -389.36802 0 245600 -389.36835 -389.36835 8.4647863 10.282277 20.932479 -5.8203972 -389.36835 0 245700 -389.3684 -389.3684 -5.0438474 -3.9985694 -0.58941237 -10.543561 -389.3684 0 245800 -389.36841 -389.36841 -2.8394146 -2.5273176 -2.1841428 -3.8067835 -389.36841 0 245900 -389.36841 -389.36841 0.23105906 0.208056 0.25021599 0.2349052 -389.36841 0 246000 -389.36841 -389.36841 0.0039109892 -0.0033223602 0.060125838 -0.04507051 -389.36841 0 246100 -389.36841 -389.36841 1.3085663e-05 -6.3359893e-05 3.3987627e-06 9.921812e-05 -389.36841 0 246200 -389.36841 -389.36841 4.2429639e-06 1.8682629e-05 3.9016719e-05 -4.4970456e-05 -389.36841 0 246300 -389.36841 -389.36841 4.3077503e-08 7.4952154e-08 3.7847286e-08 1.6433071e-08 -389.36841 0 246365 -389.36841 -389.36841 1.5511073e-08 2.3744373e-08 1.8456053e-08 4.3327938e-09 -389.36841 0 Loop time of 1.7113 on 1 procs for 898 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 = -389.363756508 -389.368410486 -389.368410486 Force two-norm initial, final = 0.719217 3.71806e-11 Force max component initial, final = 0.670259 2.85769e-11 Final line search alpha, max atom move = 1 2.85769e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 67.54 Neigh | 0.29724 | 0.29724 | 0.29724 | 0.0 | 17.37 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 6.12 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.06 Other | | 0.1523 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 344 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246365 -389.43709 -389.43709 -225.82608 -157.66041 -42.235115 -477.58271 -389.43709 0 246400 -389.44036 -389.44036 -57.323033 -75.127116 -41.474305 -55.367677 -389.44036 0 246500 -389.44051 -389.44051 -0.57514547 -1.8004261 0.27860756 -0.20361783 -389.44051 0 246600 -389.44051 -389.44051 -0.15088793 -0.0094577502 -0.29628929 -0.14691675 -389.44051 0 246700 -389.44051 -389.44051 -0.070789929 -0.047092171 -0.086834242 -0.078443373 -389.44051 0 246800 -389.44051 -389.44051 -0.0011327472 0.0056986534 -0.040988634 0.031891739 -389.44051 0 246900 -389.44051 -389.44051 0.00019798168 -9.868341e-05 -0.00032956308 0.0010221915 -389.44051 0 247000 -389.44051 -389.44051 2.8731276e-05 2.0618952e-05 2.7830999e-05 3.7743878e-05 -389.44051 0 247100 -389.44051 -389.44051 -1.2480383e-07 -2.513534e-07 2.3961163e-07 -3.6266972e-07 -389.44051 0 247200 -389.44051 -389.44051 5.1717915e-09 4.9649291e-08 -5.680076e-08 2.2666843e-08 -389.44051 0 247264 -389.44051 -389.44051 -7.1773304e-09 -6.3504374e-09 -6.9819947e-09 -8.1995591e-09 -389.44051 0 Loop time of 0.839448 on 1 procs for 899 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 = -389.437088559 -389.440512683 -389.440512683 Force two-norm initial, final = 0.63257 1.78213e-11 Force max component initial, final = 0.574877 9.87179e-12 Final line search alpha, max atom move = 1 9.87179e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71002 | 0.71002 | 0.71002 | 0.0 | 84.58 Neigh | 0.018165 | 0.018165 | 0.018165 | 0.0 | 2.16 Comm | 0.022067 | 0.022067 | 0.022067 | 0.0 | 2.63 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.09 Other | | 0.08824 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 247264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247264 -389.48871 -389.48871 -161.96032 -172.21637 -8.7516448 -304.91294 -389.48871 0 247300 -389.49025 -389.49025 -2.5277709 1.4735129 0.61186956 -9.6686953 -389.49025 0 247400 -389.4903 -389.4903 0.87596643 1.0764367 1.0180898 0.53337275 -389.4903 0 247500 -389.4903 -389.4903 1.5680074 2.2649533 1.2946647 1.1444041 -389.4903 0 247600 -389.4903 -389.4903 0.28355575 0.05429583 0.07105168 0.72531973 -389.4903 0 247700 -389.4903 -389.4903 0.0075157513 0.18414415 -0.16497895 0.0033820521 -389.4903 0 247800 -389.4903 -389.4903 0.0012619246 0.0020533919 0.0007849906 0.00094739116 -389.4903 0 247900 -389.4903 -389.4903 6.467887e-05 -0.00073548468 -0.00049052658 0.0014200479 -389.4903 0 248000 -389.4903 -389.4903 -7.0871048e-07 -3.3599643e-08 1.1458504e-07 -2.2071168e-06 -389.4903 0 248100 -389.4903 -389.4903 -1.5698932e-09 -3.5340688e-09 -4.0096145e-09 2.8340039e-09 -389.4903 0 248171 -389.4903 -389.4903 -3.5804518e-09 -3.5805479e-09 -3.1049619e-09 -4.0558455e-09 -389.4903 0 Loop time of 1.09432 on 1 procs for 907 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 = -389.488709116 -389.490300075 -389.490300075 Force two-norm initial, final = 0.439277 7.94421e-12 Force max component initial, final = 0.366911 4.8809e-12 Final line search alpha, max atom move = 1 4.8809e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94432 | 0.94432 | 0.94432 | 0.0 | 86.29 Neigh | 0.011675 | 0.011675 | 0.011675 | 0.0 | 1.07 Comm | 0.02235 | 0.02235 | 0.02235 | 0.0 | 2.04 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.08 Other | | 0.1149 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248171 -389.51491 -389.51491 -56.920947 -142.44871 42.876759 -71.190887 -389.51491 0 248200 -389.51509 -389.51509 -1.1042799 -1.8990235 -0.28194783 -1.1318683 -389.51509 0 248300 -389.5151 -389.5151 -0.023003185 -0.019423911 -0.014773067 -0.034812578 -389.5151 0 248400 -389.5151 -389.5151 -0.0098257794 -0.017726108 0.00069309407 -0.012444324 -389.5151 0 248500 -389.5151 -389.5151 -0.00045732069 -0.00035924518 -0.00041845822 -0.00059425867 -389.5151 0 248600 -389.5151 -389.5151 -2.5282282e-07 -9.107633e-08 -3.6612186e-07 -3.0127028e-07 -389.5151 0 248698 -389.5151 -389.5151 -9.1026645e-09 -5.225542e-09 -3.9300332e-09 -1.8152418e-08 -389.5151 0 Loop time of 0.878571 on 1 procs for 527 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51490891 -389.515098811 -389.515098811 Force two-norm initial, final = 0.203805 2.74979e-11 Force max component initial, final = 0.171374 2.18378e-11 Final line search alpha, max atom move = 1 2.18378e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77078 | 0.77078 | 0.77078 | 0.0 | 87.73 Neigh | 0.0046308 | 0.0046308 | 0.0046308 | 0.0 | 0.53 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 3.37 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.06 Other | | 0.07287 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248698 -389.51635 -389.51635 61.159017 -64.110571 92.092739 155.49488 -389.51635 0 248700 -389.51638 -389.51638 -4.4211972 1.7690755 -3.5655382 -11.467129 -389.51638 0 248800 -389.51656 -389.51656 -1.6592286 -1.1762937 -5.0181883 1.2167961 -389.51656 0 248900 -389.51656 -389.51656 -1.5387857 -0.64473376 -3.5103063 -0.46131714 -389.51656 0 249000 -389.51656 -389.51656 -0.72765868 -2.0222716 0.27861582 -0.43932021 -389.51656 0 249100 -389.51656 -389.51656 0.0008188757 0.074474715 0.015921582 -0.087939669 -389.51656 0 249200 -389.51656 -389.51656 -0.0060469654 0.039136739 0.0022769408 -0.059554576 -389.51656 0 249242 -389.51656 -389.51656 -0.00028357514 0.00016633661 0.00097524514 -0.0019923072 -389.51656 0 Loop time of 0.499963 on 1 procs for 544 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 = -389.516349657 -389.51655931 -389.51655931 Force two-norm initial, final = 0.233734 4.43005e-06 Force max component initial, final = 0.187055 2.39648e-06 Final line search alpha, max atom move = 1 2.39648e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39569 | 0.39569 | 0.39569 | 0.0 | 79.14 Neigh | 0.030567 | 0.030567 | 0.030567 | 0.0 | 6.11 Comm | 0.029725 | 0.029725 | 0.029725 | 0.0 | 5.95 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.10 Other | | 0.04336 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249242 -389.4973 -389.4973 116.27863 -15.315123 109.70933 254.44169 -389.4973 0 249300 -389.49799 -389.49799 -0.67398211 -7.6203191 1.7757834 3.8225894 -389.49799 0 249400 -389.498 -389.498 1.2113042 1.1547006 0.90810531 1.5711068 -389.498 0 249500 -389.498 -389.498 -0.086952399 -0.30848093 -0.20101823 0.24864196 -389.498 0 249596 -389.498 -389.498 0.01337555 0.029769167 0.0042515407 0.0061059431 -389.498 0 Loop time of 0.312438 on 1 procs for 354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.497304539 -389.498002514 -389.498002514 Force two-norm initial, final = 0.344425 7.25474e-05 Force max component initial, final = 0.306108 3.5824e-05 Final line search alpha, max atom move = 1 3.5824e-05 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25199 | 0.25199 | 0.25199 | 0.0 | 80.65 Neigh | 0.019409 | 0.019409 | 0.019409 | 0.0 | 6.21 Comm | 0.010286 | 0.010286 | 0.010286 | 0.0 | 3.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.11 Other | | 0.03035 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249596 -389.45573 -389.45573 74.844032 17.400342 34.062123 173.06963 -389.45573 0 249600 -389.45617 -389.45617 -70.341677 -175.80071 -175.36006 140.13574 -389.45617 0 249700 -389.45638 -389.45638 1.9123336 2.2241809 1.9280936 1.5847262 -389.45638 0 249800 -389.45638 -389.45638 -0.018719688 -0.035371404 0.026970299 -0.047757959 -389.45638 0 249858 -389.45638 -389.45638 -0.026269439 -0.12103861 0.0044273565 0.037802935 -389.45638 0 Loop time of 0.218985 on 1 procs for 262 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.455729067 -389.456380149 -389.456380149 Force two-norm initial, final = 0.233385 0.000168502 Force max component initial, final = 0.20824 0.000145654 Final line search alpha, max atom move = 1 0.000145654 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17937 | 0.17937 | 0.17937 | 0.0 | 81.91 Neigh | 0.010787 | 0.010787 | 0.010787 | 0.0 | 4.93 Comm | 0.0072281 | 0.0072281 | 0.0072281 | 0.0 | 3.30 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.03 Modify | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.12 Other | | 0.02128 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249858 -389.41375 -389.41375 142.89943 16.502974 92.506465 319.68885 -389.41375 0 249900 -389.41511 -389.41511 -7.2485942 -6.8787007 -7.7992624 -7.0678196 -389.41511 0 250000 -389.41514 -389.41514 -0.31643505 -1.9441496 -0.45018152 1.445026 -389.41514 0 250100 -389.41514 -389.41514 -0.23663944 -0.29199147 -0.26740787 -0.15051897 -389.41514 0 250200 -389.41514 -389.41514 0.0036060031 -0.014478622 0.079426859 -0.054130227 -389.41514 0 250300 -389.41514 -389.41514 -2.5406351e-05 -2.066869e-05 -2.1528565e-05 -3.4021797e-05 -389.41514 0 250400 -389.41514 -389.41514 -4.2360626e-08 -1.0144523e-06 4.4559426e-08 8.4281103e-07 -389.41514 0 250469 -389.41514 -389.41514 1.233006e-08 4.5260025e-09 4.8546418e-08 -1.608224e-08 -389.41514 0 Loop time of 0.481644 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.413747962 -389.415139355 -389.415139355 Force two-norm initial, final = 0.422343 6.49508e-11 Force max component initial, final = 0.384687 5.8425e-11 Final line search alpha, max atom move = 1 5.8425e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40137 | 0.40137 | 0.40137 | 0.0 | 83.33 Neigh | 0.018038 | 0.018038 | 0.018038 | 0.0 | 3.75 Comm | 0.015373 | 0.015373 | 0.015373 | 0.0 | 3.19 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.12 Other | | 0.04618 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250469 -389.36211 -389.36211 108.6243 -32.408047 75.958321 282.32264 -389.36211 0 250500 -389.36341 -389.36341 0.38814977 -16.014396 16.4506 0.72824539 -389.36341 0 250600 -389.36346 -389.36346 -0.0037710742 0.019831834 -0.013206053 -0.017939004 -389.36346 0 250700 -389.36346 -389.36346 0.0027682039 0.015740821 0.0075559589 -0.014992168 -389.36346 0 250800 -389.36346 -389.36346 -7.1770659e-05 3.156561e-05 8.3266892e-05 -0.00033014448 -389.36346 0 250900 -389.36346 -389.36346 -1.4935493e-08 -3.8668359e-08 3.8455851e-08 -4.4593973e-08 -389.36346 0 251000 -389.36346 -389.36346 8.339233e-10 5.3674515e-10 8.1828663e-10 1.1467381e-09 -389.36346 0 251004 -389.36346 -389.36346 1.7990907e-09 3.1790743e-11 1.9577725e-10 5.169704e-09 -389.36346 0 Loop time of 0.427014 on 1 procs for 535 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 = -389.362108472 -389.363455096 -389.363455096 Force two-norm initial, final = 0.379124 7.38776e-12 Force max component initial, final = 0.339775 6.22105e-12 Final line search alpha, max atom move = 1 6.22105e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35272 | 0.35272 | 0.35272 | 0.0 | 82.60 Neigh | 0.01886 | 0.01886 | 0.01886 | 0.0 | 4.42 Comm | 0.013996 | 0.013996 | 0.013996 | 0.0 | 3.28 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.11 Other | | 0.04084 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251004 -389.30614 -389.30614 102.81339 -21.347926 51.748544 278.03954 -389.30614 0 251100 -389.30742 -389.30742 0.47540983 0.013688028 0.42409961 0.98844185 -389.30742 0 251200 -389.30742 -389.30742 -0.034638482 -0.024324264 -0.037097431 -0.042493749 -389.30742 0 251300 -389.30742 -389.30742 -0.0017220295 0.0093587611 -0.0010094198 -0.01351543 -389.30742 0 251400 -389.30742 -389.30742 -0.016728584 -0.016866438 -0.017449552 -0.015869762 -389.30742 0 251500 -389.30742 -389.30742 -1.5105718e-06 -6.9868596e-06 -8.1650048e-06 1.0620149e-05 -389.30742 0 251600 -389.30742 -389.30742 -1.3034446e-08 5.8681403e-08 -9.3808565e-08 -3.9761762e-09 -389.30742 0 251691 -389.30742 -389.30742 1.893193e-09 5.6449518e-10 4.8859e-09 2.29184e-10 -389.30742 0 Loop time of 0.591293 on 1 procs for 687 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 = -389.306137552 -389.307418769 -389.307418769 Force two-norm initial, final = 0.3655 1.29301e-11 Force max component initial, final = 0.334659 5.88181e-12 Final line search alpha, max atom move = 1 5.88181e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50389 | 0.50389 | 0.50389 | 0.0 | 85.22 Neigh | 0.014528 | 0.014528 | 0.014528 | 0.0 | 2.46 Comm | 0.017678 | 0.017678 | 0.017678 | 0.0 | 2.99 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.11 Other | | 0.05442 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251691 -389.25286 -389.25286 149.21028 82.043857 29.251729 336.33527 -389.25286 0 251700 -389.25405 -389.25405 5.5345177 -27.519533 8.2101843 35.912902 -389.25405 0 251800 -389.25425 -389.25425 -1.9392778 0.57512363 -4.8075057 -1.5854512 -389.25425 0 251900 -389.25426 -389.25426 0.46915168 -2.5337843 -0.33026503 4.2715044 -389.25426 0 252000 -389.25426 -389.25426 0.53724689 0.68760409 0.57030956 0.35382701 -389.25426 0 252100 -389.25426 -389.25426 -0.010759972 -0.019089369 0.019122713 -0.032313261 -389.25426 0 252200 -389.25426 -389.25426 0.017497495 0.021209238 0.01445233 0.016830917 -389.25426 0 252300 -389.25426 -389.25426 -3.458001e-07 -4.6904042e-05 1.8238273e-05 2.7628369e-05 -389.25426 0 252400 -389.25426 -389.25426 -6.8985508e-06 -6.7823799e-06 -5.1539389e-06 -8.7593335e-06 -389.25426 0 252500 -389.25426 -389.25426 -1.3044563e-07 -9.6976179e-08 -1.403245e-07 -1.5403621e-07 -389.25426 0 252579 -389.25426 -389.25426 -1.2450185e-08 -1.2094482e-08 -1.3781911e-08 -1.1474162e-08 -389.25426 0 Loop time of 0.84191 on 1 procs for 888 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 = -389.25286376 -389.254256968 -389.254256968 Force two-norm initial, final = 0.436688 3.04343e-11 Force max component initial, final = 0.404873 1.65961e-11 Final line search alpha, max atom move = 1 1.65961e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66374 | 0.66374 | 0.66374 | 0.0 | 78.84 Neigh | 0.062769 | 0.062769 | 0.062769 | 0.0 | 7.46 Comm | 0.025393 | 0.025393 | 0.025393 | 0.0 | 3.02 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.11 Other | | 0.08888 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 252579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252579 -389.20806 -389.20806 170.23627 135.31769 23.960883 351.43024 -389.20806 0 252600 -389.20907 -389.20907 -12.641973 -36.510727 37.905113 -39.320305 -389.20907 0 252700 -389.20916 -389.20916 1.1067358 1.2107123 0.99603667 1.1134584 -389.20916 0 252800 -389.20916 -389.20916 0.88653994 0.35045606 1.5204301 0.78873369 -389.20916 0 252900 -389.20916 -389.20916 -0.61804689 -0.87016949 -0.50724544 -0.47672574 -389.20916 0 253000 -389.20916 -389.20916 0.033510173 0.025180632 -0.076906618 0.15225651 -389.20916 0 253100 -389.20916 -389.20916 0.0011726548 0.0011566471 0.0021999282 0.00016138899 -389.20916 0 253200 -389.20916 -389.20916 1.2009395e-05 1.6116305e-05 3.7767191e-06 1.6135161e-05 -389.20916 0 253300 -389.20916 -389.20916 -3.828376e-08 -2.2446309e-07 -1.0158032e-07 2.1119212e-07 -389.20916 0 253400 -389.20916 -389.20916 1.0653487e-09 1.7286284e-08 -4.4224492e-09 -9.667789e-09 -389.20916 0 253500 -389.20916 -389.20916 -2.4000887e-09 -1.3323162e-09 -3.2529577e-09 -2.6149922e-09 -389.20916 0 253507 -389.20916 -389.20916 5.363614e-09 9.5340173e-09 2.12335e-09 4.4334746e-09 -389.20916 0 Loop time of 0.852248 on 1 procs for 928 steps with 116 atoms 95.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208058634 -389.209164955 -389.209164955 Force two-norm initial, final = 0.464764 1.39785e-11 Force max component initial, final = 0.423124 1.14801e-11 Final line search alpha, max atom move = 1 1.14801e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7127 | 0.7127 | 0.7127 | 0.0 | 83.63 Neigh | 0.029184 | 0.029184 | 0.029184 | 0.0 | 3.42 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 3.09 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.11 Other | | 0.08285 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253507 -389.17417 -389.17417 172.85839 153.49261 21.751674 343.33088 -389.17417 0 253600 -389.17496 -389.17496 -0.26194079 -0.19718427 0.39189026 -0.98052838 -389.17496 0 253700 -389.17496 -389.17496 -0.43502239 0.19363445 -1.1512817 -0.34741991 -389.17496 0 253800 -389.17496 -389.17496 -0.64443816 -0.71192178 -0.11248356 -1.1089091 -389.17496 0 253900 -389.17496 -389.17496 -0.0025529224 0.015688679 -0.13529977 0.11195232 -389.17496 0 254000 -389.17496 -389.17496 0.00014851815 0.00014278544 0.00021093443 9.1834568e-05 -389.17496 0 254002 -389.17496 -389.17496 -1.6349003e-05 -5.4541391e-06 -1.7043274e-05 -2.6549596e-05 -389.17496 0 Loop time of 0.445738 on 1 procs for 495 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 = -389.174174676 -389.174961937 -389.174961937 Force two-norm initial, final = 0.459004 1.36007e-07 Force max component initial, final = 0.413464 3.19708e-08 Final line search alpha, max atom move = 1 3.19708e-08 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36051 | 0.36051 | 0.36051 | 0.0 | 80.88 Neigh | 0.029839 | 0.029839 | 0.029839 | 0.0 | 6.69 Comm | 0.014222 | 0.014222 | 0.014222 | 0.0 | 3.19 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.04057 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 254002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254002 -389.15079 -389.15079 185.52793 168.49337 28.539436 359.55097 -389.15079 0 254100 -389.15151 -389.15151 2.9051658 2.2630471 1.9741062 4.4783441 -389.15151 0 254200 -389.15152 -389.15152 0.014931979 0.099051713 -0.08055555 0.026299774 -389.15152 0 254300 -389.15152 -389.15152 0.076244845 0.068424426 0.082556181 0.077753928 -389.15152 0 254400 -389.15152 -389.15152 -0.00068225879 -0.0064678786 -0.0066172839 0.011038386 -389.15152 0 254500 -389.15152 -389.15152 -1.1406168e-05 -1.1540677e-05 -1.1981078e-05 -1.0696748e-05 -389.15152 0 254600 -389.15152 -389.15152 -2.5089694e-06 -1.0932129e-06 -2.2250634e-06 -4.2086319e-06 -389.15152 0 254700 -389.15152 -389.15152 3.3031434e-10 -1.1487311e-09 -3.1327991e-09 5.2724732e-09 -389.15152 0 254735 -389.15152 -389.15152 -1.8473459e-08 -2.7342064e-08 -9.3020334e-09 -1.877628e-08 -389.15152 0 Loop time of 0.681141 on 1 procs for 733 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150787451 -389.151516329 -389.151516329 Force two-norm initial, final = 0.483059 4.20629e-11 Force max component initial, final = 0.433094 3.29381e-11 Final line search alpha, max atom move = 1 3.29381e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.559 | 0.559 | 0.559 | 0.0 | 82.07 Neigh | 0.029667 | 0.029667 | 0.029667 | 0.0 | 4.36 Comm | 0.022201 | 0.022201 | 0.022201 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.12 Other | | 0.06932 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254735 -389.13637 -389.13637 166.58666 103.30699 31.472483 364.9805 -389.13637 0 254800 -389.13702 -389.13702 -0.81228491 -7.9205229 1.5901208 3.8935474 -389.13702 0 254900 -389.13704 -389.13704 1.0053255 2.0549879 0.11837387 0.84261459 -389.13704 0 255000 -389.13704 -389.13704 -2.5363522 -1.6778714 -3.3813794 -2.5498059 -389.13704 0 255100 -389.13704 -389.13704 0.011299074 0.21750837 -0.065238066 -0.11837308 -389.13704 0 255200 -389.13704 -389.13704 0.031408616 0.036747666 0.01966464 0.03781354 -389.13704 0 255300 -389.13704 -389.13704 -8.6865147e-05 -6.4048324e-05 -0.00013961434 -5.6932772e-05 -389.13704 0 255400 -389.13704 -389.13704 8.2658068e-07 -2.4777429e-06 9.6009335e-06 -4.6434486e-06 -389.13704 0 255500 -389.13704 -389.13704 -1.0521109e-07 -2.4555966e-07 -6.6028418e-08 -4.0451767e-09 -389.13704 0 255524 -389.13704 -389.13704 -4.7851109e-08 -1.3458059e-07 -2.5252796e-08 1.6280062e-08 -389.13704 0 Loop time of 0.880625 on 1 procs for 789 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 = -389.136372713 -389.137040491 -389.137040491 Force two-norm initial, final = 0.461025 1.66708e-10 Force max component initial, final = 0.439737 1.62175e-10 Final line search alpha, max atom move = 1 1.62175e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7155 | 0.7155 | 0.7155 | 0.0 | 81.25 Neigh | 0.052362 | 0.052362 | 0.052362 | 0.0 | 5.95 Comm | 0.024336 | 0.024336 | 0.024336 | 0.0 | 2.76 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.10 Other | | 0.08741 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255524 -389.1304 -389.1304 135.74092 17.219478 29.844236 360.15903 -389.1304 0 255600 -389.13103 -389.13103 4.075483 -1.5010456 5.3890343 8.3384602 -389.13103 0 255700 -389.13103 -389.13103 -0.13346628 -0.052272534 -0.24611563 -0.10201066 -389.13103 0 255800 -389.13103 -389.13103 -0.71800054 -0.4889684 -1.0204807 -0.64455253 -389.13103 0 255900 -389.13103 -389.13103 -0.033451927 -0.031758687 -0.06411097 -0.0044861248 -389.13103 0 256000 -389.13103 -389.13103 -0.034410314 -0.03950615 -0.030782814 -0.032941979 -389.13103 0 256100 -389.13103 -389.13103 -0.00023915144 -0.00065336266 -0.00032430857 0.0002602169 -389.13103 0 256140 -389.13103 -389.13103 1.4740395e-07 3.8484584e-06 1.600383e-06 -5.0066296e-06 -389.13103 0 Loop time of 0.593613 on 1 procs for 616 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 = -389.130402234 -389.131029707 -389.131029707 Force two-norm initial, final = 0.437975 3.96163e-08 Force max component initial, final = 0.43402 9.0833e-09 Final line search alpha, max atom move = 1 9.0833e-09 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49253 | 0.49253 | 0.49253 | 0.0 | 82.97 Neigh | 0.025744 | 0.025744 | 0.025744 | 0.0 | 4.34 Comm | 0.018844 | 0.018844 | 0.018844 | 0.0 | 3.17 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.11 Other | | 0.05572 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256140 -389.13408 -389.13408 114.98387 -27.279857 40.755061 331.4764 -389.13408 0 256200 -389.1346 -389.1346 3.2534379 3.9950048 5.0992851 0.66602372 -389.1346 0 256300 -389.13461 -389.13461 0.62725866 -0.038006471 0.87311306 1.0466694 -389.13461 0 256400 -389.13461 -389.13461 -0.043919763 -0.042091728 -0.050312675 -0.039354887 -389.13461 0 256500 -389.13461 -389.13461 0.032761983 0.029488962 0.059849157 0.0089478286 -389.13461 0 256600 -389.13461 -389.13461 1.6241596e-05 6.0844241e-05 2.7816805e-05 -3.9936259e-05 -389.13461 0 256700 -389.13461 -389.13461 2.0454294e-08 -7.5011008e-08 1.8128814e-08 1.1824508e-07 -389.13461 0 256707 -389.13461 -389.13461 -9.962922e-09 -9.632155e-09 -6.27032e-09 -1.3986291e-08 -389.13461 0 Loop time of 0.50696 on 1 procs for 567 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 = -389.134076552 -389.134609335 -389.134609335 Force two-norm initial, final = 0.405537 4.16409e-11 Force max component initial, final = 0.399526 1.68538e-11 Final line search alpha, max atom move = 1 1.68538e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41171 | 0.41171 | 0.41171 | 0.0 | 81.21 Neigh | 0.027971 | 0.027971 | 0.027971 | 0.0 | 5.52 Comm | 0.017056 | 0.017056 | 0.017056 | 0.0 | 3.36 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04951 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256707 -389.1482 -389.1482 79.083857 -70.489005 56.46789 251.27269 -389.1482 0 256800 -389.14853 -389.14853 -15.366754 -15.442557 -22.911412 -7.7462941 -389.14853 0 256900 -389.14853 -389.14853 0.016712316 -0.02163267 0.17021255 -0.098442931 -389.14853 0 257000 -389.14853 -389.14853 0.091521487 0.063826694 0.084385483 0.12635228 -389.14853 0 257100 -389.14853 -389.14853 0.012814461 0.023048499 0.014230326 0.0011645588 -389.14853 0 257151 -389.14853 -389.14853 -0.00099647411 -0.00075175941 4.8091254e-05 -0.0022857542 -389.14853 0 Loop time of 0.390819 on 1 procs for 444 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 = -389.148199431 -389.148529544 -389.148529544 Force two-norm initial, final = 0.324119 2.91656e-06 Force max component initial, final = 0.302905 2.75488e-06 Final line search alpha, max atom move = 1 2.75488e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3176 | 0.3176 | 0.3176 | 0.0 | 81.27 Neigh | 0.022135 | 0.022135 | 0.022135 | 0.0 | 5.66 Comm | 0.013193 | 0.013193 | 0.013193 | 0.0 | 3.38 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.11 Other | | 0.03737 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257151 -389.17004 -389.17004 27.420547 -113.22415 62.47555 133.01024 -389.17004 0 257200 -389.17032 -389.17032 3.9410628 2.0755976 2.4858721 7.2617188 -389.17032 0 257300 -389.17033 -389.17033 -0.80823452 -0.46768009 -0.80423125 -1.1527922 -389.17033 0 257400 -389.17033 -389.17033 0.064134973 0.28059704 -0.13147401 0.043281893 -389.17033 0 257500 -389.17033 -389.17033 0.15346099 0.17642914 0.29748511 -0.013531275 -389.17033 0 257600 -389.17033 -389.17033 -0.0097236799 -0.0068993073 -0.014703667 -0.0075680655 -389.17033 0 257700 -389.17033 -389.17033 0.00010875939 0.00010734134 0.00019732125 2.1615583e-05 -389.17033 0 257800 -389.17033 -389.17033 -2.2292748e-07 -2.8663314e-07 -1.8924323e-07 -1.9290606e-07 -389.17033 0 257900 -389.17033 -389.17033 -8.2886355e-08 -1.2939361e-07 -7.5661275e-08 -4.3604184e-08 -389.17033 0 257935 -389.17033 -389.17033 5.6469927e-09 1.4276614e-09 7.4417256e-09 8.0715912e-09 -389.17033 0 Loop time of 0.688079 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170036316 -389.170325554 -389.170325554 Force two-norm initial, final = 0.231551 1.73982e-11 Force max component initial, final = 0.160359 9.72967e-12 Final line search alpha, max atom move = 1 9.72967e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5815 | 0.5815 | 0.5815 | 0.0 | 84.51 Neigh | 0.013096 | 0.013096 | 0.013096 | 0.0 | 1.90 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 3.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.12 Other | | 0.06982 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257935 -389.19794 -389.19794 -16.364035 -125.28218 61.110966 15.079113 -389.19794 0 258000 -389.19846 -389.19846 -4.4605803 -3.1604429 -5.0485069 -5.1727911 -389.19846 0 258100 -389.19847 -389.19847 0.34705442 0.013548942 0.57343381 0.4541805 -389.19847 0 258200 -389.19847 -389.19847 -0.04217514 0.028411661 -0.098196412 -0.05674067 -389.19847 0 258300 -389.19847 -389.19847 -0.0026134116 -0.0025934936 -0.0031629535 -0.0020837876 -389.19847 0 258400 -389.19847 -389.19847 -0.00022947941 -0.00027767414 -0.00018834077 -0.00022242332 -389.19847 0 258500 -389.19847 -389.19847 -3.9864807e-07 -2.1706292e-06 1.7432011e-06 -7.6851612e-07 -389.19847 0 258587 -389.19847 -389.19847 -5.187872e-09 -6.744621e-09 -4.7524983e-09 -4.0664967e-09 -389.19847 0 Loop time of 0.595395 on 1 procs for 652 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197943805 -389.198465562 -389.198465562 Force two-norm initial, final = 0.188716 1.97394e-11 Force max component initial, final = 0.151045 8.13304e-12 Final line search alpha, max atom move = 1 8.13304e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49913 | 0.49913 | 0.49913 | 0.0 | 83.83 Neigh | 0.014348 | 0.014348 | 0.014348 | 0.0 | 2.41 Comm | 0.019869 | 0.019869 | 0.019869 | 0.0 | 3.34 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.13 Other | | 0.06113 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258587 -389.23052 -389.23052 -50.976211 -118.49887 48.005001 -82.434765 -389.23052 0 258600 -389.23127 -389.23127 -3.3481577 -2.0608252 -4.7961135 -3.1875344 -389.23127 0 258700 -389.23132 -389.23132 -1.1191141 -0.039369128 -4.8323543 1.5143811 -389.23132 0 258800 -389.23132 -389.23132 0.78012446 1.7015714 0.43501791 0.20378403 -389.23132 0 258900 -389.23132 -389.23132 -0.0058776235 0.25152806 -0.22178249 -0.047378436 -389.23132 0 259000 -389.23132 -389.23132 5.6236946e-06 0.0014716983 0.0015326985 -0.0029875258 -389.23132 0 259100 -389.23132 -389.23132 -0.0010733879 -0.0013008112 -0.00097627924 -0.00094307314 -389.23132 0 259200 -389.23132 -389.23132 -2.5740381e-07 -1.8796559e-05 5.747874e-05 -3.9454393e-05 -389.23132 0 259300 -389.23132 -389.23132 -9.6564247e-09 4.2582791e-07 1.184003e-07 -5.7319748e-07 -389.23132 0 259400 -389.23132 -389.23132 -1.4545129e-08 -1.6197672e-08 -1.3155281e-08 -1.4282434e-08 -389.23132 0 259402 -389.23132 -389.23132 7.9451964e-10 1.1846362e-09 3.057863e-10 8.9313637e-10 -389.23132 0 Loop time of 0.682933 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 = -389.230521496 -389.231317449 -389.231317449 Force two-norm initial, final = 0.206979 2.68762e-12 Force max component initial, final = 0.14286 1.42826e-12 Final line search alpha, max atom move = 1 1.42826e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58058 | 0.58058 | 0.58058 | 0.0 | 85.01 Neigh | 0.010641 | 0.010641 | 0.010641 | 0.0 | 1.56 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 3.27 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.12 Other | | 0.0684 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259402 -389.26376 -389.26376 -69.365406 -94.606761 21.314574 -134.80403 -389.26376 0 259500 -389.26459 -389.26459 1.0820915 2.3844876 0.67540629 0.1863807 -389.26459 0 259600 -389.26459 -389.26459 -0.093187207 0.12811368 0.56828058 -0.97595588 -389.26459 0 259700 -389.26459 -389.26459 -0.8746544 -1.9088424 -0.90968023 0.1945594 -389.26459 0 259800 -389.26459 -389.26459 -0.02412536 -0.0073674539 -0.029638915 -0.03536971 -389.26459 0 259900 -389.26459 -389.26459 -0.022269988 -0.030518698 -0.0066696532 -0.029621614 -389.26459 0 260000 -389.26459 -389.26459 -4.7469386e-05 0.00083194791 -0.00047454096 -0.00049981511 -389.26459 0 260100 -389.26459 -389.26459 -4.3317619e-05 -4.9791935e-05 -4.5683773e-05 -3.4477147e-05 -389.26459 0 260200 -389.26459 -389.26459 -1.6130932e-08 -2.9622439e-07 1.5027561e-07 9.7555988e-08 -389.26459 0 260239 -389.26459 -389.26459 1.6993739e-09 3.2766833e-09 6.5458261e-10 1.1668558e-09 -389.26459 0 Loop time of 0.73315 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263762555 -389.264588963 -389.264588963 Force two-norm initial, final = 0.218863 7.76361e-12 Force max component initial, final = 0.162499 3.94961e-12 Final line search alpha, max atom move = 1 3.94961e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61323 | 0.61323 | 0.61323 | 0.0 | 83.64 Neigh | 0.02139 | 0.02139 | 0.02139 | 0.0 | 2.92 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 3.30 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.12 Other | | 0.07328 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260239 -389.29437 -389.29437 -66.012597 -48.852727 -4.3375348 -144.84753 -389.29437 0 260300 -389.29494 -389.29494 -21.77494 -28.567835 -12.423981 -24.333003 -389.29494 0 260400 -389.29496 -389.29496 0.80803579 0.75539432 0.89256622 0.77614683 -389.29496 0 260500 -389.29496 -389.29496 0.75269546 1.1609334 0.40486536 0.69228763 -389.29496 0 260600 -389.29496 -389.29496 -0.46842173 -0.37777542 -1.1538744 0.12638459 -389.29496 0 260700 -389.29496 -389.29496 -0.013783845 -0.015063965 0.0085971419 -0.034884711 -389.29496 0 260800 -389.29496 -389.29496 0.00056355637 -0.00070456725 0.0024748727 -7.963633e-05 -389.29496 0 260900 -389.29496 -389.29496 2.7124079e-05 1.5308158e-05 3.5848995e-05 3.0215083e-05 -389.29496 0 261000 -389.29496 -389.29496 -1.7897249e-08 2.619553e-07 -4.0612715e-07 9.0480097e-08 -389.29496 0 261100 -389.29496 -389.29496 8.2514962e-09 9.6488197e-09 6.0178406e-09 9.0878285e-09 -389.29496 0 261110 -389.29496 -389.29496 9.2259714e-09 1.1217481e-08 3.201241e-09 1.3259192e-08 -389.29496 0 Loop time of 0.763017 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294371713 -389.29496277 -389.29496277 Force two-norm initial, final = 0.196008 2.57144e-11 Force max component initial, final = 0.174578 1.5982e-11 Final line search alpha, max atom move = 1 1.5982e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63497 | 0.63497 | 0.63497 | 0.0 | 83.22 Neigh | 0.025226 | 0.025226 | 0.025226 | 0.0 | 3.31 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 3.23 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.11 Other | | 0.07706 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 261110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261110 -389.3183 -389.3183 -30.681496 35.399141 -13.994952 -113.44868 -389.3183 0 261200 -389.31851 -389.31851 -1.3906135 -4.0691915 -1.347176 1.244527 -389.31851 0 261300 -389.31851 -389.31851 -0.84345478 -1.0995521 -1.1602391 -0.27057313 -389.31851 0 261400 -389.31851 -389.31851 -0.3516697 -0.69627949 -0.34133504 -0.01739456 -389.31851 0 261500 -389.31851 -389.31851 0.03327297 0.3503941 -0.32431785 0.073742662 -389.31851 0 261600 -389.31851 -389.31851 0.0041294465 0.0046931448 0.0029814096 0.0047137853 -389.31851 0 261700 -389.31851 -389.31851 1.1696178e-05 2.0598439e-06 2.022229e-05 1.2806402e-05 -389.31851 0 261800 -389.31851 -389.31851 1.1556407e-07 -1.8888882e-08 1.351185e-07 2.3046259e-07 -389.31851 0 261900 -389.31851 -389.31851 -9.2256294e-09 6.0824347e-09 -4.4137023e-08 1.03777e-08 -389.31851 0 262000 -389.31851 -389.31851 3.2820758e-09 4.6720545e-09 8.1987519e-10 4.3542977e-09 -389.31851 0 262100 -389.31851 -389.31851 -9.0781696e-10 1.8860213e-10 -2.0580552e-09 -8.5399778e-10 -389.31851 0 262111 -389.31851 -389.31851 1.5026429e-09 5.3811831e-10 2.9653345e-09 1.0044758e-09 -389.31851 0 Loop time of 0.881358 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318295626 -389.318511665 -389.318511665 Force two-norm initial, final = 0.148073 4.51032e-12 Force max component initial, final = 0.136713 3.57307e-12 Final line search alpha, max atom move = 1 3.57307e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74734 | 0.74734 | 0.74734 | 0.0 | 84.79 Neigh | 0.016017 | 0.016017 | 0.016017 | 0.0 | 1.82 Comm | 0.027448 | 0.027448 | 0.027448 | 0.0 | 3.11 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.13 Other | | 0.08919 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262111 -389.33089 -389.33089 5.2524175 110.06139 -9.7176625 -84.586477 -389.33089 0 262200 -389.33095 -389.33095 -2.6920828 -2.580975 -3.081489 -2.4137843 -389.33095 0 262300 -389.33095 -389.33095 -0.36054998 0.24354429 -0.36037552 -0.96481872 -389.33095 0 262400 -389.33095 -389.33095 -0.38780238 -0.23517486 0.051680755 -0.97991304 -389.33095 0 262500 -389.33095 -389.33095 1.2300493 1.3458255 1.1735739 1.1707485 -389.33095 0 262600 -389.33095 -389.33095 -0.035627289 -0.08391885 0.0080919941 -0.031055012 -389.33095 0 262700 -389.33095 -389.33095 -0.002118685 -0.0025954435 -0.0014237088 -0.0023369028 -389.33095 0 262800 -389.33095 -389.33095 -0.00036609885 -0.00056990438 0.00072587289 -0.001254265 -389.33095 0 262900 -389.33095 -389.33095 1.4058104e-06 1.4560209e-06 1.4422324e-06 1.3191778e-06 -389.33095 0 262988 -389.33095 -389.33095 1.0234718e-08 1.0696475e-08 1.1862968e-08 8.1447117e-09 -389.33095 0 Loop time of 0.756113 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 = -389.33089025 -389.330950651 -389.330950651 Force two-norm initial, final = 0.167928 2.49385e-11 Force max component initial, final = 0.13262 1.42946e-11 Final line search alpha, max atom move = 1 1.42946e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63922 | 0.63922 | 0.63922 | 0.0 | 84.54 Neigh | 0.01572 | 0.01572 | 0.01572 | 0.0 | 2.08 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 3.15 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.12 Other | | 0.07634 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 262988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262988 -389.32805 -389.32805 26.729178 150.88077 -0.1225048 -70.570731 -389.32805 0 263000 -389.32814 -389.32814 -1.643343 2.9880555 -2.9344704 -4.9836142 -389.32814 0 263100 -389.32814 -389.32814 -0.0058916192 -0.022009474 0.014003901 -0.0096692845 -389.32814 0 263200 -389.32814 -389.32814 0.020695483 0.024125959 0.017672908 0.020287583 -389.32814 0 263300 -389.32814 -389.32814 1.1434386e-05 0.00021285225 -0.00022531399 4.6764898e-05 -389.32814 0 263400 -389.32814 -389.32814 8.6703663e-09 7.847729e-08 -8.1045143e-08 2.8578952e-08 -389.32814 0 263431 -389.32814 -389.32814 1.8851705e-08 4.2971318e-09 3.2004674e-08 2.025331e-08 -389.32814 0 Loop time of 0.403721 on 1 procs for 443 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328051632 -389.328144302 -389.328144302 Force two-norm initial, final = 0.202983 5.23844e-11 Force max component initial, final = 0.181803 3.85664e-11 Final line search alpha, max atom move = 1 3.85664e-11 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34142 | 0.34142 | 0.34142 | 0.0 | 84.57 Neigh | 0.0069118 | 0.0069118 | 0.0069118 | 0.0 | 1.71 Comm | 0.012776 | 0.012776 | 0.012776 | 0.0 | 3.16 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.12 Other | | 0.04201 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263431 -389.30687 -389.30687 25.382874 128.16139 2.8841602 -54.896926 -389.30687 0 263500 -389.30712 -389.30712 -0.14514782 -0.8827444 -0.51296256 0.96026349 -389.30712 0 263600 -389.30712 -389.30712 -0.22265394 -0.22029481 -0.10941967 -0.33824733 -389.30712 0 263700 -389.30712 -389.30712 -0.015570655 0.013096326 -0.008232361 -0.051575931 -389.30712 0 263800 -389.30712 -389.30712 -0.0024415022 -0.0040862524 -0.0007048952 -0.002533359 -389.30712 0 263900 -389.30712 -389.30712 1.9840745e-06 -2.1044998e-05 -2.2394749e-05 4.939197e-05 -389.30712 0 264000 -389.30712 -389.30712 1.6943012e-07 1.3898236e-07 1.8843554e-07 1.8087246e-07 -389.30712 0 264100 -389.30712 -389.30712 -5.9245243e-10 -2.7794126e-10 -1.3407504e-09 -1.5866564e-10 -389.30712 0 264109 -389.30712 -389.30712 2.1368262e-09 5.8858476e-09 -3.9255126e-10 9.1718234e-10 -389.30712 0 Loop time of 0.564542 on 1 procs for 678 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306871811 -389.30711921 -389.30711921 Force two-norm initial, final = 0.178274 1.09436e-11 Force max component initial, final = 0.154433 7.09149e-12 Final line search alpha, max atom move = 1 7.09149e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48432 | 0.48432 | 0.48432 | 0.0 | 85.79 Neigh | 0.0048916 | 0.0048916 | 0.0048916 | 0.0 | 0.87 Comm | 0.017499 | 0.017499 | 0.017499 | 0.0 | 3.10 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05701 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 9 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264109 -389.26537 -389.26537 44.659778 86.540256 6.603222 40.835857 -389.26537 0 264200 -389.26622 -389.26622 -0.31650957 -0.69528165 -0.49519939 0.24095233 -389.26622 0 264300 -389.26622 -389.26622 -0.28122204 -0.17076694 -0.28147574 -0.39142344 -389.26622 0 264400 -389.26622 -389.26622 -0.066612245 0.145102 -0.22738432 -0.11755441 -389.26622 0 264500 -389.26622 -389.26622 -0.0025831918 -0.00066898239 -0.0045247589 -0.002555834 -389.26622 0 264600 -389.26622 -389.26622 -3.4266648e-05 -1.0113942e-06 -0.00035376534 0.00025197679 -389.26622 0 264700 -389.26622 -389.26622 -7.9731584e-08 -1.0489372e-08 -9.5825307e-08 -1.3288007e-07 -389.26622 0 264800 -389.26622 -389.26622 -5.3207376e-09 1.339149e-10 -1.2080124e-08 -4.0160034e-09 -389.26622 0 264900 -389.26622 -389.26622 -1.243928e-08 -2.4774917e-08 2.15062e-08 -3.4049121e-08 -389.26622 0 264963 -389.26622 -389.26622 1.1584203e-10 3.7164278e-10 -8.0307918e-10 7.7896251e-10 -389.26622 0 Loop time of 0.718415 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265369772 -389.266219867 -389.266219867 Force two-norm initial, final = 0.161633 2.73686e-12 Force max component initial, final = 0.104284 9.67797e-13 Final line search alpha, max atom move = 1 9.67797e-13 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61035 | 0.61035 | 0.61035 | 0.0 | 84.96 Neigh | 0.011845 | 0.011845 | 0.011845 | 0.0 | 1.65 Comm | 0.022264 | 0.022264 | 0.022264 | 0.0 | 3.10 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.12 Other | | 0.07291 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264963 -389.20416 -389.20416 49.946946 22.912517 2.4494178 124.4789 -389.20416 0 265000 -389.20578 -389.20578 -2.8118389 -2.8559094 -2.9580277 -2.6215797 -389.20578 0 265100 -389.20579 -389.20579 0.046727311 0.05426692 0.40799895 -0.32208393 -389.20579 0 265200 -389.20579 -389.20579 -0.89096637 -0.25665213 -0.60458965 -1.8116573 -389.20579 0 265300 -389.20579 -389.20579 0.052045893 -0.022279995 0.01055207 0.1678656 -389.20579 0 265400 -389.20579 -389.20579 -0.0058045512 -0.027204696 -0.012877178 0.02266822 -389.20579 0 265500 -389.20579 -389.20579 3.71732e-06 1.1134096e-05 1.7893821e-05 -1.7875957e-05 -389.20579 0 265600 -389.20579 -389.20579 1.0111387e-06 2.4479394e-07 -5.7757507e-07 3.3661971e-06 -389.20579 0 265700 -389.20579 -389.20579 -4.5821772e-09 1.0361332e-08 1.9917505e-08 -4.4025368e-08 -389.20579 0 265774 -389.20579 -389.20579 -3.5177235e-09 -4.9624034e-09 -5.416327e-09 -1.7444006e-10 -389.20579 0 Loop time of 0.707792 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 = -389.204155322 -389.205791117 -389.205791117 Force two-norm initial, final = 0.21921 9.61692e-12 Force max component initial, final = 0.150012 6.52759e-12 Final line search alpha, max atom move = 1 6.52759e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.592 | 0.592 | 0.592 | 0.0 | 83.64 Neigh | 0.021354 | 0.021354 | 0.021354 | 0.0 | 3.02 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 3.21 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.07067 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265774 -389.1259 -389.1259 29.934208 -73.460088 -17.055237 180.31795 -389.1259 0 265800 -389.12813 -389.12813 -24.995781 -32.291441 -35.967778 -6.7281254 -389.12813 0 265900 -389.12816 -389.12816 0.029138945 0.6005724 -0.01076237 -0.50239319 -389.12816 0 266000 -389.12816 -389.12816 0.0017484684 -0.0011351675 0.0044435732 0.0019369995 -389.12816 0 266100 -389.12816 -389.12816 0.00064941104 -0.00050475948 2.1262951e-05 0.0024317296 -389.12816 0 266136 -389.12816 -389.12816 -0.004208922 -0.0042842425 -0.0041570974 -0.0041854262 -389.12816 0 Loop time of 0.318991 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 = -389.125901739 -389.12815987 -389.12815987 Force two-norm initial, final = 0.299775 1.05435e-05 Force max component initial, final = 0.217322 5.16464e-06 Final line search alpha, max atom move = 1 5.16464e-06 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25882 | 0.25882 | 0.25882 | 0.0 | 81.14 Neigh | 0.0189 | 0.0189 | 0.0189 | 0.0 | 5.92 Comm | 0.010344 | 0.010344 | 0.010344 | 0.0 | 3.24 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.03 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.11 Other | | 0.03048 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266136 -389.03518 -389.03518 28.190182 -124.90701 -39.98652 249.46408 -389.03518 0 266200 -389.03813 -389.03813 -0.04696115 -1.3527644 1.025484 0.18639694 -389.03813 0 266300 -389.03813 -389.03813 -0.029140601 -0.18345221 0.12919672 -0.033166316 -389.03813 0 266400 -389.03813 -389.03813 -0.016963292 -0.018626362 -0.013390679 -0.018872835 -389.03813 0 266500 -389.03813 -389.03813 0.0027920256 0.011400206 -0.0040222678 0.00099813899 -389.03813 0 266600 -389.03813 -389.03813 0.00023018308 0.00085157133 -0.0005342286 0.0003732065 -389.03813 0 266700 -389.03813 -389.03813 9.8255016e-09 1.3272606e-07 -7.031818e-08 -3.2931371e-08 -389.03813 0 266800 -389.03813 -389.03813 2.1603602e-10 4.6297327e-09 -6.2060573e-09 2.2244326e-09 -389.03813 0 266811 -389.03813 -389.03813 9.138665e-10 -4.7645258e-11 1.4784342e-09 1.3108105e-09 -389.03813 0 Loop time of 0.607592 on 1 procs for 675 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.035184055 -389.038134752 -389.038134752 Force two-norm initial, final = 0.398369 5.63816e-12 Force max component initial, final = 0.300676 1.782e-12 Final line search alpha, max atom move = 1 1.782e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50063 | 0.50063 | 0.50063 | 0.0 | 82.40 Neigh | 0.023905 | 0.023905 | 0.023905 | 0.0 | 3.93 Comm | 0.020056 | 0.020056 | 0.020056 | 0.0 | 3.30 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.12 Other | | 0.06211 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266811 -388.93939 -388.93939 62.721054 -122.0525 -49.677569 359.89323 -388.93939 0 266900 -388.94337 -388.94337 -2.5039402 1.3743499 -6.32742 -2.5587505 -388.94337 0 267000 -388.94337 -388.94337 -1.0217688 -1.3291948 -1.2305278 -0.50558389 -388.94337 0 267100 -388.94337 -388.94337 -3.6167606 -3.8778318 -3.0790177 -3.8934322 -388.94337 0 267200 -388.94338 -388.94338 -0.60263749 1.4901354 -1.9159608 -1.3820871 -388.94338 0 267300 -388.94338 -388.94338 -0.27914009 -0.086484622 -0.3061721 -0.44476354 -388.94338 0 267400 -388.94338 -388.94338 0.00020073323 0.015322141 -0.0028605872 -0.011859354 -388.94338 0 267500 -388.94338 -388.94338 8.5137845e-05 0.0028232639 -0.007440941 0.0048730907 -388.94338 0 267519 -388.94338 -388.94338 0.00017669102 -0.0046887672 0.021163114 -0.015944274 -388.94338 0 Loop time of 0.612291 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.939387092 -388.943378061 -388.943378061 Force two-norm initial, final = 0.515945 3.2733e-05 Force max component initial, final = 0.433808 2.5514e-05 Final line search alpha, max atom move = 1 2.5514e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50436 | 0.50436 | 0.50436 | 0.0 | 82.37 Neigh | 0.027723 | 0.027723 | 0.027723 | 0.0 | 4.53 Comm | 0.019687 | 0.019687 | 0.019687 | 0.0 | 3.22 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05965 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267519 -388.84771 -388.84771 117.76919 -59.265383 -38.668094 451.24106 -388.84771 0 267600 -388.85249 -388.85249 -8.4735561 -1.6619628 -8.5622656 -15.19644 -388.85249 0 267700 -388.85251 -388.85251 -1.3569528 0.30946845 -3.7708569 -0.60946989 -388.85251 0 267800 -388.85251 -388.85251 0.0068992795 -0.0027441727 0.01029601 0.013146001 -388.85251 0 267854 -388.85251 -388.85251 0.0022109915 -0.0083986927 -0.011768187 0.026799854 -388.85251 0 Loop time of 0.332392 on 1 procs for 335 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847707371 -388.852511867 -388.852511867 Force two-norm initial, final = 0.597995 3.75609e-05 Force max component initial, final = 0.544012 3.23029e-05 Final line search alpha, max atom move = 1 3.23029e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25137 | 0.25137 | 0.25137 | 0.0 | 75.63 Neigh | 0.03864 | 0.03864 | 0.03864 | 0.0 | 11.62 Comm | 0.011529 | 0.011529 | 0.011529 | 0.0 | 3.47 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.10 Other | | 0.03044 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267854 -388.76885 -388.76885 213.06049 97.329569 4.9145908 536.9373 -388.76885 0 267900 -388.77462 -388.77462 -8.7607462 10.62085 -6.0432995 -30.859789 -388.77462 0 268000 -388.77491 -388.77491 -7.0795708 -8.0068868 -2.3652432 -10.866582 -388.77491 0 268100 -388.77491 -388.77491 -0.015761598 0.37035575 -0.60318907 0.18554853 -388.77491 0 268200 -388.77491 -388.77491 -0.0016788537 -0.0017318576 -0.0014316375 -0.0018730661 -388.77491 0 268300 -388.77491 -388.77491 -2.5757199e-08 -3.8819954e-06 3.9459876e-05 -3.5655152e-05 -388.77491 0 268400 -388.77491 -388.77491 1.3324199e-07 1.3600862e-07 1.4116279e-07 1.2255455e-07 -388.77491 0 268455 -388.77491 -388.77491 -4.0424357e-09 -4.2437656e-09 -3.9363253e-09 -3.9472162e-09 -388.77491 0 Loop time of 0.540894 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.768854115 -388.774909196 -388.774909196 Force two-norm initial, final = 0.698527 9.98709e-12 Force max component initial, final = 0.647545 5.12105e-12 Final line search alpha, max atom move = 1 5.12105e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43361 | 0.43361 | 0.43361 | 0.0 | 80.17 Neigh | 0.036752 | 0.036752 | 0.036752 | 0.0 | 6.79 Comm | 0.017938 | 0.017938 | 0.017938 | 0.0 | 3.32 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.12 Other | | 0.05183 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268455 -388.71042 -388.71042 253.31114 235.15402 15.384253 509.39514 -388.71042 0 268500 -388.71571 -388.71571 -0.27069144 28.104765 -47.82615 18.90931 -388.71571 0 268600 -388.71611 -388.71611 -10.964056 -16.668801 -6.0042559 -10.219111 -388.71611 0 268700 -388.71613 -388.71613 -7.922814 -8.3933659 -5.1424142 -10.232662 -388.71613 0 268800 -388.71614 -388.71614 -2.5519504 -3.6436844 -1.6206337 -2.3915331 -388.71614 0 268900 -388.71615 -388.71615 0.3562029 0.29893595 0.49907112 0.27060164 -388.71615 0 269000 -388.71615 -388.71615 0.0060940732 0.0070146429 0.0083507284 0.0029168482 -388.71615 0 269100 -388.71615 -388.71615 0.017693289 0.022884906 0.0091929244 0.021002035 -388.71615 0 269200 -388.71615 -388.71615 -0.0073067116 -0.0073354582 -0.0073963349 -0.0071883417 -388.71615 0 269300 -388.71615 -388.71615 -2.007332e-05 -2.2666915e-05 -2.0354377e-05 -1.7198668e-05 -388.71615 0 269400 -388.71615 -388.71615 -9.9097993e-09 1.0233006e-07 -1.5325767e-07 2.1198217e-08 -388.71615 0 269499 -388.71615 -388.71615 -1.3877171e-09 -1.953829e-10 -3.9998072e-10 -3.5677876e-09 -388.71615 0 Loop time of 0.941372 on 1 procs for 1044 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 = -388.710422434 -388.716151244 -388.716151244 Force two-norm initial, final = 0.707446 5.87375e-12 Force max component initial, final = 0.6147 4.30521e-12 Final line search alpha, max atom move = 1 4.30521e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76731 | 0.76731 | 0.76731 | 0.0 | 81.51 Neigh | 0.050161 | 0.050161 | 0.050161 | 0.0 | 5.33 Comm | 0.030618 | 0.030618 | 0.030618 | 0.0 | 3.25 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.12 Other | | 0.09199 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269499 -388.66982 -388.66982 229.46629 255.21193 -3.6708735 436.85782 -388.66982 0 269500 -388.66993 -388.66993 -121.39669 -109.5166 -263.38472 8.7112405 -388.66993 0 269600 -388.67481 -388.67481 -0.40969094 -1.4634686 0.5136297 -0.27923388 -388.67481 0 269700 -388.67485 -388.67485 -0.59760747 -0.32995714 -1.8446098 0.38174453 -388.67485 0 269800 -388.67485 -388.67485 -0.18446395 -0.57879552 0.062831517 -0.037427839 -388.67485 0 269900 -388.67485 -388.67485 -1.9693142 -2.4938534 -2.6563581 -0.75773105 -388.67485 0 270000 -388.67485 -388.67485 0.049784291 0.027446933 0.018394842 0.1035111 -388.67485 0 270100 -388.67485 -388.67485 0.044347324 -0.048382423 -0.030267472 0.21169187 -388.67485 0 270200 -388.67485 -388.67485 0.0028770225 -0.007044027 -0.022567785 0.03824288 -388.67485 0 270300 -388.67485 -388.67485 0.0015369877 0.001560082 0.0015394146 0.0015114665 -388.67485 0 270400 -388.67485 -388.67485 9.5442469e-06 1.3824254e-05 6.0208932e-06 8.7875937e-06 -388.67485 0 270500 -388.67485 -388.67485 -1.5625609e-09 -1.8232881e-09 4.3697823e-09 -7.234177e-09 -388.67485 0 270584 -388.67485 -388.67485 -1.4879096e-09 -4.8459796e-11 -5.1910907e-10 -3.8961598e-09 -388.67485 0 Loop time of 0.955293 on 1 procs for 1085 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.669821645 -388.674851431 -388.674851431 Force two-norm initial, final = 0.632623 5.61986e-12 Force max component initial, final = 0.527564 4.70477e-12 Final line search alpha, max atom move = 1 4.70477e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79687 | 0.79687 | 0.79687 | 0.0 | 83.42 Neigh | 0.030708 | 0.030708 | 0.030708 | 0.0 | 3.21 Comm | 0.030575 | 0.030575 | 0.030575 | 0.0 | 3.20 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.12 Other | | 0.09579 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270584 -388.64425 -388.64425 176.15183 233.42861 -36.083643 331.11054 -388.64425 0 270600 -388.64671 -388.64671 1.3221638 -28.127045 -42.265505 74.359042 -388.64671 0 270700 -388.64832 -388.64832 0.29251424 0.26082091 5.3418949 -4.7251731 -388.64832 0 270800 -388.64833 -388.64833 3.8159862 3.3576275 2.9774358 5.1128952 -388.64833 0 270900 -388.64833 -388.64833 0.02428299 0.021901927 0.023818207 0.027128836 -388.64833 0 271000 -388.64833 -388.64833 5.3396921e-06 1.9679449e-06 1.1286961e-05 2.7641708e-06 -388.64833 0 271100 -388.64833 -388.64833 -6.5357023e-07 -7.1372397e-07 -6.2062874e-07 -6.2635799e-07 -388.64833 0 271200 -388.64833 -388.64833 -8.6407671e-10 -4.735858e-08 3.6126079e-08 8.6402714e-09 -388.64833 0 271300 -388.64833 -388.64833 1.0166574e-09 2.2721508e-09 4.4063105e-09 -3.6284891e-09 -388.64833 0 271361 -388.64833 -388.64833 4.8794196e-09 1.0461194e-09 6.3741902e-09 7.2179491e-09 -388.64833 0 Loop time of 0.732393 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644246685 -388.648331684 -388.648331684 Force two-norm initial, final = 0.507179 1.18375e-11 Force max component initial, final = 0.400193 8.72296e-12 Final line search alpha, max atom move = 1 8.72296e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58401 | 0.58401 | 0.58401 | 0.0 | 79.74 Neigh | 0.051847 | 0.051847 | 0.051847 | 0.0 | 7.08 Comm | 0.024198 | 0.024198 | 0.024198 | 0.0 | 3.30 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.07132 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 106 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271361 -388.6322 -388.6322 116.53536 211.58456 -50.395354 188.41688 -388.6322 0 271400 -388.63392 -388.63392 -18.405112 -17.132856 -16.285214 -21.797266 -388.63392 0 271500 -388.6341 -388.6341 -1.1406505 -0.70070949 -1.8254245 -0.89581758 -388.6341 0 271600 -388.6341 -388.6341 -0.1008505 -0.2326454 0.20152661 -0.2714327 -388.6341 0 271700 -388.6341 -388.6341 -0.53917234 -0.63647166 -0.50007646 -0.4809689 -388.6341 0 271800 -388.6341 -388.6341 -0.012940569 -0.0070779864 -0.013925425 -0.017818296 -388.6341 0 271900 -388.6341 -388.6341 -0.022886401 -0.016429525 -0.040791177 -0.011438501 -388.6341 0 272000 -388.6341 -388.6341 -0.0015275671 -0.0044898396 0.0023565966 -0.0024494583 -388.6341 0 272100 -388.6341 -388.6341 -9.1817161e-08 -2.4713855e-06 1.7315589e-06 4.6437508e-07 -388.6341 0 272148 -388.6341 -388.6341 1.8915305e-08 2.9572139e-08 3.9181557e-09 2.3255621e-08 -388.6341 0 Loop time of 0.658809 on 1 procs for 787 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.632203352 -388.634101642 -388.634101642 Force two-norm initial, final = 0.357637 7.01082e-10 Force max component initial, final = 0.255947 1.64445e-10 Final line search alpha, max atom move = 1 1.64445e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5374 | 0.5374 | 0.5374 | 0.0 | 81.57 Neigh | 0.036832 | 0.036832 | 0.036832 | 0.0 | 5.59 Comm | 0.021418 | 0.021418 | 0.021418 | 0.0 | 3.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.11 Other | | 0.06229 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 87 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 : 272148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272148 -388.62892 -388.62892 37.801867 118.0414 -38.778747 34.142947 -388.62892 0 272200 -388.62912 -388.62912 2.3984259 6.0126461 -3.6723939 4.8550255 -388.62912 0 272300 -388.62914 -388.62914 0.49073611 0.74566762 0.079127242 0.64741348 -388.62914 0 272400 -388.62914 -388.62914 1.3748255 -0.66072495 4.798847 -0.01364556 -388.62914 0 272500 -388.62914 -388.62914 0.3861555 1.4128223 -2.8217452 2.5673895 -388.62914 0 272600 -388.62914 -388.62914 0.0023834117 0.029118412 0.014922368 -0.036890545 -388.62914 0 272700 -388.62914 -388.62914 0.0061759418 0.0049070527 0.00082421987 0.012796553 -388.62914 0 272800 -388.62914 -388.62914 3.3849486e-05 1.7418135e-06 3.1593746e-05 6.8212899e-05 -388.62914 0 272900 -388.62914 -388.62914 -1.8262462e-08 2.2336721e-08 5.0501852e-08 -1.2762596e-07 -388.62914 0 273000 -388.62914 -388.62914 2.2109541e-07 2.2850567e-07 2.1325865e-07 2.2152191e-07 -388.62914 0 273069 -388.62914 -388.62914 7.8224205e-09 9.1075618e-09 -1.9793434e-09 1.6339043e-08 -388.62914 0 Loop time of 0.712967 on 1 procs for 921 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628916219 -388.629141111 -388.629141111 Force two-norm initial, final = 0.159541 2.98633e-11 Force max component initial, final = 0.142873 1.97771e-11 Final line search alpha, max atom move = 1 1.97771e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60924 | 0.60924 | 0.60924 | 0.0 | 85.45 Neigh | 0.0088024 | 0.0088024 | 0.0088024 | 0.0 | 1.23 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 3.12 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.03 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.12 Other | | 0.07163 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273069 -388.63306 -388.63306 -51.478937 -29.308882 -22.868774 -102.25915 -388.63306 0 273100 -388.6332 -388.6332 -1.149194 10.890405 8.0005277 -22.338514 -388.6332 0 273200 -388.63325 -388.63325 0.68888788 0.63296469 0.66348015 0.77021879 -388.63325 0 273300 -388.63325 -388.63325 -0.11821161 -0.11313604 0.24287444 -0.48437322 -388.63325 0 273400 -388.63325 -388.63325 0.23425462 0.32254865 0.28220554 0.098009681 -388.63325 0 273500 -388.63325 -388.63325 -0.0064780252 -0.0060146718 -0.006582729 -0.0068366747 -388.63325 0 273600 -388.63325 -388.63325 1.7899682e-05 1.3302688e-06 6.0376118e-05 -8.0073415e-06 -388.63325 0 273700 -388.63325 -388.63325 1.0261484e-07 -2.7511493e-06 7.9241412e-07 2.2665797e-06 -388.63325 0 273800 -388.63325 -388.63325 -2.3621179e-08 -4.5918785e-08 9.277358e-08 -1.1771833e-07 -388.63325 0 273878 -388.63325 -388.63325 -8.9745591e-09 -2.9613421e-09 -1.7509413e-08 -6.4529218e-09 -388.63325 0 Loop time of 0.614542 on 1 procs for 809 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 = -388.633056287 -388.63324916 -388.63324916 Force two-norm initial, final = 0.132858 2.35776e-11 Force max component initial, final = 0.123794 2.1192e-11 Final line search alpha, max atom move = 1 2.1192e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51816 | 0.51816 | 0.51816 | 0.0 | 84.32 Neigh | 0.016002 | 0.016002 | 0.016002 | 0.0 | 2.60 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 3.36 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.13 Other | | 0.05881 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273878 -388.64572 -388.64572 -121.86724 -157.51549 -5.5613313 -202.5249 -388.64572 0 273900 -388.64658 -388.64658 -48.867817 -57.07158 -86.909051 -2.6228188 -388.64658 0 274000 -388.64697 -388.64697 0.35229426 4.4718122 -1.7410211 -1.6739084 -388.64697 0 274100 -388.64698 -388.64698 -0.74416532 0.045109272 0.32957048 -2.6071757 -388.64698 0 274200 -388.64698 -388.64698 1.3101227 1.6712425 1.354003 0.90512261 -388.64698 0 274300 -388.64698 -388.64698 -0.091453039 -0.26930871 -0.27848165 0.27343124 -388.64698 0 274400 -388.64698 -388.64698 -0.0055829976 -0.0088633203 0.015045799 -0.022931471 -388.64698 0 274500 -388.64698 -388.64698 -0.00074809521 -0.00071020098 -0.0011973909 -0.00033669376 -388.64698 0 274600 -388.64698 -388.64698 0.00023462746 0.00022352571 0.00020997255 0.00027038413 -388.64698 0 274700 -388.64698 -388.64698 3.4408047e-07 3.8147243e-07 3.2513712e-07 3.2563188e-07 -388.64698 0 274800 -388.64698 -388.64698 1.1674326e-08 -3.879625e-08 4.4017281e-08 2.9801947e-08 -388.64698 0 274900 -388.64698 -388.64698 1.9919375e-09 3.282543e-09 4.4923096e-09 -1.7990403e-09 -388.64698 0 274913 -388.64698 -388.64698 -1.7195826e-09 -3.5775953e-09 -2.1380283e-09 5.568757e-10 -388.64698 0 Loop time of 0.78289 on 1 procs for 1035 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645721518 -388.646981337 -388.646981337 Force two-norm initial, final = 0.316748 5.695e-12 Force max component initial, final = 0.245127 4.32868e-12 Final line search alpha, max atom move = 1 4.32868e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64465 | 0.64465 | 0.64465 | 0.0 | 82.34 Neigh | 0.038296 | 0.038296 | 0.038296 | 0.0 | 4.89 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 3.41 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.12 Other | | 0.07215 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274913 -388.66753 -388.66753 -147.64125 -206.726 11.953741 -248.15149 -388.66753 0 275000 -388.66987 -388.66987 -17.804292 -12.547798 -13.539549 -27.32553 -388.66987 0 275100 -388.66993 -388.66993 -0.59090434 -0.80686185 -0.98865157 0.0228004 -388.66993 0 275200 -388.66994 -388.66994 -0.056267675 -0.36466236 -0.59393887 0.7897982 -388.66994 0 275300 -388.66994 -388.66994 -1.1039757 -1.1696937 -1.0015317 -1.1407016 -388.66994 0 275398 -388.66994 -388.66994 0.0008604991 -0.0016124005 0.00031754764 0.0038763502 -388.66994 0 Loop time of 0.412562 on 1 procs for 485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.667525583 -388.669935496 -388.669935496 Force two-norm initial, final = 0.403228 1.37954e-05 Force max component initial, final = 0.300215 4.68966e-06 Final line search alpha, max atom move = 1 4.68966e-06 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30595 | 0.30595 | 0.30595 | 0.0 | 74.16 Neigh | 0.056317 | 0.056317 | 0.056317 | 0.0 | 13.65 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 3.69 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.10 Other | | 0.0346 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 140 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275398 -388.6985 -388.6985 -152.70989 -197.05162 8.6304291 -269.70849 -388.6985 0 275400 -388.69859 -388.69859 -11.249728 0.038855095 -60.873949 27.085909 -388.69859 0 275500 -388.70141 -388.70141 -0.11704532 -0.13541256 0.26290622 -0.47862962 -388.70141 0 275600 -388.70141 -388.70141 2.613031 2.0656869 2.5374658 3.2359402 -388.70141 0 275700 -388.70141 -388.70141 0.1033653 0.11023128 -0.42338496 0.62324959 -388.70141 0 275800 -388.70142 -388.70142 -0.16381727 -0.19613844 -0.089281277 -0.20603208 -388.70142 0 275900 -388.70142 -388.70142 -0.13110645 -0.1541502 -0.13154872 -0.10762044 -388.70142 0 276000 -388.70142 -388.70142 -0.00042128984 -0.0019395949 -0.0014287291 0.0021044545 -388.70142 0 276100 -388.70142 -388.70142 -0.00088011358 -0.0010738129 -0.00061764016 -0.00094888764 -388.70142 0 276200 -388.70142 -388.70142 -2.9097359e-07 -2.8907216e-07 -2.7801926e-07 -3.0582934e-07 -388.70142 0 276300 -388.70142 -388.70142 -2.1333441e-09 -1.0664004e-08 5.7783523e-10 3.686137e-09 -388.70142 0 276378 -388.70142 -388.70142 -4.3394766e-09 -4.7370168e-09 -4.0602922e-09 -4.2211209e-09 -388.70142 0 Loop time of 0.745164 on 1 procs for 980 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698498953 -388.701415332 -388.701415332 Force two-norm initial, final = 0.420868 9.70692e-12 Force max component initial, final = 0.326116 5.72534e-12 Final line search alpha, max atom move = 1 5.72534e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63655 | 0.63655 | 0.63655 | 0.0 | 85.42 Neigh | 0.0096033 | 0.0096033 | 0.0096033 | 0.0 | 1.29 Comm | 0.02461 | 0.02461 | 0.02461 | 0.0 | 3.30 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.13 Other | | 0.07326 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276378 -388.73982 -388.73982 -209.0904 -217.84729 -18.298372 -391.12553 -388.73982 0 276400 -388.74338 -388.74338 -108.7425 -135.52025 -58.178577 -132.52867 -388.74338 0 276500 -388.7442 -388.7442 6.8227576 14.050884 10.097943 -3.6805542 -388.7442 0 276600 -388.74422 -388.74422 2.1842008 3.4370177 3.3595027 -0.24391808 -388.74422 0 276700 -388.74422 -388.74422 0.78102575 0.20418546 -0.73934858 2.8782404 -388.74422 0 276800 -388.74422 -388.74422 -0.097816288 -0.026462704 -0.077174084 -0.18981207 -388.74422 0 276900 -388.74422 -388.74422 -0.025399657 -0.021823675 -0.02692143 -0.027453866 -388.74422 0 277000 -388.74422 -388.74422 -3.5536511e-05 -2.6946961e-05 -2.9938815e-05 -4.9723758e-05 -388.74422 0 277100 -388.74422 -388.74422 -5.8192122e-06 5.1346699e-05 -5.4549145e-05 -1.4255191e-05 -388.74422 0 277109 -388.74422 -388.74422 4.2994209e-06 4.9346196e-06 2.7986184e-06 5.1650248e-06 -388.74422 0 Loop time of 0.685321 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739821455 -388.744218814 -388.744218814 Force two-norm initial, final = 0.56129 1.13547e-08 Force max component initial, final = 0.472668 6.24178e-09 Final line search alpha, max atom move = 1 6.24178e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5117 | 0.5117 | 0.5117 | 0.0 | 74.67 Neigh | 0.086838 | 0.086838 | 0.086838 | 0.0 | 12.67 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 3.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.10 Other | | 0.06107 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 202 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277109 -388.79852 -388.79852 -275.01897 -215.67639 -41.78641 -567.59412 -388.79852 0 277200 -388.80546 -388.80546 -3.5606152 -18.957002 -22.730405 31.005561 -388.80546 0 277300 -388.80548 -388.80548 -1.8788444 -2.6988236 -1.6952452 -1.2424643 -388.80548 0 277400 -388.80548 -388.80548 -2.3357665 -2.2590969 -2.3779579 -2.3702446 -388.80548 0 277500 -388.80548 -388.80548 2.3567231 2.9408887 1.9841867 2.1450938 -388.80548 0 277600 -388.80549 -388.80549 0.019366707 0.016663931 0.026250879 0.01518531 -388.80549 0 277700 -388.80549 -388.80549 0.0039035396 -0.0032908201 0.0070584143 0.0079430245 -388.80549 0 277800 -388.80549 -388.80549 0.0023700302 0.0016813064 0.0039641092 0.001464675 -388.80549 0 277819 -388.80549 -388.80549 0.0033807944 0.0047577291 0.0026502225 0.0027344317 -388.80549 0 Loop time of 0.63485 on 1 procs for 710 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 = -388.798519887 -388.805485007 -388.805485007 Force two-norm initial, final = 0.758725 8.35437e-06 Force max component initial, final = 0.685468 5.74173e-06 Final line search alpha, max atom move = 1 5.74173e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50804 | 0.50804 | 0.50804 | 0.0 | 80.03 Neigh | 0.042456 | 0.042456 | 0.042456 | 0.0 | 6.69 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 3.49 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.06131 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 277819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277819 -388.88095 -388.88095 -284.7641 -115.69128 -41.351722 -697.24929 -388.88095 0 277900 -388.88914 -388.88914 2.7721664 4.5290306 1.5317572 2.2557114 -388.88914 0 278000 -388.88919 -388.88919 -0.39888184 -1.3955069 -0.21565769 0.4145191 -388.88919 0 278100 -388.88919 -388.88919 -0.016043415 0.017543806 0.10456857 -0.17024262 -388.88919 0 278200 -388.88919 -388.88919 0.0013549799 0.0018388031 -0.052213544 0.054439681 -388.88919 0 278300 -388.88919 -388.88919 -1.2082942e-06 -1.577767e-06 5.0974386e-07 -2.5568594e-06 -388.88919 0 278400 -388.88919 -388.88919 -1.8712025e-08 -2.7526457e-08 1.4846328e-08 -4.3455945e-08 -388.88919 0 278500 -388.88919 -388.88919 -1.4730527e-08 3.0304936e-09 -2.2165966e-08 -2.5056109e-08 -388.88919 0 278569 -388.88919 -388.88919 -2.3715964e-10 -9.7088014e-10 -1.7971618e-09 2.056563e-09 -388.88919 0 Loop time of 0.625845 on 1 procs for 750 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.880949347 -388.889189836 -388.889189836 Force two-norm initial, final = 0.883753 4.76694e-12 Force max component initial, final = 0.841373 2.48221e-12 Final line search alpha, max atom move = 1 2.48221e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50848 | 0.50848 | 0.50848 | 0.0 | 81.25 Neigh | 0.03553 | 0.03553 | 0.03553 | 0.0 | 5.68 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 3.44 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.03 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.12 Other | | 0.05944 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278569 -388.98177 -388.98177 -225.945 1.2852746 0.74438388 -679.86467 -388.98177 0 278600 -388.98823 -388.98823 -3.0943935 113.48379 -115.91773 -6.849247 -388.98823 0 278700 -388.98877 -388.98877 4.4758429 4.7708164 11.53916 -2.8824478 -388.98877 0 278800 -388.98878 -388.98878 -1.6924622 -1.2901465 -1.6075255 -2.1797146 -388.98878 0 278900 -388.98878 -388.98878 0.23530888 0.23219444 0.20812687 0.26560532 -388.98878 0 279000 -388.98878 -388.98878 -0.0076390273 -0.0051822582 -0.0030382108 -0.014696613 -388.98878 0 279100 -388.98878 -388.98878 -0.0021588529 -0.00096180179 0.0018113022 -0.0073260591 -388.98878 0 279200 -388.98878 -388.98878 -0.00054535209 -0.00080542433 0.0021655056 -0.0029961376 -388.98878 0 279300 -388.98878 -388.98878 5.4039107e-07 -2.6849641e-05 2.6296638e-05 2.1741763e-06 -388.98878 0 279400 -388.98878 -388.98878 -1.1881462e-07 -1.7202374e-07 5.378412e-07 -7.2226132e-07 -388.98878 0 279434 -388.98878 -388.98878 7.4701438e-08 8.4338979e-08 7.2692087e-08 6.7073247e-08 -388.98878 0 Loop time of 0.734148 on 1 procs for 865 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 = -388.981772752 -388.988778335 -388.988778335 Force two-norm initial, final = 0.852749 1.57785e-10 Force max component initial, final = 0.819822 1.0163e-10 Final line search alpha, max atom move = 1 1.0163e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57354 | 0.57354 | 0.57354 | 0.0 | 78.12 Neigh | 0.066732 | 0.066732 | 0.066732 | 0.0 | 9.09 Comm | 0.025855 | 0.025855 | 0.025855 | 0.0 | 3.52 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.12 Other | | 0.06701 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 160 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 : 279434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279434 -389.08907 -389.08907 -193.87909 38.554287 12.840751 -633.03232 -389.08907 0 279500 -389.09495 -389.09495 -36.233736 -39.929678 -25.123466 -43.648065 -389.09495 0 279600 -389.09503 -389.09503 1.0367991 -1.4658248 0.67921144 3.8970105 -389.09503 0 279700 -389.09503 -389.09503 0.78706628 1.2455513 1.0408511 0.074796455 -389.09503 0 279800 -389.09503 -389.09503 -0.020345338 -0.2431959 0.10090266 0.081257226 -389.09503 0 279900 -389.09503 -389.09503 0.00048519088 0.0029674394 -0.019929841 0.018417975 -389.09503 0 280000 -389.09503 -389.09503 1.6181252e-06 -1.4226253e-05 4.9283654e-06 1.4152263e-05 -389.09503 0 280100 -389.09503 -389.09503 1.6259701e-07 5.0984457e-08 5.0061946e-09 4.3180037e-07 -389.09503 0 280200 -389.09503 -389.09503 1.4324092e-08 1.601317e-08 1.1113005e-08 1.5846101e-08 -389.09503 0 280217 -389.09503 -389.09503 -2.6287755e-09 1.8071293e-08 3.5247132e-09 -2.9482333e-08 -389.09503 0 Loop time of 0.608697 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.089066776 -389.095031865 -389.095031865 Force two-norm initial, final = 0.800482 4.38158e-11 Force max component initial, final = 0.762995 3.55486e-11 Final line search alpha, max atom move = 1 3.55486e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49938 | 0.49938 | 0.49938 | 0.0 | 82.04 Neigh | 0.030483 | 0.030483 | 0.030483 | 0.0 | 5.01 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 3.30 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.12 Other | | 0.05787 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280217 -389.19371 -389.19371 -180.14556 32.357178 -1.1255719 -571.6683 -389.19371 0 280300 -389.19858 -389.19858 16.992161 20.11517 15.876052 14.985261 -389.19858 0 280400 -389.1986 -389.1986 -0.11068449 -5.0014328 1.6727596 2.9966197 -389.1986 0 280500 -389.19861 -389.19861 0.0018923864 0.0063569205 0.082824482 -0.083504244 -389.19861 0 280600 -389.19861 -389.19861 0.00029086682 -0.0011769069 -0.0032939171 0.0053434244 -389.19861 0 280700 -389.19861 -389.19861 2.0068514e-06 2.0030093e-06 1.7391195e-06 2.2784252e-06 -389.19861 0 280800 -389.19861 -389.19861 -6.9052309e-09 -2.444087e-10 -1.770337e-08 -2.7679136e-09 -389.19861 0 280899 -389.19861 -389.19861 3.9859973e-08 4.4345816e-08 3.7263773e-08 3.7970329e-08 -389.19861 0 Loop time of 0.530882 on 1 procs for 682 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 = -389.193713894 -389.198606027 -389.198606027 Force two-norm initial, final = 0.724901 8.35501e-11 Force max component initial, final = 0.688811 5.34035e-11 Final line search alpha, max atom move = 1 5.34035e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4335 | 0.4335 | 0.4335 | 0.0 | 81.66 Neigh | 0.028572 | 0.028572 | 0.028572 | 0.0 | 5.38 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 3.35 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.11 Other | | 0.05028 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280899 -389.28818 -389.28818 -209.95786 -29.942749 -37.501759 -562.42908 -389.28818 0 280900 -389.28835 -389.28835 185.88208 278.28795 271.69202 7.6662678 -389.28835 0 281000 -389.29275 -389.29275 2.6579513 2.5446494 2.7588432 2.6703613 -389.29275 0 281100 -389.29276 -389.29276 -0.74131324 -0.9528271 -0.58726007 -0.68385256 -389.29276 0 281200 -389.29276 -389.29276 -0.057085814 -0.042973 -0.010509239 -0.1177752 -389.29276 0 281300 -389.29276 -389.29276 -0.063022467 -0.046565882 -0.070703474 -0.071798045 -389.29276 0 281400 -389.29276 -389.29276 -0.0015643576 3.5475865e-05 -0.0040761905 -0.00065235815 -389.29276 0 281500 -389.29276 -389.29276 -2.541632e-05 -8.8365987e-06 -6.0283487e-05 -7.1288744e-06 -389.29276 0 281510 -389.29276 -389.29276 -7.1400848e-05 -9.7588931e-05 -4.1954571e-05 -7.4659041e-05 -389.29276 0 Loop time of 0.471155 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288180054 -389.292758037 -389.292758037 Force two-norm initial, final = 0.711737 1.5661e-07 Force max component initial, final = 0.6775 1.17491e-07 Final line search alpha, max atom move = 1 1.17491e-07 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38187 | 0.38187 | 0.38187 | 0.0 | 81.05 Neigh | 0.029482 | 0.029482 | 0.029482 | 0.0 | 6.26 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 3.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.04353 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281510 -389.36913 -389.36913 -237.27155 -104.77137 -61.833351 -545.20992 -389.36913 0 281600 -389.37316 -389.37316 2.906116 13.471093 -12.215096 7.4623509 -389.37316 0 281700 -389.37324 -389.37324 -0.69213196 -0.42192244 -1.0243455 -0.63012791 -389.37324 0 281800 -389.37324 -389.37324 -2.2074111 -1.1275247 -2.4117482 -3.0829604 -389.37324 0 281900 -389.37324 -389.37324 -0.0087341208 0.031533109 0.0068842435 -0.064619714 -389.37324 0 282000 -389.37324 -389.37324 0.0033134654 0.004857396 0.00291803 0.0021649703 -389.37324 0 282100 -389.37324 -389.37324 3.1993288e-06 4.1408566e-06 -7.1500672e-07 6.1721365e-06 -389.37324 0 282200 -389.37324 -389.37324 -1.8669259e-09 1.7163713e-08 -8.2270315e-09 -1.4537459e-08 -389.37324 0 282216 -389.37324 -389.37324 -3.199122e-09 1.9007534e-09 -4.2317315e-09 -7.2663879e-09 -389.37324 0 Loop time of 0.573475 on 1 procs for 706 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369125951 -389.373240166 -389.373240166 Force two-norm initial, final = 0.699284 1.34922e-11 Force max component initial, final = 0.656558 8.75266e-12 Final line search alpha, max atom move = 1 8.75266e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46239 | 0.46239 | 0.46239 | 0.0 | 80.63 Neigh | 0.037029 | 0.037029 | 0.037029 | 0.0 | 6.46 Comm | 0.019006 | 0.019006 | 0.019006 | 0.0 | 3.31 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.12 Other | | 0.05425 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 90 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 : 282216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282216 -389.43261 -389.43261 -226.11848 -150.05087 -64.250263 -464.0543 -389.43261 0 282300 -389.43546 -389.43546 -1.0412833 -27.652016 29.991551 -5.4633849 -389.43546 0 282400 -389.43553 -389.43553 0.21749646 0.041310597 0.46865335 0.14252544 -389.43553 0 282500 -389.43553 -389.43553 0.022569996 -0.21249063 0.03172935 0.24847127 -389.43553 0 282600 -389.43553 -389.43553 -0.10060531 -0.18165278 -0.065041357 -0.055121785 -389.43553 0 282700 -389.43553 -389.43553 -0.011697597 -0.027047605 0.0049246332 -0.01296982 -389.43553 0 282800 -389.43553 -389.43553 -0.0006854069 -0.00056339708 -0.00051692729 -0.00097589633 -389.43553 0 282816 -389.43553 -389.43553 -0.00020943307 -0.00024558792 -0.00019080427 -0.00019190701 -389.43553 0 Loop time of 0.468564 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.432607774 -389.435531416 -389.435531416 Force two-norm initial, final = 0.612547 5.68234e-07 Force max component initial, final = 0.558635 2.95522e-07 Final line search alpha, max atom move = 1 2.95522e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37623 | 0.37623 | 0.37623 | 0.0 | 80.29 Neigh | 0.032896 | 0.032896 | 0.032896 | 0.0 | 7.02 Comm | 0.015632 | 0.015632 | 0.015632 | 0.0 | 3.34 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.11 Other | | 0.04313 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282816 -389.47384 -389.47384 -168.31231 -171.62592 -43.870362 -289.44064 -389.47384 0 282900 -389.47511 -389.47511 5.4690041 8.1333063 -0.6729733 8.9466791 -389.47511 0 283000 -389.47511 -389.47511 -0.30680442 -0.15330982 -0.11886041 -0.64824303 -389.47511 0 283100 -389.47511 -389.47511 -0.70551506 -0.59163023 -0.70428918 -0.82062578 -389.47511 0 283200 -389.47511 -389.47511 0.06367773 0.18962214 0.047094681 -0.045683626 -389.47511 0 283300 -389.47511 -389.47511 0.0010144271 -9.9322419e-06 0.0044665723 -0.0014133587 -389.47511 0 283400 -389.47511 -389.47511 1.4950056e-06 2.2260267e-05 -1.9939803e-06 -1.578127e-05 -389.47511 0 283416 -389.47511 -389.47511 -2.919292e-06 -1.3749891e-05 -9.5055768e-07 5.9425731e-06 -389.47511 0 Loop time of 0.467902 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.473839092 -389.475114829 -389.475114829 Force two-norm initial, final = 0.421426 2.25699e-08 Force max component initial, final = 0.34832 1.65438e-08 Final line search alpha, max atom move = 1 1.65438e-08 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38496 | 0.38496 | 0.38496 | 0.0 | 82.27 Neigh | 0.021803 | 0.021803 | 0.021803 | 0.0 | 4.66 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 3.29 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.12 Other | | 0.04504 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283416 -389.48991 -389.48991 -47.352393 -139.70987 13.982327 -16.329635 -389.48991 0 283500 -389.48994 -389.48994 -0.032902064 -0.03310017 -0.031422658 -0.034183365 -389.48994 0 283600 -389.48994 -389.48994 0.0031792877 0.0046128539 0.0050996698 -0.00017466064 -389.48994 0 283700 -389.48994 -389.48994 0.0001036661 -0.00024955389 0.0002103942 0.00035015797 -389.48994 0 283800 -389.48994 -389.48994 1.0370881e-06 1.3289953e-06 6.7627074e-07 1.1059983e-06 -389.48994 0 283900 -389.48994 -389.48994 1.8517768e-07 1.7202305e-07 1.6266316e-07 2.2084682e-07 -389.48994 0 284000 -389.48994 -389.48994 7.3906056e-09 1.0034847e-08 4.783677e-09 7.3532926e-09 -389.48994 0 284033 -389.48994 -389.48994 -2.4452431e-09 1.108381e-09 -5.2665585e-09 -3.1775519e-09 -389.48994 0 Loop time of 0.45654 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489906235 -389.489937401 -389.489937401 Force two-norm initial, final = 0.170763 7.66222e-12 Force max component initial, final = 0.16809 6.33551e-12 Final line search alpha, max atom move = 1 6.33551e-12 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39423 | 0.39423 | 0.39423 | 0.0 | 86.35 Neigh | 0.0014241 | 0.0014241 | 0.0014241 | 0.0 | 0.31 Comm | 0.014315 | 0.014315 | 0.014315 | 0.0 | 3.14 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.13 Other | | 0.04585 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284033 -389.48143 -389.48143 65.027168 -66.606676 64.509368 197.17881 -389.48143 0 284100 -389.48184 -389.48184 2.4744631 1.2337081 2.0932844 4.0963968 -389.48184 0 284200 -389.48184 -389.48184 0.68777644 0.33435265 0.63115326 1.0978234 -389.48184 0 284300 -389.48184 -389.48184 0.62919348 1.094913 0.38690672 0.40576069 -389.48184 0 284400 -389.48184 -389.48184 -4.0244885 -4.1565429 -5.7602636 -2.156659 -389.48184 0 284500 -389.48184 -389.48184 0.023002265 0.049294762 0.022347918 -0.0026358852 -389.48184 0 284600 -389.48184 -389.48184 -0.0019393007 -0.0016337316 -0.0020280739 -0.0021560967 -389.48184 0 284700 -389.48184 -389.48184 7.0935055e-06 -8.5252507e-06 -3.1832329e-06 3.2989e-05 -389.48184 0 284800 -389.48184 -389.48184 -4.1467222e-08 1.0251827e-07 -1.1275471e-06 9.006272e-07 -389.48184 0 284900 -389.48184 -389.48184 -1.7355491e-09 9.7365015e-10 -1.2551219e-09 -4.9251755e-09 -389.48184 0 284929 -389.48184 -389.48184 1.2310478e-09 -6.1942159e-09 3.7685723e-09 6.118787e-09 -389.48184 0 Loop time of 0.687915 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.481432553 -389.481843979 -389.481843979 Force two-norm initial, final = 0.269005 1.33504e-11 Force max component initial, final = 0.237219 7.45399e-12 Final line search alpha, max atom move = 1 7.45399e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58352 | 0.58352 | 0.58352 | 0.0 | 84.82 Neigh | 0.013394 | 0.013394 | 0.013394 | 0.0 | 1.95 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.19 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.12 Other | | 0.06799 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 284929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284929 -389.45373 -389.45373 121.97388 -14.509506 86.756776 293.67436 -389.45373 0 285000 -389.45473 -389.45473 -0.7056278 1.586318 3.6318535 -7.3350549 -389.45473 0 285100 -389.45473 -389.45473 -0.040716763 -0.056976352 -0.19095202 0.12577808 -389.45473 0 285200 -389.45473 -389.45473 -0.0001144016 -0.00022471353 7.5999295e-05 -0.00019449058 -389.45473 0 285300 -389.45473 -389.45473 0.0002289966 9.2461206e-05 4.0396044e-05 0.00055413254 -389.45473 0 285400 -389.45473 -389.45473 -1.5006487e-07 -2.4467927e-07 -2.0253403e-07 -2.9813099e-09 -389.45473 0 285500 -389.45473 -389.45473 -3.8074381e-09 -7.6853674e-09 3.1486029e-09 -6.8855499e-09 -389.45473 0 285508 -389.45473 -389.45473 -1.7960312e-09 -3.3900221e-09 -1.8010206e-09 -1.9705078e-10 -389.45473 0 Loop time of 0.435474 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.453729353 -389.454734262 -389.454734262 Force two-norm initial, final = 0.383533 8.50026e-12 Force max component initial, final = 0.353337 4.0799e-12 Final line search alpha, max atom move = 1 4.0799e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 83.49 Neigh | 0.016366 | 0.016366 | 0.016366 | 0.0 | 3.76 Comm | 0.014009 | 0.014009 | 0.014009 | 0.0 | 3.22 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.11 Other | | 0.04092 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 285508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285508 -389.40831 -389.40831 96.803895 23.215731 47.734158 219.46179 -389.40831 0 285600 -389.40918 -389.40918 -0.1877242 0.63029917 -0.49737353 -0.69609823 -389.40918 0 285700 -389.40918 -389.40918 0.21922226 0.29979803 -0.011084539 0.36895329 -389.40918 0 285800 -389.40918 -389.40918 0.17465784 0.1534916 0.22267164 0.14781027 -389.40918 0 285900 -389.40918 -389.40918 -0.01530528 0.0096182042 -0.10049034 0.044956296 -389.40918 0 286000 -389.40918 -389.40918 2.6714243e-05 2.5480023e-05 2.8730637e-05 2.593207e-05 -389.40918 0 286100 -389.40918 -389.40918 2.1768072e-07 6.5560971e-07 -3.34213e-07 3.3164543e-07 -389.40918 0 286150 -389.40918 -389.40918 4.5421552e-08 5.0105898e-08 1.9679192e-08 6.6479567e-08 -389.40918 0 Loop time of 0.506022 on 1 procs for 642 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 = -389.408308793 -389.40917839 -389.40917839 Force two-norm initial, final = 0.291891 1.03788e-10 Force max component initial, final = 0.264084 7.99911e-11 Final line search alpha, max atom move = 1 7.99911e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42217 | 0.42217 | 0.42217 | 0.0 | 83.43 Neigh | 0.017124 | 0.017124 | 0.017124 | 0.0 | 3.38 Comm | 0.016044 | 0.016044 | 0.016044 | 0.0 | 3.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.12 Other | | 0.04996 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286150 -389.35912 -389.35912 131.9089 6.7038851 57.811606 331.21121 -389.35912 0 286200 -389.36073 -389.36073 -3.2624753 -5.6192565 -12.629488 8.4613185 -389.36073 0 286300 -389.36077 -389.36077 -0.47154649 -1.4140398 0.67088175 -0.67148145 -389.36077 0 286400 -389.36077 -389.36077 -0.031652217 -0.034363984 -0.032214034 -0.028378632 -389.36077 0 286500 -389.36077 -389.36077 -0.013252321 -0.043979779 -0.0052527463 0.0094755625 -389.36077 0 286600 -389.36077 -389.36077 -6.9975633e-07 -4.0835266e-05 4.9171956e-05 -1.0435958e-05 -389.36077 0 286651 -389.36077 -389.36077 -1.7027054e-06 -1.0439549e-06 -5.5697225e-06 1.5055613e-06 -389.36077 0 Loop time of 0.401439 on 1 procs for 501 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359119506 -389.36077014 -389.36077014 Force two-norm initial, final = 0.430441 1.03936e-08 Force max component initial, final = 0.3986 6.70406e-09 Final line search alpha, max atom move = 1 6.70406e-09 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33265 | 0.33265 | 0.33265 | 0.0 | 82.87 Neigh | 0.016394 | 0.016394 | 0.016394 | 0.0 | 4.08 Comm | 0.013405 | 0.013405 | 0.013405 | 0.0 | 3.34 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.03 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.03842 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286651 -389.30215 -389.30215 104.8247 -30.24793 41.84339 302.87864 -389.30215 0 286700 -389.30374 -389.30374 -6.8952101 -5.7035618 -26.394319 11.412251 -389.30374 0 286800 -389.30377 -389.30377 -1.9358779 0.62728723 -10.402807 3.9678855 -389.30377 0 286900 -389.30377 -389.30377 0.26182044 0.22707025 0.51571945 0.042671617 -389.30377 0 287000 -389.30377 -389.30377 0.021310248 -0.10942162 0.082063238 0.091289131 -389.30377 0 287100 -389.30377 -389.30377 -0.0038800227 0.0023124702 -0.0014529936 -0.012499545 -389.30377 0 287200 -389.30377 -389.30377 -1.4991469e-05 -1.3911452e-05 -1.9236124e-05 -1.1826832e-05 -389.30377 0 287300 -389.30377 -389.30377 1.3296204e-09 7.0529333e-08 -6.7993432e-08 1.4529603e-09 -389.30377 0 287387 -389.30377 -389.30377 9.8065618e-09 1.3733752e-08 1.3519229e-08 2.1667043e-09 -389.30377 0 Loop time of 0.565035 on 1 procs for 736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302154781 -389.303768488 -389.303768488 Force two-norm initial, final = 0.39864 3.06255e-11 Force max component initial, final = 0.364555 1.65341e-11 Final line search alpha, max atom move = 1 1.65341e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46657 | 0.46657 | 0.46657 | 0.0 | 82.57 Neigh | 0.026396 | 0.026396 | 0.026396 | 0.0 | 4.67 Comm | 0.018215 | 0.018215 | 0.018215 | 0.0 | 3.22 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.12 Other | | 0.05306 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 287387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287387 -389.24281 -389.24281 115.74351 6.8078512 24.348714 316.07397 -389.24281 0 287400 -389.24426 -389.24426 -76.985435 -111.47153 -104.35098 -15.133796 -389.24426 0 287500 -389.24442 -389.24442 0.061590368 0.21311221 -0.09309024 0.064749133 -389.24442 0 287600 -389.24442 -389.24442 -0.0078992921 -0.02505175 0.024141921 -0.022788048 -389.24442 0 287700 -389.24442 -389.24442 -0.0083103987 0.019824782 -0.021773777 -0.022982202 -389.24442 0 287800 -389.24442 -389.24442 -0.0018382231 -0.0018873486 -0.0019074576 -0.001719863 -389.24442 0 287900 -389.24442 -389.24442 6.0147472e-07 6.8129322e-07 6.5762958e-07 4.6550135e-07 -389.24442 0 288000 -389.24442 -389.24442 -4.1337741e-08 -1.1153913e-07 5.2861571e-08 -6.5335665e-08 -389.24442 0 288100 -389.24442 -389.24442 4.8077888e-11 -1.2149444e-08 5.9515923e-09 6.3420854e-09 -389.24442 0 288200 -389.24442 -389.24442 -1.4851198e-09 -1.0901336e-09 -7.6561524e-10 -2.5996107e-09 -389.24442 0 288283 -389.24442 -389.24442 2.750743e-10 -1.8830956e-10 4.2837337e-10 5.8515908e-10 -389.24442 0 Loop time of 0.699541 on 1 procs for 896 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 = -389.242809583 -389.244422332 -389.244422332 Force two-norm initial, final = 0.408125 1.26808e-12 Force max component initial, final = 0.380482 7.04313e-13 Final line search alpha, max atom move = 1 7.04313e-13 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59061 | 0.59061 | 0.59061 | 0.0 | 84.43 Neigh | 0.018115 | 0.018115 | 0.018115 | 0.0 | 2.59 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 3.16 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.12 Other | | 0.06769 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288283 -389.18834 -389.18834 158.01682 105.49748 4.2034806 364.34948 -389.18834 0 288300 -389.18975 -389.18975 -23.143564 -11.249222 -92.221047 34.039576 -389.18975 0 288400 -389.18992 -389.18992 -2.5904437 -3.4967376 -1.899315 -2.3752784 -389.18992 0 288500 -389.18992 -389.18992 0.22735621 0.32505843 0.1814285 0.17558168 -389.18992 0 288600 -389.18992 -389.18992 0.0001425842 0.00098134234 0.00097204827 -0.001525638 -389.18992 0 288700 -389.18992 -389.18992 -1.5264142e-06 3.8096424e-06 -2.2143549e-05 1.3754664e-05 -389.18992 0 288800 -389.18992 -389.18992 3.4517183e-08 -6.7691751e-08 4.035473e-08 1.3088857e-07 -389.18992 0 288900 -389.18992 -389.18992 -6.8331423e-10 -3.5984971e-08 -1.6653362e-08 5.0588391e-08 -389.18992 0 289000 -389.18992 -389.18992 1.3700666e-10 -9.0570411e-10 1.4783146e-09 -1.6159054e-10 -389.18992 0 289026 -389.18992 -389.18992 -5.9168402e-10 -5.6911284e-10 -3.9069151e-10 -8.1524772e-10 -389.18992 0 Loop time of 0.583885 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.188338369 -389.189920534 -389.189920534 Force two-norm initial, final = 0.475339 1.68342e-12 Force max component initial, final = 0.438659 9.81421e-13 Final line search alpha, max atom move = 1 9.81421e-13 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48798 | 0.48798 | 0.48798 | 0.0 | 83.58 Neigh | 0.020179 | 0.020179 | 0.020179 | 0.0 | 3.46 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 3.18 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.03 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.12 Other | | 0.05631 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 289026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289026 -389.14298 -389.14298 161.91849 130.2 -1.7714165 357.32689 -389.14298 0 289100 -389.1441 -389.1441 0.24997814 -1.0450613 1.0058968 0.78909889 -389.1441 0 289200 -389.14411 -389.14411 0.11527196 0.69249799 -0.085029295 -0.26165281 -389.14411 0 289300 -389.14411 -389.14411 -0.007155724 -0.53827918 0.3980418 0.11877021 -389.14411 0 289400 -389.14411 -389.14411 -0.16552527 0.18633929 -0.332785 -0.35013011 -389.14411 0 289500 -389.14411 -389.14411 -0.0034382143 -0.0024154129 0.0015171989 -0.009416429 -389.14411 0 289600 -389.14411 -389.14411 0.00020132046 0.0003551866 -0.00039930167 0.00064807646 -389.14411 0 289648 -389.14411 -389.14411 -1.5279731e-05 -1.3221945e-05 -2.6436488e-06 -2.9973599e-05 -389.14411 0 Loop time of 0.521554 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.142977886 -389.144106197 -389.144106197 Force two-norm initial, final = 0.46821 4.11603e-08 Force max component initial, final = 0.430293 3.60909e-08 Final line search alpha, max atom move = 1 3.60909e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43281 | 0.43281 | 0.43281 | 0.0 | 82.98 Neigh | 0.01955 | 0.01955 | 0.01955 | 0.0 | 3.75 Comm | 0.016882 | 0.016882 | 0.016882 | 0.0 | 3.24 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.11 Other | | 0.0516 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289648 -389.10914 -389.10914 149.82134 114.19274 8.2050183 327.06625 -389.10914 0 289700 -389.10982 -389.10982 1.9129634 15.979217 8.5074881 -18.747815 -389.10982 0 289800 -389.10985 -389.10985 0.056672459 -0.082859915 -0.71623999 0.96911728 -389.10985 0 289900 -389.10985 -389.10985 -0.17979176 0.062512012 -0.24186031 -0.36002699 -389.10985 0 290000 -389.10985 -389.10985 -0.012945386 -0.093367452 0.46381228 -0.40928099 -389.10985 0 290100 -389.10985 -389.10985 0.00019981441 0.019809959 0.0050744362 -0.024284951 -389.10985 0 290200 -389.10985 -389.10985 3.6729987e-05 -6.2554858e-05 4.7675084e-05 0.00012506973 -389.10985 0 290300 -389.10985 -389.10985 1.3986106e-05 1.7121782e-05 9.7030748e-06 1.513346e-05 -389.10985 0 290400 -389.10985 -389.10985 3.1260215e-06 4.5645215e-06 3.7559078e-06 1.0576352e-06 -389.10985 0 290500 -389.10985 -389.10985 -1.8546346e-08 -1.2550683e-08 -2.1100415e-08 -2.198794e-08 -389.10985 0 290582 -389.10985 -389.10985 5.093438e-09 6.9890711e-09 4.9094415e-09 3.3818014e-09 -389.10985 0 Loop time of 0.816908 on 1 procs for 934 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109139794 -389.109845359 -389.109845359 Force two-norm initial, final = 0.4223 1.12028e-11 Force max component initial, final = 0.39394 8.41899e-12 Final line search alpha, max atom move = 1 8.41899e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67542 | 0.67542 | 0.67542 | 0.0 | 82.68 Neigh | 0.033158 | 0.033158 | 0.033158 | 0.0 | 4.06 Comm | 0.026381 | 0.026381 | 0.026381 | 0.0 | 3.23 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.12 Other | | 0.08078 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290582 -389.08694 -389.08694 157.96479 120.60741 22.016897 331.27006 -389.08694 0 290600 -389.08744 -389.08744 5.0976144 4.9795607 4.1012637 6.2120188 -389.08744 0 290700 -389.08755 -389.08755 -0.21672951 0.15561687 -0.29417899 -0.51162643 -389.08755 0 290800 -389.08755 -389.08755 -0.13414394 -0.11339534 -0.01332839 -0.27570809 -389.08755 0 290900 -389.08755 -389.08755 -0.16615096 -0.20708786 -0.16320442 -0.12816061 -389.08755 0 291000 -389.08755 -389.08755 0.016611418 0.012913871 -0.075644613 0.112565 -389.08755 0 291069 -389.08755 -389.08755 -7.5128555e-05 -0.00034977795 6.8529583e-05 5.5862705e-05 -389.08755 0 Loop time of 0.524476 on 1 procs for 487 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 = -389.086944464 -389.087545783 -389.087545783 Force two-norm initial, final = 0.428529 9.18958e-07 Force max component initial, final = 0.399083 4.21435e-07 Final line search alpha, max atom move = 1 4.21435e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39423 | 0.39423 | 0.39423 | 0.0 | 75.17 Neigh | 0.047555 | 0.047555 | 0.047555 | 0.0 | 9.07 Comm | 0.025702 | 0.025702 | 0.025702 | 0.0 | 4.90 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.09 Other | | 0.0564 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291069 -389.07452 -389.07452 155.42113 86.290846 29.95244 350.02009 -389.07452 0 291100 -389.07505 -389.07505 -7.8020957 24.49399 -42.12947 -5.7708069 -389.07505 0 291200 -389.07513 -389.07513 -0.62008063 -0.43148921 -0.62715402 -0.80159866 -389.07513 0 291300 -389.07513 -389.07513 0.0048716012 -0.018391308 0.021610232 0.011395879 -389.07513 0 291400 -389.07513 -389.07513 7.1906125e-05 0.0081918711 -0.0020078518 -0.0059683009 -389.07513 0 291449 -389.07513 -389.07513 -5.3752022e-05 -0.0010780767 -0.00033983811 0.0012566587 -389.07513 0 Loop time of 0.348695 on 1 procs for 380 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 = -389.074516932 -389.075133376 -389.075133376 Force two-norm initial, final = 0.438147 2.12903e-06 Force max component initial, final = 0.421758 1.51401e-06 Final line search alpha, max atom move = 1 1.51401e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27539 | 0.27539 | 0.27539 | 0.0 | 78.98 Neigh | 0.027614 | 0.027614 | 0.027614 | 0.0 | 7.92 Comm | 0.012156 | 0.012156 | 0.012156 | 0.0 | 3.49 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.12 Other | | 0.03305 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291449 -389.07179 -389.07179 142.27941 38.330495 36.650539 351.8572 -389.07179 0 291500 -389.07237 -389.07237 -0.57689769 -3.5919746 3.7804802 -1.9191987 -389.07237 0 291600 -389.07239 -389.07239 1.2810013 1.1253918 4.4409029 -1.7232907 -389.07239 0 291700 -389.0724 -389.0724 0.32289789 0.4384676 -0.15478327 0.68500936 -389.0724 0 291800 -389.0724 -389.0724 0.23022358 0.16923067 0.31565572 0.20578434 -389.0724 0 291900 -389.0724 -389.0724 -0.013744433 0.0028280079 0.062154942 -0.10621625 -389.0724 0 291963 -389.0724 -389.0724 0.022492371 0.015718795 0.038671435 0.013086882 -389.0724 0 Loop time of 0.460445 on 1 procs for 514 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 = -389.071786563 -389.072399221 -389.072399221 Force two-norm initial, final = 0.430822 5.65877e-05 Force max component initial, final = 0.424058 4.66216e-05 Final line search alpha, max atom move = 1 4.66216e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37384 | 0.37384 | 0.37384 | 0.0 | 81.19 Neigh | 0.028438 | 0.028438 | 0.028438 | 0.0 | 6.18 Comm | 0.015397 | 0.015397 | 0.015397 | 0.0 | 3.34 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.11 Other | | 0.04213 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291963 -389.08038 -389.08038 128.83748 14.040677 51.798167 320.67358 -389.08038 0 292000 -389.08082 -389.08082 2.9292942 1.0486557 8.4665751 -0.72734826 -389.08082 0 292100 -389.08088 -389.08088 -4.0882974 -2.7231526 -1.2896933 -8.2520462 -389.08088 0 292200 -389.08088 -389.08088 0.87066058 0.8788734 0.25714305 1.4759653 -389.08088 0 292300 -389.08088 -389.08088 -0.64390188 -0.94046238 -0.56895699 -0.42228627 -389.08088 0 292400 -389.08088 -389.08088 0.20335261 0.1907329 0.24231835 0.17700657 -389.08088 0 292418 -389.08088 -389.08088 0.0015432612 -0.0018259946 0.0017554188 0.0047003593 -389.08088 0 Loop time of 0.405569 on 1 procs for 455 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.080381933 -389.080884892 -389.080884892 Force two-norm initial, final = 0.393522 2.57143e-05 Force max component initial, final = 0.386551 7.96862e-06 Final line search alpha, max atom move = 1 7.96862e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32015 | 0.32015 | 0.32015 | 0.0 | 78.94 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 8.22 Comm | 0.01413 | 0.01413 | 0.01413 | 0.0 | 3.48 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.11 Other | | 0.03739 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 292418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292418 -389.10029 -389.10029 72.494264 -64.722373 70.74531 211.45985 -389.10029 0 292500 -389.10054 -389.10054 -0.86360461 -1.2236215 -0.8483553 -0.51883706 -389.10054 0 292600 -389.10054 -389.10054 -1.0328718 -0.94081155 -0.064760913 -2.0930429 -389.10054 0 292700 -389.10054 -389.10054 -0.10919702 0.028854394 -0.31120956 -0.045235885 -389.10054 0 292800 -389.10054 -389.10054 0.019752988 0.014729994 0.029280044 0.015248928 -389.10054 0 292900 -389.10054 -389.10054 4.8752533e-05 2.2498098e-05 5.9106223e-05 6.4653279e-05 -389.10054 0 293000 -389.10054 -389.10054 4.8520715e-08 9.3119416e-08 -1.3753351e-07 1.8997624e-07 -389.10054 0 293046 -389.10054 -389.10054 -4.3637048e-10 -3.4385889e-09 1.3815252e-08 -1.1685775e-08 -389.10054 0 Loop time of 0.576962 on 1 procs for 628 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100287048 -389.100544183 -389.100544183 Force two-norm initial, final = 0.282667 2.8361e-11 Force max component initial, final = 0.254947 1.66575e-11 Final line search alpha, max atom move = 1 1.66575e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47741 | 0.47741 | 0.47741 | 0.0 | 82.74 Neigh | 0.020856 | 0.020856 | 0.020856 | 0.0 | 3.61 Comm | 0.019056 | 0.019056 | 0.019056 | 0.0 | 3.30 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.12 Other | | 0.05883 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293046 -389.1279 -389.1279 23.077227 -116.59388 86.253903 99.571657 -389.1279 0 293100 -389.1282 -389.1282 3.4369813 1.2611357 5.6722061 3.3776019 -389.1282 0 293200 -389.1282 -389.1282 0.32505356 0.67951157 0.01728565 0.27836347 -389.1282 0 293300 -389.1282 -389.1282 0.26876377 0.40557918 0.029700122 0.371012 -389.1282 0 293400 -389.1282 -389.1282 -0.008575585 -0.012912122 -0.0083529419 -0.0044616913 -389.1282 0 293500 -389.1282 -389.1282 3.9575386e-06 5.1533797e-06 2.3135883e-06 4.4056478e-06 -389.1282 0 293600 -389.1282 -389.1282 3.4597069e-08 -6.9073272e-08 7.0975657e-08 1.0188882e-07 -389.1282 0 293678 -389.1282 -389.1282 -2.7495208e-10 -1.2063879e-09 1.5057321e-09 -1.1242005e-09 -389.1282 0 Loop time of 0.636608 on 1 procs for 632 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 = -389.12789939 -389.128199427 -389.128199427 Force two-norm initial, final = 0.221443 4.98614e-12 Force max component initial, final = 0.140585 1.81536e-12 Final line search alpha, max atom move = 1 1.81536e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53117 | 0.53117 | 0.53117 | 0.0 | 83.44 Neigh | 0.020751 | 0.020751 | 0.020751 | 0.0 | 3.26 Comm | 0.016867 | 0.016867 | 0.016867 | 0.0 | 2.65 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.11 Other | | 0.06704 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293678 -389.16138 -389.16138 -14.922709 -128.99397 90.276741 -6.0508957 -389.16138 0 293700 -389.16196 -389.16196 2.2162614 2.1057047 2.520769 2.0223105 -389.16196 0 293800 -389.16197 -389.16197 -0.68385111 0.14840177 -1.1792855 -1.0206696 -389.16197 0 293900 -389.16197 -389.16197 -0.059736484 0.0742998 0.2877233 -0.54123255 -389.16197 0 294000 -389.16197 -389.16197 -0.27719121 -0.23075921 -0.45496156 -0.14585287 -389.16197 0 294100 -389.16197 -389.16197 9.6701547e-05 -7.7430835e-05 0.0024999712 -0.0021324357 -389.16197 0 294200 -389.16197 -389.16197 4.7478754e-05 3.1979881e-05 6.574741e-05 4.470897e-05 -389.16197 0 294300 -389.16197 -389.16197 2.4721393e-07 -1.0193027e-08 4.6961194e-07 2.8222286e-07 -389.16197 0 294349 -389.16197 -389.16197 -7.6719487e-09 -9.487624e-09 -6.8001617e-09 -6.7280603e-09 -389.16197 0 Loop time of 0.711689 on 1 procs for 671 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 = -389.161380258 -389.161969527 -389.161969527 Force two-norm initial, final = 0.209292 1.88781e-11 Force max component initial, final = 0.155539 1.14422e-11 Final line search alpha, max atom move = 1 1.14422e-11 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61921 | 0.61921 | 0.61921 | 0.0 | 87.01 Neigh | 0.0018041 | 0.0018041 | 0.0018041 | 0.0 | 0.25 Comm | 0.017852 | 0.017852 | 0.017852 | 0.0 | 2.51 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.10 Other | | 0.072 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294349 -389.1996 -389.1996 -54.100753 -122.19554 73.275331 -113.38205 -389.1996 0 294400 -389.20061 -389.20061 0.49285444 -2.4766786 -0.10905797 4.0642999 -389.20061 0 294500 -389.20064 -389.20064 -0.00071373263 0.0089590232 -0.068372045 0.057271824 -389.20064 0 294600 -389.20064 -389.20064 -0.0021820538 -0.0013221115 -0.0038320581 -0.0013919918 -389.20064 0 294700 -389.20064 -389.20064 -0.00010610932 -8.5774751e-05 -0.00013049098 -0.00010206223 -389.20064 0 294800 -389.20064 -389.20064 -3.5659894e-07 2.0244231e-07 -8.405086e-07 -4.3173052e-07 -389.20064 0 294870 -389.20064 -389.20064 2.2222372e-08 3.6349513e-08 2.2565721e-08 7.7518829e-09 -389.20064 0 Loop time of 0.449404 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.199599867 -389.200636874 -389.200636874 Force two-norm initial, final = 0.244377 5.37536e-11 Force max component initial, final = 0.147333 4.38299e-11 Final line search alpha, max atom move = 1 4.38299e-11 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3721 | 0.3721 | 0.3721 | 0.0 | 82.80 Neigh | 0.017908 | 0.017908 | 0.017908 | 0.0 | 3.98 Comm | 0.014982 | 0.014982 | 0.014982 | 0.0 | 3.33 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.12 Other | | 0.04378 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294870 -389.23957 -389.23957 -70.02459 -88.452938 40.648068 -162.2689 -389.23957 0 294900 -389.24059 -389.24059 6.3100277 6.7639441 7.1031283 5.0630107 -389.24059 0 295000 -389.24062 -389.24062 4.8919944 0.6762614 6.903976 7.0957459 -389.24062 0 295100 -389.24062 -389.24062 0.040150026 0.052388917 0.50289708 -0.43483592 -389.24062 0 295200 -389.24062 -389.24062 0.050147181 0.30430314 -0.0013981764 -0.15246342 -389.24062 0 295300 -389.24062 -389.24062 -9.4714191e-06 0.00032207332 -0.00021222784 -0.00013825974 -389.24062 0 295307 -389.24062 -389.24062 6.3418067e-05 0.00081774395 0.0016499569 -0.0022774467 -389.24062 0 Loop time of 0.38399 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239573587 -389.240622711 -389.240622711 Force two-norm initial, final = 0.249254 3.61524e-06 Force max component initial, final = 0.195626 2.74582e-06 Final line search alpha, max atom move = 1 2.74582e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31536 | 0.31536 | 0.31536 | 0.0 | 82.13 Neigh | 0.017782 | 0.017782 | 0.017782 | 0.0 | 4.63 Comm | 0.012824 | 0.012824 | 0.012824 | 0.0 | 3.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.11 Other | | 0.03748 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295307 -389.27743 -389.27743 -77.927121 -52.161387 9.0509949 -190.67097 -389.27743 0 295400 -389.27833 -389.27833 -0.088488511 0.34296688 -0.44665973 -0.16177269 -389.27833 0 295500 -389.27833 -389.27833 0.49445863 0.11442412 0.51658897 0.85236281 -389.27833 0 295600 -389.27833 -389.27833 0.0074097602 0.097799133 0.057001159 -0.13257101 -389.27833 0 295700 -389.27833 -389.27833 0.23441636 0.23013063 0.26034339 0.21277506 -389.27833 0 295800 -389.27833 -389.27833 -5.1627634e-05 -2.6288679e-05 0.00013905062 -0.00026764484 -389.27833 0 295900 -389.27833 -389.27833 -4.8746786e-09 4.2118206e-08 -9.8503113e-08 4.1760871e-08 -389.27833 0 296000 -389.27833 -389.27833 -2.7266418e-08 -2.5789939e-08 -2.9549566e-08 -2.6459748e-08 -389.27833 0 296047 -389.27833 -389.27833 -3.1713573e-10 1.6385294e-09 -2.6590333e-09 6.9096681e-11 -389.27833 0 Loop time of 0.66104 on 1 procs for 740 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 = -389.277434975 -389.278330489 -389.278330489 Force two-norm initial, final = 0.252778 6.81609e-12 Force max component initial, final = 0.229831 3.20423e-12 Final line search alpha, max atom move = 1 3.20423e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54935 | 0.54935 | 0.54935 | 0.0 | 83.10 Neigh | 0.024465 | 0.024465 | 0.024465 | 0.0 | 3.70 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 3.20 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.12 Other | | 0.06512 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296047 -389.3091 -389.3091 -47.084739 32.332495 0.27062799 -173.85734 -389.3091 0 296100 -389.30957 -389.30957 -3.769482 -10.082482 -0.26911572 -0.95684839 -389.30957 0 296200 -389.3096 -389.3096 -1.1011577 -1.3157032 -0.92667189 -1.061098 -389.3096 0 296300 -389.3096 -389.3096 -0.39428961 -0.051372168 -0.37752742 -0.75396923 -389.3096 0 296400 -389.3096 -389.3096 -0.053336866 0.091145781 -0.13843995 -0.11271643 -389.3096 0 296463 -389.3096 -389.3096 -0.094969406 -0.052544786 -0.13626784 -0.096095589 -389.3096 0 Loop time of 0.395286 on 1 procs for 416 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 = -389.309101705 -389.309595732 -389.309595732 Force two-norm initial, final = 0.219683 0.000213611 Force max component initial, final = 0.209529 0.000164198 Final line search alpha, max atom move = 1 0.000164198 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32116 | 0.32116 | 0.32116 | 0.0 | 81.25 Neigh | 0.021374 | 0.021374 | 0.021374 | 0.0 | 5.41 Comm | 0.013012 | 0.013012 | 0.013012 | 0.0 | 3.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.12 Other | | 0.03919 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296463 -389.32937 -389.32937 -9.0748526 111.85182 3.7326069 -142.80899 -389.32937 0 296500 -389.32954 -389.32954 -8.6019522 -9.0452894 -5.1522615 -11.608306 -389.32954 0 296600 -389.32956 -389.32956 -0.066875414 -0.041027373 -0.061640914 -0.097957956 -389.32956 0 296700 -389.32956 -389.32956 -0.13441866 -0.36942049 -0.17715488 0.14331938 -389.32956 0 296800 -389.32956 -389.32956 -0.0020679208 -0.010629954 -0.0087929282 0.01321912 -389.32956 0 296900 -389.32956 -389.32956 0.00012806334 -0.0014387779 0.001107396 0.00071557191 -389.32956 0 297000 -389.32956 -389.32956 1.3572996e-06 -8.0142285e-06 7.2231924e-06 4.8629349e-06 -389.32956 0 297100 -389.32956 -389.32956 -6.8044758e-08 -6.7064716e-08 -8.1105583e-08 -5.5963975e-08 -389.32956 0 297200 -389.32956 -389.32956 -1.1524098e-09 4.6375937e-09 -3.9116679e-09 -4.1831553e-09 -389.32956 0 297211 -389.32956 -389.32956 1.6383158e-09 1.3272153e-09 7.3880048e-09 -3.8002726e-09 -389.32956 0 Loop time of 0.688097 on 1 procs for 748 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 = -389.329374324 -389.329562787 -389.329562787 Force two-norm initial, final = 0.219758 1.04832e-11 Force max component initial, final = 0.17209 8.90233e-12 Final line search alpha, max atom move = 1 8.90233e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58262 | 0.58262 | 0.58262 | 0.0 | 84.67 Neigh | 0.020434 | 0.020434 | 0.020434 | 0.0 | 2.97 Comm | 0.020435 | 0.020435 | 0.020435 | 0.0 | 2.97 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.11 Other | | 0.06368 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297211 -389.33361 -389.33361 8.025945 144.60629 6.2638445 -126.7923 -389.33361 0 297300 -389.33372 -389.33372 -4.1551699 -4.1079178 -4.0340499 -4.323542 -389.33372 0 297400 -389.33373 -389.33373 -1.1105014 -1.837472 -1.3223903 -0.17164199 -389.33373 0 297500 -389.33373 -389.33373 0.0226273 0.12370614 -0.59375051 0.53792628 -389.33373 0 297600 -389.33373 -389.33373 0.011391405 -0.18391801 0.20272184 0.015370389 -389.33373 0 297700 -389.33373 -389.33373 0.00040597859 0.00026685808 0.00027183858 0.00067923912 -389.33373 0 297800 -389.33373 -389.33373 4.1217118e-05 0.00010161215 -0.00016079014 0.00018282935 -389.33373 0 297900 -389.33373 -389.33373 2.7125365e-08 -3.5404152e-08 2.3074674e-08 9.3705574e-08 -389.33373 0 298000 -389.33373 -389.33373 -2.6591684e-09 3.6040022e-09 -5.8682129e-09 -5.7132945e-09 -389.33373 0 298019 -389.33373 -389.33373 6.4888782e-09 3.9716531e-09 7.9019701e-09 7.5930115e-09 -389.33373 0 Loop time of 0.781291 on 1 procs for 808 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 = -389.333610627 -389.333725495 -389.333725495 Force two-norm initial, final = 0.232647 1.6684e-11 Force max component initial, final = 0.174248 9.52175e-12 Final line search alpha, max atom move = 1 9.52175e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64812 | 0.64812 | 0.64812 | 0.0 | 82.95 Neigh | 0.037955 | 0.037955 | 0.037955 | 0.0 | 4.86 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 2.82 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.11 Other | | 0.07218 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298019 -389.31878 -389.31878 7.8522881 110.83051 8.2117805 -95.485429 -389.31878 0 298100 -389.31895 -389.31895 1.1735756 0.34805027 2.1344878 1.0381889 -389.31895 0 298200 -389.31895 -389.31895 0.37493325 -0.039924448 0.23385678 0.93086741 -389.31895 0 298300 -389.31895 -389.31895 0.14926484 0.25008792 -0.21031761 0.4080242 -389.31895 0 298400 -389.31895 -389.31895 0.090531094 -0.0034898404 0.025344386 0.24973874 -389.31895 0 298500 -389.31895 -389.31895 -0.034134796 -0.034208079 -0.033644319 -0.03455199 -389.31895 0 298600 -389.31895 -389.31895 -0.00014001176 -7.67714e-05 -0.00021350197 -0.00012976192 -389.31895 0 298700 -389.31895 -389.31895 9.6666237e-08 -5.6168049e-07 4.9124082e-07 3.6043838e-07 -389.31895 0 298800 -389.31895 -389.31895 3.6150424e-08 4.2145208e-08 4.4044698e-08 2.2261368e-08 -389.31895 0 298897 -389.31895 -389.31895 9.1242908e-09 1.3052764e-08 1.9437991e-09 1.237631e-08 -389.31895 0 Loop time of 0.71496 on 1 procs for 878 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 = -389.318784838 -389.318954096 -389.318954096 Force two-norm initial, final = 0.182565 2.29536e-11 Force max component initial, final = 0.133549 1.57259e-11 Final line search alpha, max atom move = 1 1.57259e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61776 | 0.61776 | 0.61776 | 0.0 | 86.40 Neigh | 0.0020955 | 0.0020955 | 0.0020955 | 0.0 | 0.29 Comm | 0.021934 | 0.021934 | 0.021934 | 0.0 | 3.07 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.12 Other | | 0.07216 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298897 -389.28306 -389.28306 23.164353 61.566795 -2.4230262 10.349292 -389.28306 0 298900 -389.28354 -389.28354 250.12354 380.15196 175.37035 194.84831 -389.28354 0 299000 -389.28368 -389.28368 0.00069514295 -0.0010926389 -0.0061819683 0.0093600361 -389.28368 0 299100 -389.28368 -389.28368 -0.00014932242 -0.0004365723 0.00036577567 -0.00037717063 -389.28368 0 299200 -389.28368 -389.28368 1.0471797e-07 6.9674264e-07 -1.0407453e-06 6.581566e-07 -389.28368 0 299201 -389.28368 -389.28368 -2.5838719e-05 -2.4040759e-05 -2.4838524e-05 -2.8636874e-05 -389.28368 0 Loop time of 0.260175 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283064067 -389.283677753 -389.283677753 Force two-norm initial, final = 0.1239 5.42054e-08 Force max component initial, final = 0.0741876 3.45093e-08 Final line search alpha, max atom move = 1 3.45093e-08 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21986 | 0.21986 | 0.21986 | 0.0 | 84.51 Neigh | 0.0057101 | 0.0057101 | 0.0057101 | 0.0 | 2.19 Comm | 0.0081055 | 0.0081055 | 0.0081055 | 0.0 | 3.12 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.12 Other | | 0.02612 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299201 -389.22692 -389.22692 32.231102 0.89210689 -13.862197 109.66339 -389.22692 0 299300 -389.22826 -389.22826 -0.0022113663 -0.12876921 0.067501651 0.054633461 -389.22826 0 299400 -389.22826 -389.22826 0.012798049 -0.019521161 0.11669473 -0.058779426 -389.22826 0 299500 -389.22826 -389.22826 0.00045144283 0.00045904878 0.00048285211 0.00041242761 -389.22826 0 299592 -389.22826 -389.22826 1.1558819e-05 -2.0045467e-05 3.5695017e-05 1.9026907e-05 -389.22826 0 Loop time of 0.631882 on 1 procs for 391 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 = -389.226917529 -389.22825877 -389.22825877 Force two-norm initial, final = 0.196511 7.51522e-08 Force max component initial, final = 0.132149 4.30153e-08 Final line search alpha, max atom move = 1 4.30153e-08 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52832 | 0.52832 | 0.52832 | 0.0 | 83.61 Neigh | 0.032699 | 0.032699 | 0.032699 | 0.0 | 5.17 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 6.16 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.06 Other | | 0.03146 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 34 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 : 299592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299592 -389.15305 -389.15305 20.514959 -82.350995 -32.449948 176.34582 -389.15305 0 299600 -389.15495 -389.15495 -18.516805 -15.086304 -16.201359 -24.262752 -389.15495 0 299700 -389.15503 -389.15503 0.94116221 0.36298011 0.92495885 1.5355477 -389.15503 0 299800 -389.15503 -389.15503 0.30887425 0.59213528 -0.068750758 0.40323822 -389.15503 0 299900 -389.15503 -389.15503 0.42183232 0.38889885 0.42820182 0.4483963 -389.15503 0 300000 -389.15503 -389.15503 -0.0043994504 -0.067693463 0.013003955 0.041491157 -389.15503 0 300100 -389.15503 -389.15503 -0.0013102516 -0.0046315848 0.021193572 -0.020492742 -389.15503 0 300193 -389.15503 -389.15503 4.04353e-05 3.1456195e-05 6.6236513e-05 2.3613191e-05 -389.15503 0 Loop time of 0.627889 on 1 procs for 601 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 = -389.153046526 -389.1550348 -389.1550348 Force two-norm initial, final = 0.295741 1.91376e-07 Force max component initial, final = 0.212514 7.98219e-08 Final line search alpha, max atom move = 1 7.98219e-08 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50053 | 0.50053 | 0.50053 | 0.0 | 79.72 Neigh | 0.024126 | 0.024126 | 0.024126 | 0.0 | 3.84 Comm | 0.015034 | 0.015034 | 0.015034 | 0.0 | 2.39 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.10 Other | | 0.08745 | | | 13.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300193 -389.0656 -389.0656 12.609377 -142.30678 -55.493947 235.62886 -389.0656 0 300200 -389.06788 -389.06788 72.073021 8.1821404 152.8109 55.226019 -389.06788 0 300300 -389.06823 -389.06823 -0.19095046 -1.9365724 0.32223238 1.0414887 -389.06823 0 300400 -389.06823 -389.06823 0.96734602 2.8932757 -1.4155735 1.4243359 -389.06823 0 300500 -389.06823 -389.06823 0.00097845871 -0.58788022 -0.24884835 0.83966394 -389.06823 0 300600 -389.06823 -389.06823 0.37583572 0.34393937 0.34691032 0.43665748 -389.06823 0 300700 -389.06823 -389.06823 0.094522865 0.090629667 0.10839912 0.08453981 -389.06823 0 300797 -389.06823 -389.06823 0.021864908 0.021141927 0.021327819 0.023124979 -389.06823 0 Loop time of 0.517307 on 1 procs for 604 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 = -389.06560258 -389.068234818 -389.068234818 Force two-norm initial, final = 0.39295 4.60476e-05 Force max component initial, final = 0.283965 2.78627e-05 Final line search alpha, max atom move = 1 2.78627e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44484 | 0.44484 | 0.44484 | 0.0 | 85.99 Neigh | 0.0099621 | 0.0099621 | 0.0099621 | 0.0 | 1.93 Comm | 0.015033 | 0.015033 | 0.015033 | 0.0 | 2.91 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04682 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300797 -388.97136 -388.97136 49.278106 -138.17519 -56.888283 342.89779 -388.97136 0 300800 -388.97333 -388.97333 -10.334046 -291.46251 -350.42 610.88037 -388.97333 0 300900 -388.97506 -388.97506 -3.611343 -5.7683951 -2.6139562 -2.4516777 -388.97506 0 301000 -388.97507 -388.97507 -4.8725422 -4.7217605 -6.8486528 -3.0472133 -388.97507 0 301100 -388.97507 -388.97507 -2.2631446 -2.4910954 -2.3199645 -1.9783739 -388.97507 0 301200 -388.97508 -388.97508 -1.4522766 -0.83827354 -0.45665787 -3.0618985 -388.97508 0 301300 -388.97508 -388.97508 1.4639761 1.529137 1.4891543 1.3736369 -388.97508 0 301400 -388.97508 -388.97508 0.17407971 0.49316815 0.41877516 -0.38970419 -388.97508 0 301500 -388.97508 -388.97508 0.093779742 -0.176764 -0.62266175 1.080765 -388.97508 0 301600 -388.97508 -388.97508 0.00015898418 -0.0084019336 0.0087725361 0.00010635002 -388.97508 0 301700 -388.97508 -388.97508 -1.9473569e-05 -0.00040548556 0.00025859399 8.8470863e-05 -388.97508 0 301800 -388.97508 -388.97508 -3.1292504e-06 -1.9195787e-06 -3.9308206e-06 -3.5373518e-06 -388.97508 0 301900 -388.97508 -388.97508 -3.4715542e-07 3.0542978e-08 -3.2967662e-07 -7.4233262e-07 -388.97508 0 301901 -388.97508 -388.97508 2.0048801e-07 4.5111313e-07 2.1981806e-07 -6.9467149e-08 -388.97508 0 Loop time of 0.913307 on 1 procs for 1104 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 = -388.971356307 -388.975079323 -388.975079323 Force two-norm initial, final = 0.504453 6.20718e-10 Force max component initial, final = 0.413256 5.4388e-10 Final line search alpha, max atom move = 1 5.4388e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77583 | 0.77583 | 0.77583 | 0.0 | 84.95 Neigh | 0.025928 | 0.025928 | 0.025928 | 0.0 | 2.84 Comm | 0.027159 | 0.027159 | 0.027159 | 0.0 | 2.97 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.03 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.11 Other | | 0.08309 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301901 -388.88032 -388.88032 121.28034 -54.462313 -34.313051 452.61637 -388.88032 0 302000 -388.88507 -388.88507 -4.4303867 -3.7788208 -4.8404488 -4.6718903 -388.88507 0 302100 -388.88508 -388.88508 0.19372264 0.14620208 0.088288536 0.3466773 -388.88508 0 302186 -388.88508 -388.88508 -0.00027500223 0.0011062346 0.0021124197 -0.0040436609 -388.88508 0 Loop time of 0.277602 on 1 procs for 285 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 = -388.880323433 -388.885078687 -388.885078687 Force two-norm initial, final = 0.600177 3.05556e-05 Force max component initial, final = 0.545561 6.33213e-06 Final line search alpha, max atom move = 1 6.33213e-06 Iterations, force evaluations = 285 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20222 | 0.20222 | 0.20222 | 0.0 | 72.85 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 8.79 Comm | 0.0084398 | 0.0084398 | 0.0084398 | 0.0 | 3.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.01 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.10 Other | | 0.04223 | | | 15.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302186 -388.80212 -388.80212 217.80009 111.78325 4.4479712 537.16904 -388.80212 0 302200 -388.80692 -388.80692 55.672643 75.998173 19.82293 71.196826 -388.80692 0 302300 -388.80784 -388.80784 -2.6391948 -2.0417506 -3.2992736 -2.5765601 -388.80784 0 302400 -388.80784 -388.80784 -0.30653728 -1.3094538 0.55063352 -0.16079157 -388.80784 0 302500 -388.80784 -388.80784 1.2740862 2.0803308 0.94949466 0.79243301 -388.80784 0 302600 -388.80784 -388.80784 -0.0030135115 -0.0055130891 -0.0038728619 0.00034541654 -388.80784 0 302700 -388.80784 -388.80784 -7.6400454e-05 -9.2779472e-05 -0.00013815092 1.7290297e-06 -388.80784 0 302800 -388.80784 -388.80784 -1.7104896e-06 -1.6954021e-06 -2.3333214e-06 -1.1027454e-06 -388.80784 0 302900 -388.80784 -388.80784 1.1897522e-09 -2.6492196e-09 4.8423413e-09 1.3761351e-09 -388.80784 0 303000 -388.80784 -388.80784 -1.2471636e-08 -7.90013e-09 -1.5414968e-08 -1.409981e-08 -388.80784 0 303058 -388.80784 -388.80784 5.0933405e-10 8.5686488e-10 1.6265605e-09 -9.5542328e-10 -388.80784 0 Loop time of 0.706501 on 1 procs for 872 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 = -388.802119896 -388.80783827 -388.80783827 Force two-norm initial, final = 0.702336 3.14267e-12 Force max component initial, final = 0.64768 1.96253e-12 Final line search alpha, max atom move = 1 1.96253e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58003 | 0.58003 | 0.58003 | 0.0 | 82.10 Neigh | 0.040598 | 0.040598 | 0.040598 | 0.0 | 5.75 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 3.05 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.11 Other | | 0.0633 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303058 -388.74283 -388.74283 253.53067 249.17301 1.2130946 510.2059 -388.74283 0 303100 -388.7478 -388.7478 -1.838013 -5.1151194 -5.5074008 5.1084813 -388.7478 0 303200 -388.74806 -388.74806 -1.2524459 -1.0191578 -1.6578127 -1.0803671 -388.74806 0 303300 -388.74806 -388.74806 -0.37829505 -0.52827549 -0.50898767 -0.097621988 -388.74806 0 303400 -388.74806 -388.74806 0.13477395 0.1642247 0.14754494 0.09255221 -388.74806 0 303500 -388.74806 -388.74806 -5.6735913e-05 -9.6270216e-05 4.597841e-05 -0.00011991593 -388.74806 0 303600 -388.74806 -388.74806 -2.0936379e-06 -5.9527657e-06 -3.2179737e-06 2.8898258e-06 -388.74806 0 303700 -388.74806 -388.74806 -1.2911307e-09 2.5633345e-09 1.4148331e-09 -7.8515597e-09 -388.74806 0 303766 -388.74806 -388.74806 1.753907e-09 9.8314813e-10 1.1837217e-09 3.0948511e-09 -388.74806 0 Loop time of 0.604556 on 1 procs for 708 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.742825781 -388.748064111 -388.748064111 Force two-norm initial, final = 0.714808 5.11014e-12 Force max component initial, final = 0.615511 3.73346e-12 Final line search alpha, max atom move = 1 3.73346e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48532 | 0.48532 | 0.48532 | 0.0 | 80.28 Neigh | 0.042647 | 0.042647 | 0.042647 | 0.0 | 7.05 Comm | 0.019849 | 0.019849 | 0.019849 | 0.0 | 3.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.05594 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 95 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303766 -388.69962 -388.69962 215.89637 250.81569 -27.412128 424.28555 -388.69962 0 303800 -388.70311 -388.70311 -18.494283 -28.741933 -0.12680855 -26.614109 -388.70311 0 303900 -388.70372 -388.70372 -0.95885773 -4.1214351 -7.0919726 8.3368346 -388.70372 0 304000 -388.70373 -388.70373 -0.30847863 -0.092273211 -1.2345537 0.40139098 -388.70373 0 304100 -388.70373 -388.70373 -1.0232363 -0.76188469 -1.4329092 -0.87491515 -388.70373 0 304200 -388.70373 -388.70373 0.14252044 0.20275432 0.17290465 0.051902339 -388.70373 0 304300 -388.70373 -388.70373 -0.0056785805 0.0046824711 -0.0044100057 -0.017308207 -388.70373 0 304400 -388.70373 -388.70373 -0.0091395658 -0.039650796 -0.014305617 0.026537715 -388.70373 0 304500 -388.70373 -388.70373 0.0048926408 0.0082706731 0.012396463 -0.0059892139 -388.70373 0 304600 -388.70373 -388.70373 4.9529767e-06 -5.243878e-06 1.2732558e-05 7.37025e-06 -388.70373 0 304700 -388.70373 -388.70373 -2.9231079e-07 1.8736691e-07 2.4828591e-06 -3.5471584e-06 -388.70373 0 304779 -388.70373 -388.70373 3.8978781e-08 7.8433858e-08 6.1476754e-08 -2.2974268e-08 -388.70373 0 Loop time of 0.994607 on 1 procs for 1013 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 = -388.699622111 -388.703727785 -388.703727785 Force two-norm initial, final = 0.616953 1.24005e-10 Force max component initial, final = 0.5122 9.47326e-11 Final line search alpha, max atom move = 1 9.47326e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80892 | 0.80892 | 0.80892 | 0.0 | 81.33 Neigh | 0.038918 | 0.038918 | 0.038918 | 0.0 | 3.91 Comm | 0.039151 | 0.039151 | 0.039151 | 0.0 | 3.94 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.10 Other | | 0.1064 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 94 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 304779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304779 -388.66888 -388.66888 150.61704 184.54515 -56.853065 324.15904 -388.66888 0 304800 -388.6712 -388.6712 -143.41962 -161.22222 -156.68411 -112.35252 -388.6712 0 304900 -388.67175 -388.67175 20.996173 37.730515 7.3866802 17.871324 -388.67175 0 305000 -388.67176 -388.67176 4.4494023 9.0001301 1.219735 3.1283419 -388.67176 0 305100 -388.67176 -388.67176 1.2044876 1.2731337 1.1722374 1.1680918 -388.67176 0 305200 -388.67177 -388.67177 0.30714075 2.4030007 -0.88705566 -0.59452277 -388.67177 0 305300 -388.67177 -388.67177 1.0693843 1.3025527 0.83586131 1.069739 -388.67177 0 305400 -388.67177 -388.67177 0.16158884 0.18983518 0.17774041 0.11719092 -388.67177 0 305500 -388.67177 -388.67177 0.00085360386 -0.00029628919 0.0024668464 0.00039025433 -388.67177 0 305600 -388.67177 -388.67177 -2.3186656e-05 -4.8595982e-05 2.5183161e-05 -4.6147148e-05 -388.67177 0 305700 -388.67177 -388.67177 6.7640724e-09 4.8704985e-09 8.2234041e-09 7.1983144e-09 -388.67177 0 305800 -388.67177 -388.67177 -1.3820694e-09 -1.3377699e-09 -2.1896625e-09 -6.1877597e-10 -388.67177 0 305815 -388.67177 -388.67177 1.0472436e-08 -1.9358872e-09 1.6280815e-08 1.7072381e-08 -388.67177 0 Loop time of 0.892826 on 1 procs for 1036 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 = -388.668884586 -388.671769306 -388.671769306 Force two-norm initial, final = 0.470605 2.90207e-11 Force max component initial, final = 0.39159 2.06211e-11 Final line search alpha, max atom move = 1 2.06211e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74331 | 0.74331 | 0.74331 | 0.0 | 83.25 Neigh | 0.040738 | 0.040738 | 0.040738 | 0.0 | 4.56 Comm | 0.026282 | 0.026282 | 0.026282 | 0.0 | 2.94 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.11 Other | | 0.0813 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 53 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 : 305815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305815 -388.65061 -388.65061 102.99128 144.71495 -55.954211 220.2131 -388.65061 0 305900 -388.65246 -388.65246 26.975217 38.172528 22.611263 20.14186 -388.65246 0 306000 -388.65249 -388.65249 0.94737834 1.2619181 0.8508686 0.72934831 -388.65249 0 306100 -388.65249 -388.65249 1.2101231 1.5354718 0.94709618 1.1478014 -388.65249 0 306200 -388.65249 -388.65249 0.0062317624 0.01951447 -0.059081381 0.058262198 -388.65249 0 306300 -388.65249 -388.65249 0.10715288 0.090670378 0.13241673 0.098371536 -388.65249 0 306400 -388.65249 -388.65249 0.0008651165 0.00089080801 0.00072556572 0.00097897576 -388.65249 0 306500 -388.65249 -388.65249 1.50361e-05 1.3208855e-05 1.1684483e-05 2.0214961e-05 -388.65249 0 306600 -388.65249 -388.65249 8.7779793e-09 -1.0677787e-07 -1.1035893e-06 1.2367011e-06 -388.65249 0 306643 -388.65249 -388.65249 -5.580273e-09 -1.7149078e-08 -2.1777565e-10 6.2603471e-10 -388.65249 0 Loop time of 0.633103 on 1 procs for 828 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650613548 -388.652491211 -388.652491211 Force two-norm initial, final = 0.335972 2.90231e-11 Force max component initial, final = 0.266184 2.07372e-11 Final line search alpha, max atom move = 1 2.07372e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52898 | 0.52898 | 0.52898 | 0.0 | 83.55 Neigh | 0.025031 | 0.025031 | 0.025031 | 0.0 | 3.95 Comm | 0.019921 | 0.019921 | 0.019921 | 0.0 | 3.15 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.11 Other | | 0.05832 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 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 : 306643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306643 -388.64618 -388.64618 30.881883 80.364022 -40.87111 53.152738 -388.64618 0 306700 -388.64641 -388.64641 -3.2465848 1.8226413 -5.901324 -5.6610718 -388.64641 0 306800 -388.64643 -388.64643 -0.19879186 -0.26627996 -0.17182374 -0.15827188 -388.64643 0 306900 -388.64643 -388.64643 -0.0040809386 0.0065979744 -0.027953633 0.0091128425 -388.64643 0 307000 -388.64643 -388.64643 4.0873721e-07 -0.00023916515 0.00022981053 1.058083e-05 -388.64643 0 307100 -388.64643 -388.64643 1.4764874e-07 1.8177592e-07 1.1029739e-07 1.5087292e-07 -388.64643 0 307200 -388.64643 -388.64643 -9.2131211e-10 8.6652407e-10 -2.8856937e-09 -7.4476675e-10 -388.64643 0 307229 -388.64643 -388.64643 -5.7665795e-09 -1.5114872e-08 4.5714959e-10 -2.6420155e-09 -388.64643 0 Loop time of 0.467012 on 1 procs for 586 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 = -388.646182135 -388.646425385 -388.646425385 Force two-norm initial, final = 0.130574 1.90196e-11 Force max component initial, final = 0.0971954 1.82818e-11 Final line search alpha, max atom move = 1 1.82818e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39318 | 0.39318 | 0.39318 | 0.0 | 84.19 Neigh | 0.011435 | 0.011435 | 0.011435 | 0.0 | 2.45 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 3.21 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04668 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307229 -388.65297 -388.65297 -37.136032 -11.717856 -18.586729 -81.103511 -388.65297 0 307300 -388.65309 -388.65309 -0.67828963 3.8730661 -5.5057203 -0.40221474 -388.65309 0 307400 -388.65311 -388.65311 0.83264142 -1.4206149 1.2798441 2.6386951 -388.65311 0 307500 -388.65311 -388.65311 0.44201475 0.41677434 0.10224508 0.80702484 -388.65311 0 307600 -388.65311 -388.65311 0.019104546 0.055114392 0.010454474 -0.008255229 -388.65311 0 307700 -388.65311 -388.65311 2.2035587e-06 -3.4378384e-05 0.00011246644 -7.1477376e-05 -388.65311 0 307800 -388.65311 -388.65311 1.8062005e-07 -3.8561923e-06 -4.3611791e-07 4.8341704e-06 -388.65311 0 307900 -388.65311 -388.65311 4.9882636e-09 2.4807586e-08 -3.5443879e-08 2.5601084e-08 -388.65311 0 308000 -388.65311 -388.65311 -1.4614592e-08 -2.8846017e-08 -1.5332911e-08 3.3515202e-10 -388.65311 0 308100 -388.65311 -388.65311 -2.6175427e-10 1.7930366e-09 -4.7889809e-09 2.2106815e-09 -388.65311 0 308153 -388.65311 -388.65311 -3.8873638e-09 -6.3959496e-09 -1.9112483e-09 -3.3548936e-09 -388.65311 0 Loop time of 0.722673 on 1 procs for 924 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 = -388.652972659 -388.653105604 -388.653105604 Force two-norm initial, final = 0.102963 9.65928e-12 Force max component initial, final = 0.0981088 7.73575e-12 Final line search alpha, max atom move = 1 7.73575e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59599 | 0.59599 | 0.59599 | 0.0 | 82.47 Neigh | 0.032829 | 0.032829 | 0.032829 | 0.0 | 4.54 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 3.44 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.06799 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308153 -388.67105 -388.67105 -88.187236 -98.099672 5.967515 -172.42955 -388.67105 0 308200 -388.67192 -388.67192 4.5171489 7.4692604 -4.1986322 10.280818 -388.67192 0 308300 -388.67201 -388.67201 -4.7846406 -2.1448263 -8.4563548 -3.7527408 -388.67201 0 308400 -388.67201 -388.67201 -0.081802629 -0.46274094 0.2019751 0.015357952 -388.67201 0 308500 -388.67201 -388.67201 -0.27621594 -0.30884002 -0.32792712 -0.19188066 -388.67201 0 308582 -388.67201 -388.67201 -7.2369552e-05 0.0084931515 -0.015891362 0.0071811016 -388.67201 0 Loop time of 0.387312 on 1 procs for 429 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 = -388.671047532 -388.672010626 -388.672010626 Force two-norm initial, final = 0.247532 2.56669e-05 Force max component initial, final = 0.208552 1.92118e-05 Final line search alpha, max atom move = 1 1.92118e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29795 | 0.29795 | 0.29795 | 0.0 | 76.93 Neigh | 0.039167 | 0.039167 | 0.039167 | 0.0 | 10.11 Comm | 0.013998 | 0.013998 | 0.013998 | 0.0 | 3.61 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.11 Other | | 0.03567 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308582 -388.69916 -388.69916 -116.69697 -152.69613 27.39602 -224.79079 -388.69916 0 308600 -388.7005 -388.7005 -0.74143401 12.523937 -6.5797102 -8.1685293 -388.7005 0 308700 -388.70082 -388.70082 -14.716508 -10.280671 -2.7828438 -31.086008 -388.70082 0 308800 -388.70083 -388.70083 0.60863854 -0.21625063 -0.61841633 2.6605826 -388.70083 0 308900 -388.70083 -388.70083 -0.25986955 0.65885366 1.0674461 -2.5059084 -388.70083 0 309000 -388.70083 -388.70083 -0.25988912 -0.20044792 -0.30250401 -0.27671543 -388.70083 0 309100 -388.70083 -388.70083 -0.0030058587 -0.0021657575 -0.0032540443 -0.0035977744 -388.70083 0 309200 -388.70083 -388.70083 -0.0013620893 -0.0030590361 -0.00073473199 -0.0002924998 -388.70083 0 309300 -388.70083 -388.70083 5.0093041e-05 6.5904246e-05 6.5778889e-05 1.8595988e-05 -388.70083 0 309400 -388.70083 -388.70083 2.9009341e-08 2.9012059e-08 5.5383157e-08 2.6328056e-09 -388.70083 0 309416 -388.70083 -388.70083 2.3986396e-08 3.369815e-08 1.4885392e-08 2.3375645e-08 -388.70083 0 Loop time of 0.755562 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699164506 -388.700834717 -388.700834717 Force two-norm initial, final = 0.343788 5.41045e-11 Force max component initial, final = 0.27179 4.07337e-11 Final line search alpha, max atom move = 1 4.07337e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58522 | 0.58522 | 0.58522 | 0.0 | 77.46 Neigh | 0.07291 | 0.07291 | 0.07291 | 0.0 | 9.65 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 3.58 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.03 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.12 Other | | 0.06924 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 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 : 309416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309416 -388.73385 -388.73385 -148.17951 -191.18309 27.814082 -281.16952 -388.73385 0 309500 -388.73607 -388.73607 -1.7964868 12.441407 14.91534 -32.746207 -388.73607 0 309600 -388.73616 -388.73616 -0.32338835 -0.91244876 -1.2303653 1.172649 -388.73616 0 309700 -388.73616 -388.73616 -0.72996576 -1.8213245 -1.8916937 1.5231209 -388.73616 0 309800 -388.73616 -388.73616 -0.023479254 -0.021094285 -0.027158194 -0.022185282 -388.73616 0 309900 -388.73616 -388.73616 -1.8205321e-05 -4.9867019e-06 -2.5955575e-05 -2.3673686e-05 -388.73616 0 309988 -388.73616 -388.73616 -8.6111423e-09 -2.7279504e-08 -1.8233135e-08 1.9679212e-08 -388.73616 0 Loop time of 0.547313 on 1 procs for 572 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733845863 -388.736156667 -388.736156667 Force two-norm initial, final = 0.428957 2.43994e-10 Force max component initial, final = 0.339833 6.09477e-11 Final line search alpha, max atom move = 1 6.09477e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38518 | 0.38518 | 0.38518 | 0.0 | 70.38 Neigh | 0.094545 | 0.094545 | 0.094545 | 0.0 | 17.27 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 3.88 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.04567 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 202 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 : 309988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309988 -388.7771 -388.7771 -213.64453 -230.3547 -0.79211176 -409.7868 -388.7771 0 310000 -388.77993 -388.77993 -102.17905 83.574957 -276.67211 -113.44001 -388.77993 0 310100 -388.78093 -388.78093 3.505589 6.6197029 7.613888 -3.716824 -388.78093 0 310200 -388.78094 -388.78094 3.5637119 2.5500195 4.4867029 3.6544132 -388.78094 0 310300 -388.78095 -388.78095 -3.9971001 -8.1136433 4.380041 -8.2576979 -388.78095 0 310400 -388.78096 -388.78096 -0.079111693 -0.1555381 -0.022121345 -0.059675639 -388.78096 0 310500 -388.78096 -388.78096 -0.029422627 -0.034467265 -0.042615075 -0.011185539 -388.78096 0 310600 -388.78096 -388.78096 -0.0053697393 -0.010965866 0.0012969766 -0.0064403288 -388.78096 0 310700 -388.78096 -388.78096 -2.1062193e-05 0.00082176835 0.0013072473 -0.0021922023 -388.78096 0 310800 -388.78096 -388.78096 5.9791089e-08 4.5574935e-08 5.3028195e-08 8.0770137e-08 -388.78096 0 310900 -388.78096 -388.78096 6.2074198e-09 2.089762e-08 -9.9066216e-09 7.6312608e-09 -388.78096 0 310998 -388.78096 -388.78096 -2.0096504e-09 -3.2625529e-09 -1.7377398e-09 -1.0286586e-09 -388.78096 0 Loop time of 0.796348 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777100239 -388.780958805 -388.780958805 Force two-norm initial, final = 0.586968 5.20706e-12 Force max component initial, final = 0.495079 3.94011e-12 Final line search alpha, max atom move = 1 3.94011e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66141 | 0.66141 | 0.66141 | 0.0 | 83.06 Neigh | 0.030683 | 0.030683 | 0.030683 | 0.0 | 3.85 Comm | 0.026886 | 0.026886 | 0.026886 | 0.0 | 3.38 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.12 Other | | 0.07622 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 79 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310998 -388.83635 -388.83635 -280.95534 -226.50831 -32.553391 -583.80432 -388.83635 0 311000 -388.83664 -388.83664 -16.118726 -29.823761 -63.266013 44.733596 -388.83664 0 311100 -388.84268 -388.84268 13.984072 39.546669 39.492548 -37.087002 -388.84268 0 311200 -388.84273 -388.84273 -1.9766855 -1.4915795 -2.1225803 -2.3158968 -388.84273 0 311300 -388.84273 -388.84273 -0.3188248 -0.92121752 -0.18836573 0.15310885 -388.84273 0 311400 -388.84273 -388.84273 -0.014341034 -0.021974669 0.0022865781 -0.023335012 -388.84273 0 311500 -388.84273 -388.84273 -0.0035030425 0.0013799566 -0.005656056 -0.0062330279 -388.84273 0 311600 -388.84273 -388.84273 -2.1363078e-05 -8.269403e-05 -1.3814015e-05 3.241881e-05 -388.84273 0 311700 -388.84273 -388.84273 -5.8778374e-05 -5.6300139e-05 -8.3999523e-05 -3.6035461e-05 -388.84273 0 311742 -388.84273 -388.84273 -8.5609053e-06 -6.2185464e-06 -1.324269e-06 -1.8139901e-05 -388.84273 0 Loop time of 0.621761 on 1 procs for 744 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.836345732 -388.842733037 -388.842733037 Force two-norm initial, final = 0.780499 2.4348e-08 Force max component initial, final = 0.704911 2.19046e-08 Final line search alpha, max atom move = 1 2.19046e-08 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48762 | 0.48762 | 0.48762 | 0.0 | 78.43 Neigh | 0.054254 | 0.054254 | 0.054254 | 0.0 | 8.73 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 3.57 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.12 Other | | 0.05679 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 129 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 : 311742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311742 -388.91729 -388.91729 -284.57227 -124.13987 -39.122369 -690.45458 -388.91729 0 311800 -388.92475 -388.92475 17.846749 14.751753 38.466854 0.32164087 -388.92475 0 311900 -388.92497 -388.92497 -0.35465738 -1.4713105 0.29438923 0.11294914 -388.92497 0 312000 -388.92498 -388.92498 -0.036632015 0.52353831 0.085159049 -0.7185934 -388.92498 0 312100 -388.92498 -388.92498 0.0031985663 0.0028259024 0.0037563678 0.0030134287 -388.92498 0 312200 -388.92498 -388.92498 -0.00016419155 -0.00018033127 -0.00015365021 -0.00015859315 -388.92498 0 312300 -388.92498 -388.92498 -2.2561508e-07 -4.9868564e-07 -7.7230634e-08 -1.0092895e-07 -388.92498 0 312400 -388.92498 -388.92498 8.591869e-10 -3.3324388e-08 2.8852804e-08 7.0491444e-09 -388.92498 0 312500 -388.92498 -388.92498 -4.0503509e-09 -5.8134995e-09 -9.5352307e-09 3.1976774e-09 -388.92498 0 312502 -388.92498 -388.92498 -1.8816919e-09 -1.7390931e-09 -1.5446495e-09 -2.3613332e-09 -388.92498 0 Loop time of 0.616373 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.917294167 -388.924975313 -388.924975313 Force two-norm initial, final = 0.877092 4.52862e-12 Force max component initial, final = 0.833089 2.84975e-12 Final line search alpha, max atom move = 1 2.84975e-12 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49405 | 0.49405 | 0.49405 | 0.0 | 80.15 Neigh | 0.043069 | 0.043069 | 0.043069 | 0.0 | 6.99 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 3.52 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.11 Other | | 0.05672 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 105 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312502 -389.01522 -389.01522 -222.82177 -3.0651193 1.7078327 -667.10803 -389.01522 0 312600 -389.02171 -389.02171 3.8945975 -4.1164598 -11.885324 27.685577 -389.02171 0 312700 -389.02185 -389.02185 5.7922226 1.0848222 0.31455148 15.977294 -389.02185 0 312800 -389.02189 -389.02189 2.4607711 -0.0052332088 0.031973923 7.3555727 -389.02189 0 312900 -389.02189 -389.02189 -0.33621576 -0.6714592 -0.3046704 -0.032517675 -389.02189 0 313000 -389.02189 -389.02189 -0.31747526 -0.44103588 -0.34840475 -0.16298516 -389.02189 0 313100 -389.02189 -389.02189 -0.1642611 -0.1840307 -0.2716258 -0.037126808 -389.02189 0 313200 -389.02189 -389.02189 -0.057539236 -0.25265242 -0.059367034 0.13940175 -389.02189 0 313300 -389.02189 -389.02189 0.00057883416 0.0030748725 -0.0030913038 0.0017529339 -389.02189 0 313400 -389.02189 -389.02189 0.002006206 0.0019141786 0.0022749538 0.0018294856 -389.02189 0 313500 -389.02189 -389.02189 3.7826061e-07 6.0212892e-07 -8.9702884e-07 1.4296817e-06 -389.02189 0 313600 -389.02189 -389.02189 1.3387311e-08 -6.500963e-08 -2.4631021e-08 1.2980258e-07 -389.02189 0 313700 -389.02189 -389.02189 7.6482058e-09 1.4419341e-09 1.489071e-08 6.6119731e-09 -389.02189 0 313762 -389.02189 -389.02189 5.0776849e-09 7.9961775e-09 2.3511551e-10 7.0017617e-09 -389.02189 0 Loop time of 1.15958 on 1 procs for 1260 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015223497 -389.021892147 -389.021892147 Force two-norm initial, final = 0.837678 1.38445e-11 Force max component initial, final = 0.804405 9.63573e-12 Final line search alpha, max atom move = 1 9.63573e-12 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81717 | 0.81717 | 0.81717 | 0.0 | 70.47 Neigh | 0.20041 | 0.20041 | 0.20041 | 0.0 | 17.28 Comm | 0.044867 | 0.044867 | 0.044867 | 0.0 | 3.87 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.10 Other | | 0.09567 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 484 Dangerous builds = 421 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313762 -389.11815 -389.11815 -175.42006 53.672739 21.415658 -601.34858 -389.11815 0 313800 -389.12313 -389.12313 -9.8977622 -17.459577 10.691998 -22.925708 -389.12313 0 313900 -389.12342 -389.12342 2.578012 0.7471701 4.2428594 2.7440066 -389.12342 0 314000 -389.12343 -389.12343 -2.8015595 -3.4883037 -1.7767956 -3.1395794 -389.12343 0 314100 -389.12343 -389.12343 0.0024576731 0.5674972 0.21249488 -0.77261906 -389.12343 0 314200 -389.12343 -389.12343 -0.009282475 0.0062201043 0.032121232 -0.066188761 -389.12343 0 314300 -389.12343 -389.12343 0.00094280991 0.00070331992 -0.024224606 0.026349716 -389.12343 0 314400 -389.12343 -389.12343 0.0084031113 0.019291172 0.00921763 -0.0032994684 -389.12343 0 314500 -389.12343 -389.12343 -0.0014406715 -0.0022550325 -0.00066159665 -0.0014053853 -389.12343 0 314600 -389.12343 -389.12343 1.3329991e-07 1.3812425e-07 1.3894525e-07 1.2283024e-07 -389.12343 0 314700 -389.12343 -389.12343 -8.6873215e-10 2.019813e-10 8.6441509e-09 -1.1452329e-08 -389.12343 0 314761 -389.12343 -389.12343 2.4822095e-09 7.78969e-09 -5.4693794e-10 2.0387659e-10 -389.12343 0 Loop time of 0.815876 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.118145886 -389.123430701 -389.123430701 Force two-norm initial, final = 0.762247 9.53634e-12 Force max component initial, final = 0.724805 9.38367e-12 Final line search alpha, max atom move = 1 9.38367e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65795 | 0.65795 | 0.65795 | 0.0 | 80.64 Neigh | 0.051452 | 0.051452 | 0.051452 | 0.0 | 6.31 Comm | 0.027639 | 0.027639 | 0.027639 | 0.0 | 3.39 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010059 | 0.0010059 | 0.0010059 | 0.0 | 0.12 Other | | 0.07763 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314761 -389.2157 -389.2157 -167.99027 41.447884 5.0259779 -550.44467 -389.2157 0 314800 -389.21992 -389.21992 -42.979144 -42.140151 -46.277463 -40.519816 -389.21992 0 314900 -389.22003 -389.22003 -0.077810219 1.9805959 -2.4604493 0.24642272 -389.22003 0 315000 -389.22003 -389.22003 -0.071314693 0.013004565 -0.15757637 -0.069372278 -389.22003 0 315100 -389.22003 -389.22003 0.00022296784 0.00062352895 0.00046605243 -0.00042067787 -389.22003 0 315200 -389.22003 -389.22003 7.025044e-10 -1.465235e-06 1.5407647e-06 -7.3422237e-08 -389.22003 0 315300 -389.22003 -389.22003 2.8203922e-09 1.192247e-08 1.1546895e-08 -1.5008189e-08 -389.22003 0 315361 -389.22003 -389.22003 -2.6495264e-09 -3.6411833e-09 -2.3680661e-09 -1.9393298e-09 -389.22003 0 Loop time of 0.472313 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215702398 -389.220030252 -389.220030252 Force two-norm initial, final = 0.696638 7.73362e-12 Force max component initial, final = 0.663268 4.38521e-12 Final line search alpha, max atom move = 1 4.38521e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38595 | 0.38595 | 0.38595 | 0.0 | 81.71 Neigh | 0.024793 | 0.024793 | 0.024793 | 0.0 | 5.25 Comm | 0.015686 | 0.015686 | 0.015686 | 0.0 | 3.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.03 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.12 Other | | 0.04519 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315361 -389.3016 -389.3016 -201.06561 -23.049999 -35.325485 -544.82135 -389.3016 0 315400 -389.30544 -389.30544 9.6410983 12.138138 -1.9745505 18.759707 -389.30544 0 315500 -389.3055 -389.3055 8.1768853 0.26228821 8.9669306 15.301437 -389.3055 0 315600 -389.30553 -389.30553 -3.2094202 -2.3245419 0.5108823 -7.814601 -389.30553 0 315700 -389.30559 -389.30559 -2.3857154 -7.6258025 -1.6651854 2.1338418 -389.30559 0 315800 -389.30562 -389.30562 -0.24523192 1.114768 -1.2062375 -0.6442263 -389.30562 0 315900 -389.30562 -389.30562 1.5075899 1.2553592 0.98285447 2.284556 -389.30562 0 316000 -389.30562 -389.30562 -0.24291639 0.12304071 -0.38874885 -0.46304104 -389.30562 0 316100 -389.30562 -389.30562 0.019304809 -0.11700901 0.022321913 0.15260153 -389.30562 0 316197 -389.30562 -389.30562 -0.004757996 -0.0052538079 -0.0041745493 -0.0048456308 -389.30562 0 Loop time of 0.744841 on 1 procs for 836 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301600615 -389.305622613 -389.305622613 Force two-norm initial, final = 0.685867 9.97953e-06 Force max component initial, final = 0.656335 6.3258e-06 Final line search alpha, max atom move = 1 6.3258e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55342 | 0.55342 | 0.55342 | 0.0 | 74.30 Neigh | 0.098053 | 0.098053 | 0.098053 | 0.0 | 13.16 Comm | 0.026846 | 0.026846 | 0.026846 | 0.0 | 3.60 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.10 Other | | 0.06561 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 235 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 : 316197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316197 -389.37289 -389.37289 -221.69059 -85.312148 -60.739885 -519.01974 -389.37289 0 316200 -389.37377 -389.37377 607.54628 479.42554 480.96616 862.24716 -389.37377 0 316300 -389.37633 -389.37633 2.10574 1.6796491 7.0793437 -2.4417728 -389.37633 0 316400 -389.37634 -389.37634 0.96193999 0.096851709 0.85097992 1.9379884 -389.37634 0 316500 -389.37634 -389.37634 -0.19957706 -0.17872508 -0.20384818 -0.21615793 -389.37634 0 316600 -389.37634 -389.37634 -0.051705309 -0.032696403 -0.087667197 -0.034752327 -389.37634 0 316700 -389.37634 -389.37634 4.6148707e-05 5.0515946e-05 -6.2173575e-06 9.4147533e-05 -389.37634 0 316775 -389.37634 -389.37634 -3.2340217e-05 -1.9985628e-05 -4.4314134e-05 -3.272089e-05 -389.37634 0 Loop time of 0.450487 on 1 procs for 578 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 = -389.372889565 -389.376340573 -389.376340573 Force two-norm initial, final = 0.65967 7.37219e-08 Force max component initial, final = 0.625072 5.3347e-08 Final line search alpha, max atom move = 1 5.3347e-08 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36911 | 0.36911 | 0.36911 | 0.0 | 81.94 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 5.14 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 3.32 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.04266 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316775 -389.42578 -389.42578 -214.95804 -135.16846 -74.247095 -435.45856 -389.42578 0 316800 -389.42782 -389.42782 -2.867755 -4.4837617 -1.3634673 -2.756036 -389.42782 0 316900 -389.4281 -389.4281 -1.6352028 -1.5676748 -1.2785915 -2.0593419 -389.4281 0 317000 -389.42811 -389.42811 1.3784574 1.2009922 1.5408806 1.3934994 -389.42811 0 317100 -389.42811 -389.42811 0.54070949 0.18115155 0.8159911 0.62498582 -389.42811 0 317200 -389.42811 -389.42811 0.027702211 -0.084103739 0.037689844 0.12952053 -389.42811 0 317300 -389.42811 -389.42811 0.018220115 -0.032182375 0.018236064 0.068606655 -389.42811 0 317400 -389.42811 -389.42811 0.00035992358 -0.0029234982 0.001558286 0.0024449829 -389.42811 0 317500 -389.42811 -389.42811 0.00030169478 0.0092482409 -0.0074066334 -0.00093652319 -389.42811 0 317600 -389.42811 -389.42811 -1.4732372e-05 -1.2096327e-05 -1.6203763e-05 -1.5897028e-05 -389.42811 0 317635 -389.42811 -389.42811 -4.9185143e-08 2.2547306e-07 9.439161e-07 -1.3169446e-06 -389.42811 0 Loop time of 0.673907 on 1 procs for 860 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.425775097 -389.428106907 -389.428106907 Force two-norm initial, final = 0.571848 1.97805e-09 Force max component initial, final = 0.524268 1.5858e-09 Final line search alpha, max atom move = 1 1.5858e-09 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55177 | 0.55177 | 0.55177 | 0.0 | 81.88 Neigh | 0.034379 | 0.034379 | 0.034379 | 0.0 | 5.10 Comm | 0.022448 | 0.022448 | 0.022448 | 0.0 | 3.33 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.12 Other | | 0.06433 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 95 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317635 -389.45619 -389.45619 -163.99712 -161.25416 -73.58524 -257.15196 -389.45619 0 317700 -389.45697 -389.45697 8.0671068 11.320865 -7.0436936 19.924149 -389.45697 0 317800 -389.457 -389.457 -6.0808465 -8.719562 -7.0352048 -2.4877729 -389.457 0 317900 -389.45701 -389.45701 -1.8775117 -0.23192084 -1.098043 -4.3025714 -389.45701 0 318000 -389.45701 -389.45701 0.056262957 0.16447891 -0.10954697 0.11385693 -389.45701 0 318100 -389.45701 -389.45701 0.011404957 0.011718524 0.0045869902 0.017909357 -389.45701 0 318200 -389.45701 -389.45701 0.082321018 0.16707806 0.03474045 0.045144549 -389.45701 0 318300 -389.45701 -389.45701 0.036351651 -0.062635672 0.071531608 0.10015902 -389.45701 0 318400 -389.45701 -389.45701 0.00063201234 0.0010883557 0.00022173563 0.00058594566 -389.45701 0 318500 -389.45701 -389.45701 -2.8186764e-08 -4.8504857e-07 1.6042365e-06 -1.2037482e-06 -389.45701 0 318600 -389.45701 -389.45701 -7.7396392e-08 -7.5732465e-08 -9.0678451e-08 -6.577826e-08 -389.45701 0 318620 -389.45701 -389.45701 1.4265395e-08 2.1462292e-08 -3.4492799e-09 2.4783171e-08 -389.45701 0 Loop time of 0.809398 on 1 procs for 985 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 = -389.456192922 -389.45701098 -389.45701098 Force two-norm initial, final = 0.38401 4.03626e-11 Force max component initial, final = 0.309502 2.98288e-11 Final line search alpha, max atom move = 1 2.98288e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6353 | 0.6353 | 0.6353 | 0.0 | 78.49 Neigh | 0.071508 | 0.071508 | 0.071508 | 0.0 | 8.83 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 3.45 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.07352 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 184 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 : 318620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318620 -389.46122 -389.46122 -53.741429 -141.7856 -34.347034 14.908346 -389.46122 0 318700 -389.46124 -389.46124 -0.12797212 -0.12209904 -0.18059499 -0.081222318 -389.46124 0 318800 -389.46124 -389.46124 -0.0004751976 -0.00045573154 -0.00049851185 -0.0004713494 -389.46124 0 318900 -389.46124 -389.46124 -8.7717371e-07 -1.3008846e-06 -5.3809137e-07 -7.9254514e-07 -389.46124 0 319000 -389.46124 -389.46124 -3.2351783e-07 -3.1871033e-07 -3.2069242e-07 -3.3115075e-07 -389.46124 0 319099 -389.46124 -389.46124 9.0698937e-10 -1.2447217e-09 8.0294058e-09 -4.063716e-09 -389.46124 0 Loop time of 0.390012 on 1 procs for 479 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.461218829 -389.461240545 -389.461240545 Force two-norm initial, final = 0.176712 1.09979e-11 Force max component initial, final = 0.170611 9.66101e-12 Final line search alpha, max atom move = 1 9.66101e-12 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33399 | 0.33399 | 0.33399 | 0.0 | 85.64 Neigh | 0.002604 | 0.002604 | 0.002604 | 0.0 | 0.67 Comm | 0.012335 | 0.012335 | 0.012335 | 0.0 | 3.16 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.12 Other | | 0.04053 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319099 -389.44245 -389.44245 56.618788 -74.874071 25.334893 219.39554 -389.44245 0 319100 -389.44249 -389.44249 -103.22346 -137.38545 -109.1702 -63.114717 -389.44249 0 319200 -389.44307 -389.44307 -1.2040127 -2.0484438 -1.4610557 -0.10253843 -389.44307 0 319300 -389.44307 -389.44307 -0.54176191 -0.92193469 -0.61371923 -0.089631813 -389.44307 0 319400 -389.44307 -389.44307 -0.44138397 -0.37270752 -0.17531886 -0.77612554 -389.44307 0 319500 -389.44307 -389.44307 -0.0027899882 0.0010425917 -0.0032661314 -0.0061464248 -389.44307 0 319600 -389.44307 -389.44307 0.001361968 -8.2988804e-05 0.0032299181 0.00093897474 -389.44307 0 319673 -389.44307 -389.44307 1.8922127e-05 2.2611969e-05 1.7884545e-05 1.6269866e-05 -389.44307 0 Loop time of 0.4954 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.442445558 -389.443068856 -389.443068856 Force two-norm initial, final = 0.291691 5.97248e-08 Force max component initial, final = 0.263982 2.72142e-08 Final line search alpha, max atom move = 1 2.72142e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41117 | 0.41117 | 0.41117 | 0.0 | 83.00 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 3.30 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 3.27 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.13 Other | | 0.0509 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319673 -389.40585 -389.40585 117.77889 -15.763513 54.132359 314.96783 -389.40585 0 319700 -389.40708 -389.40708 2.5611954 -2.6080385 10.195596 0.096028654 -389.40708 0 319800 -389.40715 -389.40715 -1.0945209 -1.5023681 0.23722972 -2.0184242 -389.40715 0 319900 -389.40715 -389.40715 -0.33459496 -0.57536576 -0.84662837 0.41820925 -389.40715 0 320000 -389.40715 -389.40715 -0.058467164 -0.036660237 -0.041889287 -0.096851968 -389.40715 0 320100 -389.40715 -389.40715 -8.1908881e-05 0.00059613053 0.00059773596 -0.0014395931 -389.40715 0 320200 -389.40715 -389.40715 -1.2186136e-06 3.7968619e-06 6.4039728e-07 -8.0931001e-06 -389.40715 0 320300 -389.40715 -389.40715 -1.4811161e-07 1.796463e-07 1.2729379e-07 -7.5127491e-07 -389.40715 0 320400 -389.40715 -389.40715 -8.6120241e-09 -1.2852445e-08 -1.0950061e-08 -2.0335667e-09 -389.40715 0 320437 -389.40715 -389.40715 1.942323e-08 1.4323337e-08 4.4131069e-08 -1.8471717e-10 -389.40715 0 Loop time of 0.643412 on 1 procs for 764 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.405846521 -389.407150289 -389.407150289 Force two-norm initial, final = 0.404267 5.76613e-11 Force max component initial, final = 0.379003 5.3111e-11 Final line search alpha, max atom move = 1 5.3111e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53612 | 0.53612 | 0.53612 | 0.0 | 83.33 Neigh | 0.02092 | 0.02092 | 0.02092 | 0.0 | 3.25 Comm | 0.020871 | 0.020871 | 0.020871 | 0.0 | 3.24 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.12 Other | | 0.06458 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320437 -389.35787 -389.35787 125.49668 29.149767 70.961943 276.37834 -389.35787 0 320500 -389.35902 -389.35902 -10.847739 -5.2051019 -12.524173 -14.813941 -389.35902 0 320600 -389.35903 -389.35903 0.24936957 0.22399516 0.52867133 -0.004557777 -389.35903 0 320700 -389.35903 -389.35903 0.23497755 0.20978896 0.25265328 0.2424904 -389.35903 0 320800 -389.35903 -389.35903 -0.0031940403 0.15705443 -0.080559728 -0.08607682 -389.35903 0 320900 -389.35903 -389.35903 -1.8551379e-06 2.0299345e-05 -2.6773448e-05 9.086897e-07 -389.35903 0 321000 -389.35903 -389.35903 2.964665e-06 3.5147535e-06 3.379835e-06 1.9994065e-06 -389.35903 0 321065 -389.35903 -389.35903 -7.0100956e-09 -6.8496438e-09 -8.23981e-09 -5.9408329e-09 -389.35903 0 Loop time of 0.534978 on 1 procs for 628 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 = -389.357871215 -389.359028056 -389.359028056 Force two-norm initial, final = 0.364754 1.93087e-11 Force max component initial, final = 0.332613 9.91782e-12 Final line search alpha, max atom move = 1 9.91782e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44616 | 0.44616 | 0.44616 | 0.0 | 83.40 Neigh | 0.017558 | 0.017558 | 0.017558 | 0.0 | 3.28 Comm | 0.017178 | 0.017178 | 0.017178 | 0.0 | 3.21 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00066376 | 0.00066376 | 0.00066376 | 0.0 | 0.12 Other | | 0.05331 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321065 -389.30161 -389.30161 108.80875 -11.545738 15.986085 321.98591 -389.30161 0 321100 -389.30338 -389.30338 -17.839083 -39.706194 1.9024718 -15.713528 -389.30338 0 321200 -389.30345 -389.30345 1.2078415 1.0566651 1.5855508 0.98130854 -389.30345 0 321300 -389.30345 -389.30345 0.059971374 -0.66392333 0.49801972 0.34581774 -389.30345 0 321400 -389.30345 -389.30345 0.076195533 -0.1863614 0.12699992 0.28794809 -389.30345 0 321500 -389.30345 -389.30345 0.00071107848 -0.003059629 0.0014103891 0.0037824753 -389.30345 0 321600 -389.30345 -389.30345 6.2029082e-05 0.00010416527 -2.9475237e-05 0.00011139722 -389.30345 0 321700 -389.30345 -389.30345 2.1243916e-07 2.1131669e-07 2.5360281e-07 1.7239799e-07 -389.30345 0 321800 -389.30345 -389.30345 5.4244209e-09 6.707098e-09 5.493155e-09 4.0730098e-09 -389.30345 0 321854 -389.30345 -389.30345 -2.1608981e-09 -5.3279861e-09 2.0402501e-09 -3.1949584e-09 -389.30345 0 Loop time of 0.744122 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 = -389.301611517 -389.3034467 -389.3034467 Force two-norm initial, final = 0.418783 7.91001e-12 Force max component initial, final = 0.387561 6.41457e-12 Final line search alpha, max atom move = 1 6.41457e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61623 | 0.61623 | 0.61623 | 0.0 | 82.81 Neigh | 0.025298 | 0.025298 | 0.025298 | 0.0 | 3.40 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 3.27 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.13 Other | | 0.07716 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321854 -389.23925 -389.23925 93.558852 -23.723712 -2.591829 306.9921 -389.23925 0 321900 -389.24108 -389.24108 4.7248049 3.1529976 6.0848839 4.9365332 -389.24108 0 322000 -389.2411 -389.2411 -0.49800168 -0.64440522 -0.88241276 0.032812929 -389.2411 0 322100 -389.2411 -389.2411 -0.29471467 -0.10349637 -0.37880248 -0.40184516 -389.2411 0 322200 -389.2411 -389.2411 -0.53960934 0.055472815 -0.34380946 -1.3304914 -389.2411 0 322300 -389.2411 -389.2411 0.00016094915 0.0074103862 -0.018358038 0.0114305 -389.2411 0 322400 -389.2411 -389.2411 -8.1688413e-06 -1.8956783e-05 -3.6539593e-05 3.0989852e-05 -389.2411 0 322500 -389.2411 -389.2411 -1.5391075e-05 -3.4950227e-05 -1.3613654e-05 2.3906541e-06 -389.2411 0 322600 -389.2411 -389.2411 -2.034223e-07 1.8787115e-07 -6.6656496e-07 -1.315731e-07 -389.2411 0 322700 -389.2411 -389.2411 -1.6209052e-10 -7.4238742e-09 1.7809739e-08 -1.0872136e-08 -389.2411 0 322782 -389.2411 -389.2411 1.3248918e-08 1.6949009e-08 1.0345898e-08 1.2451847e-08 -389.2411 0 Loop time of 0.814085 on 1 procs for 928 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 = -389.23924588 -389.241100967 -389.241100967 Force two-norm initial, final = 0.40365 2.83886e-11 Force max component initial, final = 0.369561 2.04074e-11 Final line search alpha, max atom move = 1 2.04074e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.679 | 0.679 | 0.679 | 0.0 | 83.41 Neigh | 0.023911 | 0.023911 | 0.023911 | 0.0 | 2.94 Comm | 0.026486 | 0.026486 | 0.026486 | 0.0 | 3.25 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.0010335 | 0.0010335 | 0.0010335 | 0.0 | 0.13 Other | | 0.08345 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 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 : 322782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322782 -389.17676 -389.17676 123.37799 39.389452 -15.467149 346.21166 -389.17676 0 322800 -389.17862 -389.17862 -1.9623807 -1.5153963 -1.1943578 -3.1773881 -389.17862 0 322900 -389.17874 -389.17874 -1.7964431 -1.9148279 -0.96735769 -2.5071436 -389.17874 0 323000 -389.17874 -389.17874 -0.023839478 -0.098375654 0.14600278 -0.11914555 -389.17874 0 323100 -389.17874 -389.17874 -4.0036867e-05 -0.0019306191 0.00042049423 0.0013900143 -389.17874 0 323200 -389.17874 -389.17874 2.1120175e-07 -2.0830363e-07 6.1514145e-07 2.2676744e-07 -389.17874 0 323300 -389.17874 -389.17874 -1.040259e-08 -9.7039497e-09 -7.692958e-09 -1.3810862e-08 -389.17874 0 323400 -389.17874 -389.17874 -1.6852643e-08 -3.3218377e-08 1.5115267e-08 -3.2454819e-08 -389.17874 0 323454 -389.17874 -389.17874 8.3857087e-09 1.359731e-08 6.5251707e-09 5.0346451e-09 -389.17874 0 Loop time of 0.614585 on 1 procs for 672 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 = -389.176760363 -389.178739208 -389.178739208 Force two-norm initial, final = 0.448294 1.94392e-11 Force max component initial, final = 0.416823 1.6373e-11 Final line search alpha, max atom move = 1 1.6373e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50024 | 0.50024 | 0.50024 | 0.0 | 81.39 Neigh | 0.030907 | 0.030907 | 0.030907 | 0.0 | 5.03 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.37 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.12 Other | | 0.0618 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 58 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323454 -389.12126 -389.12126 156.4226 126.64594 -29.460941 372.08281 -389.12126 0 323500 -389.12293 -389.12293 -4.0616155 -5.4741167 -2.1073456 -4.6033842 -389.12293 0 323600 -389.12296 -389.12296 -0.65528479 -0.34399223 -0.83937153 -0.78249061 -389.12296 0 323700 -389.12296 -389.12296 -1.2000806 -1.6886317 -0.68001591 -1.2315941 -389.12296 0 323800 -389.12296 -389.12296 -0.074157695 -0.040959865 -0.050423962 -0.13108926 -389.12296 0 323900 -389.12296 -389.12296 -0.00052908877 0.00052129138 0.0011746547 -0.0032832125 -389.12296 0 324000 -389.12296 -389.12296 0.00071877146 0.0014726886 0.00024334314 0.00044028261 -389.12296 0 324011 -389.12296 -389.12296 -0.0005642236 -0.00060402472 -0.0004771604 -0.00061148567 -389.12296 0 Loop time of 0.460831 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.121259827 -389.12295908 -389.12295908 Force two-norm initial, final = 0.493125 1.21822e-06 Force max component initial, final = 0.448049 7.36251e-07 Final line search alpha, max atom move = 1 7.36251e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37639 | 0.37639 | 0.37639 | 0.0 | 81.68 Neigh | 0.024168 | 0.024168 | 0.024168 | 0.0 | 5.24 Comm | 0.015222 | 0.015222 | 0.015222 | 0.0 | 3.30 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04438 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324011 -389.07536 -389.07536 150.03085 128.13084 -27.278688 349.24038 -389.07536 0 324100 -389.07649 -389.07649 -10.229 -4.4733542 -18.051572 -8.1620737 -389.07649 0 324200 -389.0765 -389.0765 -1.7673655 -3.4116336 -0.73882213 -1.1516407 -389.0765 0 324300 -389.0765 -389.0765 -1.034038 -1.5492378 -1.104221 -0.44865527 -389.0765 0 324400 -389.0765 -389.0765 -0.009190683 0.038656672 -0.085636346 0.019407625 -389.0765 0 324500 -389.0765 -389.0765 -0.0090136086 -0.079429675 -0.010881296 0.063270145 -389.0765 0 324570 -389.0765 -389.0765 -0.029447157 0.0037536417 -0.027369513 -0.064725599 -389.0765 0 Loop time of 0.485974 on 1 procs for 559 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.075361435 -389.076504297 -389.076504297 Force two-norm initial, final = 0.459469 8.63027e-05 Force max component initial, final = 0.420638 7.79499e-05 Final line search alpha, max atom move = 1 7.79499e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39279 | 0.39279 | 0.39279 | 0.0 | 80.83 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 6.09 Comm | 0.016158 | 0.016158 | 0.016158 | 0.0 | 3.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.11 Other | | 0.04674 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324570 -389.04154 -389.04154 123.54147 78.877875 -9.1508964 300.89742 -389.04154 0 324600 -389.04212 -389.04212 -1.7852666 -0.5042331 -0.50209998 -4.3494668 -389.04212 0 324700 -389.04217 -389.04217 7.293328 8.6195021 7.8663099 5.394172 -389.04217 0 324800 -389.04217 -389.04217 0.11428876 -0.077528264 0.32487899 0.095515555 -389.04217 0 324900 -389.04217 -389.04217 0.53233135 0.93328207 0.39153263 0.27217935 -389.04217 0 325000 -389.04217 -389.04217 -0.015770617 -0.02247672 -0.036872162 0.012037033 -389.04217 0 325100 -389.04217 -389.04217 -0.0006567932 -0.0028661553 -0.0054212067 0.0063169825 -389.04217 0 325200 -389.04217 -389.04217 -1.4454889e-05 -3.8024788e-05 -7.0948139e-05 6.560826e-05 -389.04217 0 325300 -389.04217 -389.04217 6.856687e-09 1.4330874e-08 -2.5368511e-07 2.599243e-07 -389.04217 0 325400 -389.04217 -389.04217 2.8728859e-07 4.3186276e-07 3.2057808e-07 1.0942493e-07 -389.04217 0 325500 -389.04217 -389.04217 -2.1896587e-08 -4.8167887e-09 -4.9830643e-08 -1.104233e-08 -389.04217 0 325534 -389.04217 -389.04217 -2.6375447e-09 -6.8865699e-10 -3.6880174e-09 -3.5359596e-09 -389.04217 0 Loop time of 0.820906 on 1 procs for 964 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 = -389.041544218 -389.042171603 -389.042171603 Force two-norm initial, final = 0.379503 6.64055e-12 Force max component initial, final = 0.362493 4.44455e-12 Final line search alpha, max atom move = 1 4.44455e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69137 | 0.69137 | 0.69137 | 0.0 | 84.22 Neigh | 0.018553 | 0.018553 | 0.018553 | 0.0 | 2.26 Comm | 0.026542 | 0.026542 | 0.026542 | 0.0 | 3.23 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.03 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.12 Other | | 0.08323 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325534 -389.02036 -389.02036 122.59592 65.15236 10.168419 292.46697 -389.02036 0 325600 -389.02082 -389.02082 -0.55011605 -0.702664 -0.29312994 -0.65455422 -389.02082 0 325700 -389.02083 -389.02083 -0.028244444 0.15842387 -0.080422197 -0.16273501 -389.02083 0 325800 -389.02083 -389.02083 -0.049021838 -0.0013385874 -0.01754384 -0.12818309 -389.02083 0 325900 -389.02083 -389.02083 -0.020168638 -0.042926278 -0.0041956464 -0.013383988 -389.02083 0 326000 -389.02083 -389.02083 -2.5226601e-06 8.4957107e-09 -5.3908279e-06 -2.1856481e-06 -389.02083 0 326100 -389.02083 -389.02083 -1.9525766e-07 -3.8533252e-07 -2.0097441e-07 5.3395758e-10 -389.02083 0 326200 -389.02083 -389.02083 -9.152276e-10 -2.4359452e-09 2.2026898e-09 -2.5124274e-09 -389.02083 0 326220 -389.02083 -389.02083 -1.5821426e-08 -8.2576267e-09 -1.6415272e-08 -2.279138e-08 -389.02083 0 Loop time of 0.601385 on 1 procs for 686 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.020360481 -389.020832031 -389.020832031 Force two-norm initial, final = 0.363589 3.58624e-11 Force max component initial, final = 0.3524 2.74585e-11 Final line search alpha, max atom move = 1 2.74585e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49602 | 0.49602 | 0.49602 | 0.0 | 82.48 Neigh | 0.024298 | 0.024298 | 0.024298 | 0.0 | 4.04 Comm | 0.019852 | 0.019852 | 0.019852 | 0.0 | 3.30 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.12 Other | | 0.06039 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326220 -389.01012 -389.01012 143.7701 73.531325 25.82386 331.9551 -389.01012 0 326300 -389.01069 -389.01069 -0.47053417 -0.66550648 -0.14689097 -0.59920506 -389.01069 0 326400 -389.0107 -389.0107 0.21911703 0.24390827 0.21881346 0.19462936 -389.0107 0 326500 -389.0107 -389.0107 -0.0029539235 -0.011033354 0.0061435197 -0.0039719358 -389.0107 0 326600 -389.0107 -389.0107 -5.5318491e-06 -0.00010208788 0.00014258101 -5.7088679e-05 -389.0107 0 326700 -389.0107 -389.0107 6.9506362e-08 -1.7996207e-06 2.2032397e-06 -1.9509997e-07 -389.0107 0 326759 -389.0107 -389.0107 -6.7538381e-10 -1.8561036e-09 -1.3477756e-09 1.1777278e-09 -389.0107 0 Loop time of 0.505351 on 1 procs for 539 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010118178 -389.010695245 -389.010695245 Force two-norm initial, final = 0.413027 6.70417e-12 Force max component initial, final = 0.400049 2.23729e-12 Final line search alpha, max atom move = 1 2.23729e-12 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41309 | 0.41309 | 0.41309 | 0.0 | 81.74 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 4.60 Comm | 0.017188 | 0.017188 | 0.017188 | 0.0 | 3.40 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00058579 | 0.00058579 | 0.00058579 | 0.0 | 0.12 Other | | 0.05114 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326759 -389.01116 -389.01116 151.44035 72.171609 40.694643 341.45479 -389.01116 0 326800 -389.01172 -389.01172 -16.917694 -31.115512 -10.40485 -9.2327179 -389.01172 0 326900 -389.01178 -389.01178 -0.351877 0.14119357 -0.75867483 -0.43814973 -389.01178 0 327000 -389.01178 -389.01178 1.2119149 1.3927218 0.86740462 1.3756182 -389.01178 0 327100 -389.01178 -389.01178 -0.17006911 -0.23019933 -0.12979559 -0.15021239 -389.01178 0 327200 -389.01178 -389.01178 -3.9845881e-06 0.00024128369 -2.8368096e-05 -0.00022486936 -389.01178 0 327256 -389.01178 -389.01178 1.9487206e-05 2.8558826e-05 0.00014295927 -0.00011305647 -389.01178 0 Loop time of 0.447532 on 1 procs for 497 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 = -389.011162431 -389.011775923 -389.011775923 Force two-norm initial, final = 0.42549 2.22949e-07 Force max component initial, final = 0.411581 1.72379e-07 Final line search alpha, max atom move = 1 1.72379e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35677 | 0.35677 | 0.35677 | 0.0 | 79.72 Neigh | 0.0323 | 0.0323 | 0.0323 | 0.0 | 7.22 Comm | 0.015765 | 0.015765 | 0.015765 | 0.0 | 3.52 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04206 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327256 -389.02523 -389.02523 135.91828 50.111986 60.340262 297.30258 -389.02523 0 327300 -389.02564 -389.02564 -0.99263795 -2.2569536 -2.076126 1.3551658 -389.02564 0 327400 -389.02568 -389.02568 -0.6936387 -1.5091908 -1.5890789 1.0173536 -389.02568 0 327500 -389.02568 -389.02568 2.8552045 4.2804342 1.9464952 2.3386842 -389.02568 0 327600 -389.02568 -389.02568 -0.090126059 0.075942506 -0.10182392 -0.24449676 -389.02568 0 327700 -389.02568 -389.02568 -4.4127977e-05 0.00017923784 -0.00036467598 5.3054208e-05 -389.02568 0 327800 -389.02568 -389.02568 -1.8467619e-07 2.307644e-07 -1.0345353e-06 2.4974239e-07 -389.02568 0 327900 -389.02568 -389.02568 -1.4191924e-08 -3.3536078e-07 4.7891514e-07 -1.8613014e-07 -389.02568 0 327964 -389.02568 -389.02568 1.6125417e-08 2.043271e-08 1.613458e-08 1.1808961e-08 -389.02568 0 Loop time of 0.627734 on 1 procs for 708 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 = -389.02523336 -389.025677933 -389.025677933 Force two-norm initial, final = 0.372149 3.5289e-11 Force max component initial, final = 0.35844 2.46404e-11 Final line search alpha, max atom move = 1 2.46404e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50409 | 0.50409 | 0.50409 | 0.0 | 80.30 Neigh | 0.041484 | 0.041484 | 0.041484 | 0.0 | 6.61 Comm | 0.021704 | 0.021704 | 0.021704 | 0.0 | 3.46 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.11 Other | | 0.05961 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 82 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 : 327964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327964 -389.05072 -389.05072 56.858732 -66.416561 78.063463 158.92929 -389.05072 0 328000 -389.05091 -389.05091 -0.50185575 -2.0523599 -1.2994053 1.8461979 -389.05091 0 328100 -389.05092 -389.05092 3.298104 6.0436883 0.99957811 2.8510455 -389.05092 0 328200 -389.05092 -389.05092 0.13829196 -0.77325474 1.3685525 -0.18042185 -389.05092 0 328300 -389.05092 -389.05092 0.43494264 0.58167377 0.27223806 0.4509161 -389.05092 0 328400 -389.05092 -389.05092 0.0021980276 -0.025172427 0.019503086 0.012263424 -389.05092 0 328500 -389.05092 -389.05092 7.1785251e-06 9.511362e-06 6.8095766e-07 1.1343256e-05 -389.05092 0 328600 -389.05092 -389.05092 5.4481594e-07 5.5220543e-06 -3.5502524e-06 -3.3735404e-07 -389.05092 0 328700 -389.05092 -389.05092 -1.1000011e-08 -4.5224134e-08 -4.0016369e-08 5.224047e-08 -389.05092 0 328800 -389.05092 -389.05092 7.1018672e-10 2.3982726e-09 -1.2355003e-09 9.6778782e-10 -389.05092 0 328835 -389.05092 -389.05092 1.2949897e-09 1.682754e-09 1.1431174e-09 1.0590976e-09 -389.05092 0 Loop time of 0.74345 on 1 procs for 871 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.050724396 -389.050923435 -389.050923435 Force two-norm initial, final = 0.232015 3.12312e-12 Force max component initial, final = 0.19165 2.02972e-12 Final line search alpha, max atom move = 1 2.02972e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62887 | 0.62887 | 0.62887 | 0.0 | 84.59 Neigh | 0.012791 | 0.012791 | 0.012791 | 0.0 | 1.72 Comm | 0.022954 | 0.022954 | 0.022954 | 0.0 | 3.09 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.11 Other | | 0.0778 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328835 -389.08387 -389.08387 3.5498974 -129.60958 97.467712 42.791563 -389.08387 0 328900 -389.08423 -389.08423 -0.19299833 -0.28411358 -0.19006491 -0.10481649 -389.08423 0 329000 -389.08423 -389.08423 0.0078032961 -0.00080571061 0.033705185 -0.0094895866 -389.08423 0 329100 -389.08423 -389.08423 0.0001114724 0.00018127803 8.474337e-05 6.8395818e-05 -389.08423 0 329131 -389.08423 -389.08423 2.116089e-08 -6.7812964e-07 -7.223319e-07 1.4639442e-06 -389.08423 0 Loop time of 0.241251 on 1 procs for 296 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.083867449 -389.084229578 -389.084229578 Force two-norm initial, final = 0.214403 2.81241e-08 Force max component initial, final = 0.156305 7.78658e-09 Final line search alpha, max atom move = 1 7.78658e-09 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20478 | 0.20478 | 0.20478 | 0.0 | 84.88 Neigh | 0.0044441 | 0.0044441 | 0.0044441 | 0.0 | 1.84 Comm | 0.007879 | 0.007879 | 0.007879 | 0.0 | 3.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.11 Other | | 0.02382 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329131 -389.12291 -389.12291 -29.82806 -139.31855 108.82273 -58.98836 -389.12291 0 329200 -389.12368 -389.12368 2.1716424 1.8793059 2.4692349 2.1663864 -389.12368 0 329300 -389.12368 -389.12368 0.96853464 1.3342109 0.59001948 0.98137351 -389.12368 0 329400 -389.12368 -389.12368 0.51580111 0.7330866 0.23423906 0.58007767 -389.12368 0 329500 -389.12368 -389.12368 -0.0082642404 0.052735502 0.054206776 -0.131735 -389.12368 0 329600 -389.12368 -389.12368 -0.00038297262 -0.0028664283 -0.0060676814 0.0077851918 -389.12368 0 329700 -389.12368 -389.12368 -1.2519687e-05 -1.4036532e-05 -1.3082523e-05 -1.0440006e-05 -389.12368 0 329800 -389.12368 -389.12368 5.2952412e-08 3.1359354e-07 -3.2480519e-08 -1.2225578e-07 -389.12368 0 329900 -389.12368 -389.12368 -4.2320457e-08 -5.2339677e-08 -5.4204325e-09 -6.9201261e-08 -389.12368 0 330000 -389.12368 -389.12368 -3.9594687e-09 -9.5119091e-10 -2.309597e-09 -8.6176181e-09 -389.12368 0 330051 -389.12368 -389.12368 -5.1289924e-09 -1.0968533e-08 1.6821175e-10 -4.5866559e-09 -389.12368 0 Loop time of 0.736775 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 = -389.122911965 -389.123683109 -389.123683109 Force two-norm initial, final = 0.244983 1.47103e-11 Force max component initial, final = 0.168011 1.32297e-11 Final line search alpha, max atom move = 1 1.32297e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63423 | 0.63423 | 0.63423 | 0.0 | 86.08 Neigh | 0.003886 | 0.003886 | 0.003886 | 0.0 | 0.53 Comm | 0.023606 | 0.023606 | 0.023606 | 0.0 | 3.20 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.12 Other | | 0.074 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330051 -389.16706 -389.16706 -68.085049 -126.14339 88.849367 -166.96113 -389.16706 0 330100 -389.16844 -389.16844 -1.0520602 -0.78650941 -0.52368639 -1.8459847 -389.16844 0 330200 -389.16846 -389.16846 -0.24321144 0.021255657 -0.22922709 -0.5216629 -389.16846 0 330300 -389.16846 -389.16846 -0.55325008 -0.47138858 -0.42388402 -0.76447763 -389.16846 0 330400 -389.16846 -389.16846 -0.051254409 -0.23333035 -0.086315923 0.16588305 -389.16846 0 330500 -389.16846 -389.16846 0.00090754179 0.00076146379 0.00087627581 0.0010848858 -389.16846 0 330518 -389.16846 -389.16846 0.0034293137 0.0031384988 0.0039527548 0.0031966873 -389.16846 0 Loop time of 0.381879 on 1 procs for 467 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.167057654 -389.168457309 -389.168457309 Force two-norm initial, final = 0.300133 7.21845e-06 Force max component initial, final = 0.20133 4.76455e-06 Final line search alpha, max atom move = 1 4.76455e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31551 | 0.31551 | 0.31551 | 0.0 | 82.62 Neigh | 0.016673 | 0.016673 | 0.016673 | 0.0 | 4.37 Comm | 0.012683 | 0.012683 | 0.012683 | 0.0 | 3.32 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.11 Other | | 0.03648 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330518 -389.21415 -389.21415 -82.73988 -86.994294 51.921104 -213.14645 -389.21415 0 330600 -389.21559 -389.21559 -2.1577031 -6.7816136 -9.181165 9.4896694 -389.21559 0 330700 -389.21559 -389.21559 -1.6578791 -1.9212658 -1.5613924 -1.4909789 -389.21559 0 330800 -389.21559 -389.21559 -0.043578762 0.16033975 -0.41874289 0.12766686 -389.21559 0 330900 -389.21559 -389.21559 -0.0002938397 -0.0029809791 0.0016904888 0.00040897125 -389.21559 0 331000 -389.21559 -389.21559 -8.991807e-07 1.4401442e-06 7.0654799e-07 -4.8442343e-06 -389.21559 0 331100 -389.21559 -389.21559 -4.457917e-09 1.5639271e-08 1.9108108e-08 -4.812113e-08 -389.21559 0 331200 -389.21559 -389.21559 1.6626915e-08 2.0097477e-08 1.4283647e-08 1.549962e-08 -389.21559 0 331201 -389.21559 -389.21559 -7.6040322e-09 -6.1167166e-09 -8.5680725e-09 -8.1273075e-09 -389.21559 0 Loop time of 0.555568 on 1 procs for 683 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21414939 -389.215591222 -389.215591222 Force two-norm initial, final = 0.308077 2.83075e-11 Force max component initial, final = 0.256984 1.03265e-11 Final line search alpha, max atom move = 1 1.03265e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47035 | 0.47035 | 0.47035 | 0.0 | 84.66 Neigh | 0.011721 | 0.011721 | 0.011721 | 0.0 | 2.11 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 3.25 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.13 Other | | 0.05461 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331201 -389.25968 -389.25968 -92.096156 -49.598608 21.800169 -248.49003 -389.25968 0 331300 -389.261 -389.261 -1.3412048 -1.7182399 -0.33921284 -1.9661615 -389.261 0 331400 -389.261 -389.261 -0.30013938 -0.20307724 -0.36715405 -0.33018685 -389.261 0 331500 -389.26101 -389.26101 -0.33393014 -0.11622284 -0.40390516 -0.48166242 -389.26101 0 331600 -389.26101 -389.26101 -0.0077227827 -0.017386721 -0.0045906517 -0.001190975 -389.26101 0 331700 -389.26101 -389.26101 -2.2626584e-06 1.3636212e-05 -1.3253676e-06 -1.9098819e-05 -389.26101 0 331800 -389.26101 -389.26101 -3.447297e-08 -7.7382318e-08 4.5466698e-07 -4.8070358e-07 -389.26101 0 331900 -389.26101 -389.26101 -1.8849254e-08 -2.320653e-08 -2.0362335e-08 -1.2978897e-08 -389.26101 0 332000 -389.26101 -389.26101 -7.3910931e-10 -5.3209048e-09 2.301398e-10 2.8734371e-09 -389.26101 0 332023 -389.26101 -389.26101 -4.5367111e-09 6.8050112e-10 -8.1113715e-10 -1.3479497e-08 -389.26101 0 Loop time of 0.652748 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.259675238 -389.26100506 -389.26100506 Force two-norm initial, final = 0.32378 1.66329e-11 Force max component initial, final = 0.299547 1.62517e-11 Final line search alpha, max atom move = 1 1.62517e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54298 | 0.54298 | 0.54298 | 0.0 | 83.18 Neigh | 0.024818 | 0.024818 | 0.024818 | 0.0 | 3.80 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 3.24 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.11 Other | | 0.06295 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 68 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332023 -389.29934 -389.29934 -66.905803 32.13957 12.47262 -245.3296 -389.29934 0 332100 -389.30023 -389.30023 -18.329384 -17.734862 -20.040787 -17.212504 -389.30023 0 332200 -389.30027 -389.30027 3.9799593 3.7930865 4.5863336 3.5604578 -389.30027 0 332300 -389.30027 -389.30027 1.7737897 1.8954267 2.4849984 0.94094418 -389.30027 0 332400 -389.30027 -389.30027 0.057065784 0.047204185 0.037867459 0.086125708 -389.30027 0 332500 -389.30027 -389.30027 0.0023432349 0.011511311 -0.007033411 0.0025518047 -389.30027 0 332600 -389.30027 -389.30027 8.5084208e-07 5.7743639e-06 -4.2078252e-06 9.8598756e-07 -389.30027 0 332630 -389.30027 -389.30027 1.4680539e-05 -3.8329203e-06 -3.976154e-05 8.7636078e-05 -389.30027 0 Loop time of 0.551586 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 = -389.299337062 -389.300272555 -389.300272555 Force two-norm initial, final = 0.308374 1.16807e-07 Force max component initial, final = 0.295683 1.05648e-07 Final line search alpha, max atom move = 1 1.05648e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43341 | 0.43341 | 0.43341 | 0.0 | 78.57 Neigh | 0.047761 | 0.047761 | 0.047761 | 0.0 | 8.66 Comm | 0.018442 | 0.018442 | 0.018442 | 0.0 | 3.34 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.11 Other | | 0.05122 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 112 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332630 -389.3276 -389.3276 -26.112493 113.41868 14.449851 -206.20602 -389.3276 0 332700 -389.32802 -389.32802 1.3243015 2.4298041 -0.15067221 1.6937727 -389.32802 0 332800 -389.32803 -389.32803 -0.38292309 -1.6366535 0.85447662 -0.36659244 -389.32803 0 332900 -389.32803 -389.32803 -0.028477005 0.0086305793 -0.045031176 -0.049030418 -389.32803 0 333000 -389.32803 -389.32803 -0.00061239869 -7.0150345e-05 0.0015713503 -0.003338396 -389.32803 0 333100 -389.32803 -389.32803 -1.5386157e-05 9.4479635e-05 -0.00012662805 -1.401006e-05 -389.32803 0 333200 -389.32803 -389.32803 -1.5528297e-08 -1.6523627e-08 9.6117505e-09 -3.9673013e-08 -389.32803 0 333300 -389.32803 -389.32803 -1.0746872e-08 -3.7864729e-09 -1.6927665e-08 -1.1526479e-08 -389.32803 0 333350 -389.32803 -389.32803 -1.2287549e-09 7.2271334e-10 -8.5780578e-10 -3.5511722e-09 -389.32803 0 Loop time of 0.610704 on 1 procs for 720 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 = -389.327595413 -389.328031833 -389.328031833 Force two-norm initial, final = 0.287157 5.57194e-12 Force max component initial, final = 0.248493 4.2806e-12 Final line search alpha, max atom move = 1 4.2806e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51263 | 0.51263 | 0.51263 | 0.0 | 83.94 Neigh | 0.017308 | 0.017308 | 0.017308 | 0.0 | 2.83 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 3.15 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.13 Other | | 0.06058 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333350 -389.33907 -389.33907 -0.84630767 136.98792 22.090957 -161.6178 -389.33907 0 333400 -389.33923 -389.33923 2.558706 5.3970668 4.0041023 -1.7250512 -389.33923 0 333500 -389.33924 -389.33924 -0.1866724 0.67728387 -0.46782536 -0.76947571 -389.33924 0 333600 -389.33924 -389.33924 -0.0030007795 -0.0059407257 0.0007308124 -0.0037924251 -389.33924 0 333700 -389.33924 -389.33924 -0.00035178971 -0.00048529723 -0.00017345478 -0.00039661713 -389.33924 0 333800 -389.33924 -389.33924 -4.4665473e-07 -3.2297294e-07 -4.8773151e-07 -5.2925973e-07 -389.33924 0 333900 -389.33924 -389.33924 -1.2655474e-08 -2.1288183e-08 -6.1179137e-09 -1.0560326e-08 -389.33924 0 333905 -389.33924 -389.33924 7.9193496e-09 1.2989001e-08 5.1424815e-09 5.6265668e-09 -389.33924 0 Loop time of 0.473598 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339071926 -389.339242588 -389.339242588 Force two-norm initial, final = 0.257309 2.52964e-11 Force max component initial, final = 0.194747 1.56477e-11 Final line search alpha, max atom move = 1 1.56477e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39692 | 0.39692 | 0.39692 | 0.0 | 83.81 Neigh | 0.013227 | 0.013227 | 0.013227 | 0.0 | 2.79 Comm | 0.01532 | 0.01532 | 0.01532 | 0.0 | 3.23 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.12 Other | | 0.04747 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333905 -389.3309 -389.3309 -14.350782 86.329896 4.7953251 -134.17757 -389.3309 0 334000 -389.33104 -389.33104 -0.14321497 1.8275432 -1.6969929 -0.56019516 -389.33104 0 334100 -389.33104 -389.33104 -0.64609793 -0.50398065 -0.77011965 -0.6641935 -389.33104 0 334200 -389.33104 -389.33104 0.038904735 -0.029571003 0.21175375 -0.065468543 -389.33104 0 334300 -389.33104 -389.33104 0.00035713289 -0.034300093 0.0069767373 0.028394755 -389.33104 0 334400 -389.33104 -389.33104 0.00040580287 0.00039296388 0.00034880124 0.00047564349 -389.33104 0 334500 -389.33104 -389.33104 -3.5580896e-06 -3.6825248e-06 -3.4808705e-06 -3.5108734e-06 -389.33104 0 334600 -389.33104 -389.33104 -2.3079856e-08 -2.6383565e-07 3.2610644e-08 1.6198543e-07 -389.33104 0 334648 -389.33104 -389.33104 -4.406426e-09 4.98272e-09 -3.6878523e-09 -1.4514146e-08 -389.33104 0 Loop time of 0.633948 on 1 procs for 743 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 = -389.330896897 -389.331037543 -389.331037543 Force two-norm initial, final = 0.195347 2.1425e-11 Force max component initial, final = 0.16168 1.74923e-11 Final line search alpha, max atom move = 1 1.74923e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53945 | 0.53945 | 0.53945 | 0.0 | 85.09 Neigh | 0.0080662 | 0.0080662 | 0.0080662 | 0.0 | 1.27 Comm | 0.019893 | 0.019893 | 0.019893 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.13 Other | | 0.0656 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334648 -389.30171 -389.30171 -3.2838103 33.784944 -19.651435 -23.98494 -389.30171 0 334700 -389.30212 -389.30212 -0.057432227 -0.12384364 0.092494484 -0.14094752 -389.30212 0 334800 -389.30212 -389.30212 0.0013591935 0.0016321615 0.00037806327 0.0020673558 -389.30212 0 334851 -389.30212 -389.30212 -3.9311754e-05 -0.00071454553 0.00014421395 0.00045239631 -389.30212 0 Loop time of 0.16187 on 1 procs for 203 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301713623 -389.302120331 -389.302120331 Force two-norm initial, final = 0.0987021 1.12074e-06 Force max component initial, final = 0.0407089 8.60948e-07 Final line search alpha, max atom move = 1 8.60948e-07 Iterations, force evaluations = 203 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13901 | 0.13901 | 0.13901 | 0.0 | 85.88 Neigh | 0.001698 | 0.001698 | 0.001698 | 0.0 | 1.05 Comm | 0.0050066 | 0.0050066 | 0.0050066 | 0.0 | 3.09 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.11 Other | | 0.01593 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 334851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334851 -389.25147 -389.25147 10.47538 -23.817208 -34.968694 90.212042 -389.25147 0 334900 -389.25251 -389.25251 5.6197962 4.418411 8.555995 3.8849826 -389.25251 0 335000 -389.25252 -389.25252 1.0896314 1.6167842 1.5753578 0.07675235 -389.25252 0 335100 -389.25252 -389.25252 0.61920628 1.5349952 0.79082512 -0.46820149 -389.25252 0 335200 -389.25252 -389.25252 0.060561 -0.07848105 0.23527062 0.024893429 -389.25252 0 335300 -389.25252 -389.25252 0.088851131 0.1061953 0.09404358 0.066314513 -389.25252 0 335400 -389.25252 -389.25252 0.003405654 -0.0051607015 0.0046452619 0.010732402 -389.25252 0 Loop time of 0.446081 on 1 procs for 549 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.251469025 -389.252517566 -389.252517566 Force two-norm initial, final = 0.176519 1.57731e-05 Force max component initial, final = 0.1087 1.2931e-05 Final line search alpha, max atom move = 1 1.2931e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37782 | 0.37782 | 0.37782 | 0.0 | 84.70 Neigh | 0.0093911 | 0.0093911 | 0.0093911 | 0.0 | 2.11 Comm | 0.013994 | 0.013994 | 0.013994 | 0.0 | 3.14 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.12 Other | | 0.04422 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335400 -389.18259 -389.18259 10.491885 -90.383244 -49.364342 171.22324 -389.18259 0 335500 -389.18431 -389.18431 0.089860189 -0.011934916 0.072951807 0.20856368 -389.18431 0 335600 -389.18431 -389.18431 -0.030151887 0.021556588 -0.13707493 0.025062679 -389.18431 0 335700 -389.18431 -389.18431 0.0016477163 0.0026623731 0.0013467017 0.00093407415 -389.18431 0 335800 -389.18431 -389.18431 1.6769664e-06 -0.00013171508 -0.00016173074 0.00029847671 -389.18431 0 335806 -389.18431 -389.18431 3.732475e-05 3.0294896e-05 2.8587206e-05 5.3092149e-05 -389.18431 0 Loop time of 0.34243 on 1 procs for 406 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 = -389.182586997 -389.184313109 -389.184313109 Force two-norm initial, final = 0.291797 8.73037e-08 Force max component initial, final = 0.206318 6.39632e-08 Final line search alpha, max atom move = 1 6.39632e-08 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29038 | 0.29038 | 0.29038 | 0.0 | 84.80 Neigh | 0.0057275 | 0.0057275 | 0.0057275 | 0.0 | 1.67 Comm | 0.010782 | 0.010782 | 0.010782 | 0.0 | 3.15 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.12 Other | | 0.03506 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335806 -389.09913 -389.09913 6.072326 -149.94111 -67.390327 235.54841 -389.09913 0 335900 -389.10154 -389.10154 -0.6551323 -1.8363983 -0.17845983 0.049461249 -389.10154 0 336000 -389.10154 -389.10154 -0.72408159 -1.363442 0.56558528 -1.3743881 -389.10154 0 336100 -389.10154 -389.10154 -0.30772033 -0.67254534 0.34069147 -0.5913071 -389.10154 0 336200 -389.10154 -389.10154 -0.0047573242 -0.066111755 0.096463073 -0.044623291 -389.10154 0 336300 -389.10154 -389.10154 0.0017053584 -0.0025344316 0.012954793 -0.0053042857 -389.10154 0 336400 -389.10154 -389.10154 -5.5038782e-07 0.00015244283 -0.0003687476 0.00021465361 -389.10154 0 336500 -389.10154 -389.10154 -2.1193439e-06 -3.5682132e-06 2.1703029e-06 -4.9601213e-06 -389.10154 0 336593 -389.10154 -389.10154 1.5696023e-08 2.1689147e-08 8.556104e-09 1.6842819e-08 -389.10154 0 Loop time of 0.581797 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099127302 -389.101540503 -389.101540503 Force two-norm initial, final = 0.396173 3.54799e-11 Force max component initial, final = 0.283831 2.61417e-11 Final line search alpha, max atom move = 1 2.61417e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49608 | 0.49608 | 0.49608 | 0.0 | 85.27 Neigh | 0.010367 | 0.010367 | 0.010367 | 0.0 | 1.78 Comm | 0.018335 | 0.018335 | 0.018335 | 0.0 | 3.15 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.12 Other | | 0.05618 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 336593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336593 -389.00752 -389.00752 42.364137 -144.08468 -62.739747 333.91684 -389.00752 0 336600 -389.0104 -389.0104 47.107451 61.892012 -43.968631 123.39897 -389.0104 0 336700 -389.01095 -389.01095 0.85009015 -2.9496118 -0.85662513 6.3565074 -389.01095 0 336800 -389.01096 -389.01096 0.16417458 -0.024680023 0.57959804 -0.062394272 -389.01096 0 336900 -389.01096 -389.01096 0.12456143 0.18462652 0.38466375 -0.19560599 -389.01096 0 337000 -389.01096 -389.01096 -0.0017711147 0.0084530336 -0.016856286 0.0030899087 -389.01096 0 337100 -389.01096 -389.01096 -6.5721243e-06 7.9428364e-05 3.1763434e-05 -0.00013090817 -389.01096 0 337200 -389.01096 -389.01096 -5.1142671e-09 2.5366977e-08 5.6669164e-08 -9.7378943e-08 -389.01096 0 337300 -389.01096 -389.01096 -1.0381374e-07 -1.0524228e-07 -1.2515089e-07 -8.1048038e-08 -389.01096 0 337370 -389.01096 -389.01096 -2.6782268e-09 1.461011e-09 -5.5363678e-09 -3.9593237e-09 -389.01096 0 Loop time of 0.62363 on 1 procs for 777 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007520399 -389.010956853 -389.010956853 Force two-norm initial, final = 0.496548 1.09983e-11 Force max component initial, final = 0.402371 6.6722e-12 Final line search alpha, max atom move = 1 6.6722e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52645 | 0.52645 | 0.52645 | 0.0 | 84.42 Neigh | 0.017064 | 0.017064 | 0.017064 | 0.0 | 2.74 Comm | 0.019483 | 0.019483 | 0.019483 | 0.0 | 3.12 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.12 Other | | 0.05973 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337370 -388.91799 -388.91799 131.51864 -40.076161 -28.139123 462.77121 -388.91799 0 337400 -388.92256 -388.92256 2.9440134 25.446749 -7.0933533 -9.521355 -388.92256 0 337500 -388.92276 -388.92276 3.0552166 2.783577 4.5696338 1.8124389 -388.92276 0 337600 -388.92276 -388.92276 -0.09530428 -0.5713746 -0.0060667929 0.29152856 -388.92276 0 337700 -388.92276 -388.92276 -0.0035510384 -0.0083945873 0.0098604551 -0.012118983 -388.92276 0 337800 -388.92276 -388.92276 -8.3498141e-05 -6.8248683e-05 -0.00010160755 -8.0638188e-05 -388.92276 0 337900 -388.92276 -388.92276 6.8239836e-08 5.667907e-08 8.4171761e-08 6.3868678e-08 -388.92276 0 337913 -388.92276 -388.92276 1.3477674e-08 -2.9972157e-08 2.8517615e-07 -2.1477097e-07 -388.92276 0 Loop time of 0.476366 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91798864 -388.922762221 -388.922762221 Force two-norm initial, final = 0.610878 4.42414e-10 Force max component initial, final = 0.5577 3.43801e-10 Final line search alpha, max atom move = 1 3.43801e-10 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38316 | 0.38316 | 0.38316 | 0.0 | 80.43 Neigh | 0.031797 | 0.031797 | 0.031797 | 0.0 | 6.67 Comm | 0.015708 | 0.015708 | 0.015708 | 0.0 | 3.30 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.11 Other | | 0.04502 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337913 -388.84112 -388.84112 215.75528 121.15834 -4.9958248 531.10333 -388.84112 0 338000 -388.84628 -388.84628 -5.6328201 8.4175701 -19.760677 -5.5553533 -388.84628 0 338100 -388.84636 -388.84636 3.2715513 4.1548934 1.1587438 4.5010168 -388.84636 0 338200 -388.84636 -388.84636 -0.073649981 -0.10221356 -0.029000893 -0.089735493 -388.84636 0 338300 -388.84636 -388.84636 -3.6150477e-05 -0.00019345173 -0.0022464748 0.0023314751 -388.84636 0 338400 -388.84636 -388.84636 -9.280311e-06 -1.7813906e-05 -4.6831816e-06 -5.3438454e-06 -388.84636 0 338500 -388.84636 -388.84636 7.0580059e-09 6.0640252e-10 1.5104048e-09 1.905721e-08 -388.84636 0 338528 -388.84636 -388.84636 8.2708651e-10 2.258571e-11 -1.0384795e-09 3.4971534e-09 -388.84636 0 Loop time of 0.515276 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.841117115 -388.846359551 -388.846359551 Force two-norm initial, final = 0.696858 1.98138e-11 Force max component initial, final = 0.640242 4.21535e-12 Final line search alpha, max atom move = 1 4.21535e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4165 | 0.4165 | 0.4165 | 0.0 | 80.83 Neigh | 0.033868 | 0.033868 | 0.033868 | 0.0 | 6.57 Comm | 0.016766 | 0.016766 | 0.016766 | 0.0 | 3.25 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.11 Other | | 0.04745 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 80 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338528 -388.7809 -388.7809 251.05104 257.94655 -18.114064 513.32065 -388.7809 0 338600 -388.78549 -388.78549 -5.6118604 -96.960594 23.685916 56.439096 -388.78549 0 338700 -388.78567 -388.78567 -3.6078865 7.0779617 -4.1848979 -13.716723 -388.78567 0 338800 -388.78567 -388.78567 0.58215718 1.2109275 0.45448846 0.081055611 -388.78567 0 338900 -388.78568 -388.78568 0.054544737 0.27147423 -0.0004070731 -0.10743295 -388.78568 0 339000 -388.78568 -388.78568 0.010378547 0.024616846 0.011709995 -0.0051911999 -388.78568 0 339100 -388.78568 -388.78568 0.0011468597 -0.0050887153 0.012747308 -0.0042180139 -388.78568 0 339200 -388.78568 -388.78568 0.002229895 0.0027179967 0.0023854599 0.0015862283 -388.78568 0 339300 -388.78568 -388.78568 1.7054643e-07 2.6188157e-06 -1.0215998e-06 -1.0855766e-06 -388.78568 0 339371 -388.78568 -388.78568 -4.0624386e-08 -1.5639052e-07 -6.9021107e-08 1.0353847e-07 -388.78568 0 Loop time of 0.717124 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.780902595 -388.785676083 -388.785676083 Force two-norm initial, final = 0.722294 2.47515e-10 Force max component initial, final = 0.61911 1.88694e-10 Final line search alpha, max atom move = 1 1.88694e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56725 | 0.56725 | 0.56725 | 0.0 | 79.10 Neigh | 0.060462 | 0.060462 | 0.060462 | 0.0 | 8.43 Comm | 0.02386 | 0.02386 | 0.02386 | 0.0 | 3.33 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.06459 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 136 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339371 -388.73546 -388.73546 198.01962 239.05155 -52.458433 407.46573 -388.73546 0 339400 -388.73844 -388.73844 -12.756722 13.022021 16.46277 -67.754958 -388.73844 0 339500 -388.73879 -388.73879 1.6352073 5.647141 0.61914364 -1.3606629 -388.73879 0 339600 -388.73879 -388.73879 2.0843405 -1.101559 8.8255766 -1.4709962 -388.73879 0 339700 -388.7388 -388.7388 0.49776986 0.23244482 0.69823335 0.5626314 -388.7388 0 339800 -388.7388 -388.7388 -0.12474028 -0.73888686 0.33036188 0.034304132 -388.7388 0 339900 -388.7388 -388.7388 -0.030574297 0.10381488 -0.20440065 0.0088628793 -388.7388 0 340000 -388.7388 -388.7388 -0.0017214523 -0.0070531134 0.0011039252 0.00078483137 -388.7388 0 340100 -388.7388 -388.7388 0.0035288451 0.0034483841 0.0031588374 0.0039793139 -388.7388 0 340200 -388.7388 -388.7388 2.2703417e-07 1.0406568e-06 1.8176227e-06 -2.177177e-06 -388.7388 0 340300 -388.7388 -388.7388 -4.816261e-09 -1.1247697e-08 -2.3797234e-09 -8.2136224e-10 -388.7388 0 340400 -388.7388 -388.7388 -2.6643825e-09 -5.0648971e-09 -1.6328345e-09 -1.2954157e-09 -388.7388 0 340470 -388.7388 -388.7388 -1.544621e-11 1.1068998e-09 -1.019118e-09 -1.3412048e-10 -388.7388 0 Loop time of 0.891191 on 1 procs for 1099 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 = -388.735457392 -388.738796455 -388.738796455 Force two-norm initial, final = 0.593678 2.72763e-12 Force max component initial, final = 0.491732 1.33628e-12 Final line search alpha, max atom move = 1 1.33628e-12 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73778 | 0.73778 | 0.73778 | 0.0 | 82.79 Neigh | 0.039153 | 0.039153 | 0.039153 | 0.0 | 4.39 Comm | 0.028683 | 0.028683 | 0.028683 | 0.0 | 3.22 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.03 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.12 Other | | 0.08428 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340470 -388.70092 -388.70092 119.21578 137.57096 -80.498761 300.57513 -388.70092 0 340500 -388.70259 -388.70259 28.740767 -9.2672912 78.987597 16.501995 -388.70259 0 340600 -388.70295 -388.70295 -0.017165002 -0.75214103 -1.5347124 2.2353584 -388.70295 0 340700 -388.70295 -388.70295 -0.02060226 0.0063745285 -0.028649941 -0.039531369 -388.70295 0 340800 -388.70295 -388.70295 -0.010195303 -0.15120196 0.083932977 0.036683077 -388.70295 0 340900 -388.70295 -388.70295 2.5762053e-05 -0.00014730859 0.00016952545 5.5069292e-05 -388.70295 0 340949 -388.70295 -388.70295 -4.2689784e-05 -3.1804202e-05 -4.5598805e-05 -5.0666347e-05 -388.70295 0 Loop time of 0.389816 on 1 procs for 479 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 = -388.700924531 -388.702948512 -388.702948512 Force two-norm initial, final = 0.423971 9.49899e-08 Force max component initial, final = 0.362936 6.11688e-08 Final line search alpha, max atom move = 1 6.11688e-08 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31538 | 0.31538 | 0.31538 | 0.0 | 80.90 Neigh | 0.025751 | 0.025751 | 0.025751 | 0.0 | 6.61 Comm | 0.012706 | 0.012706 | 0.012706 | 0.0 | 3.26 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.11 Other | | 0.03545 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340949 -388.67808 -388.67808 71.027857 65.886231 -69.079641 216.27698 -388.67808 0 341000 -388.67924 -388.67924 4.2723494 9.2591038 -1.3572641 4.9152085 -388.67924 0 341100 -388.67933 -388.67933 0.53712161 0.74190622 0.35114142 0.51831719 -388.67933 0 341200 -388.67933 -388.67933 0.24610766 -0.14005282 0.57513551 0.3032403 -388.67933 0 341300 -388.67933 -388.67933 0.059919196 0.047412417 0.075256262 0.057088909 -388.67933 0 341400 -388.67933 -388.67933 0.0014400345 0.0012695332 0.0016039786 0.0014465918 -388.67933 0 341500 -388.67933 -388.67933 3.2790566e-05 2.2769116e-05 -7.8453092e-05 0.00015405568 -388.67933 0 341573 -388.67933 -388.67933 -1.1161234e-07 -1.285294e-06 -2.7103201e-08 9.7756013e-07 -388.67933 0 Loop time of 0.529137 on 1 procs for 624 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678080766 -388.679333645 -388.679333645 Force two-norm initial, final = 0.294422 2.36335e-09 Force max component initial, final = 0.261265 1.55311e-09 Final line search alpha, max atom move = 1 1.55311e-09 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44817 | 0.44817 | 0.44817 | 0.0 | 84.70 Neigh | 0.010316 | 0.010316 | 0.010316 | 0.0 | 1.95 Comm | 0.016654 | 0.016654 | 0.016654 | 0.0 | 3.15 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.13 Other | | 0.05319 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341573 -388.67155 -388.67155 44.227621 52.23693 -35.129579 115.57551 -388.67155 0 341600 -388.67184 -388.67184 -1.3927295 -2.3552259 1.621375 -3.4443375 -388.67184 0 341700 -388.67191 -388.67191 -5.7697857 -5.4179625 -5.7171252 -6.1742692 -388.67191 0 341800 -388.67191 -388.67191 0.46328246 0.4401239 0.52087564 0.42884785 -388.67191 0 341900 -388.67191 -388.67191 7.2778385e-05 0.0017971703 -0.00082791389 -0.0007509213 -388.67191 0 342000 -388.67191 -388.67191 1.4779373e-05 1.8078277e-05 1.2358155e-05 1.3901689e-05 -388.67191 0 342100 -388.67191 -388.67191 -2.9897227e-10 -6.1152448e-09 1.356416e-09 3.8619119e-09 -388.67191 0 342200 -388.67191 -388.67191 3.1276726e-09 1.7646531e-09 2.7139916e-09 4.9043732e-09 -388.67191 0 342277 -388.67191 -388.67191 9.2367337e-10 2.9482988e-09 -1.3785285e-10 -3.9425892e-11 -388.67191 0 Loop time of 0.566746 on 1 procs for 704 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 = -388.671546208 -388.671910539 -388.671910539 Force two-norm initial, final = 0.163029 3.72332e-12 Force max component initial, final = 0.139671 3.5635e-12 Final line search alpha, max atom move = 1 3.5635e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46504 | 0.46504 | 0.46504 | 0.0 | 82.06 Neigh | 0.026986 | 0.026986 | 0.026986 | 0.0 | 4.76 Comm | 0.018676 | 0.018676 | 0.018676 | 0.0 | 3.30 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.11 Other | | 0.05522 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342277 -388.68065 -388.68065 -0.72095628 19.659253 -6.2488142 -15.573307 -388.68065 0 342300 -388.68067 -388.68067 10.659985 12.848798 12.01853 7.1126272 -388.68067 0 342400 -388.68067 -388.68067 -0.21018531 -0.31462593 -0.28709954 -0.028830457 -388.68067 0 342500 -388.68067 -388.68067 -0.13277053 -0.15939725 -0.21724697 -0.021667369 -388.68067 0 342600 -388.68067 -388.68067 -0.06751666 -0.080878725 -0.085672163 -0.035999091 -388.68067 0 342700 -388.68067 -388.68067 -0.00041611959 -0.00042987144 -0.00040323967 -0.00041524765 -388.68067 0 342800 -388.68067 -388.68067 -1.389774e-07 -3.0529223e-07 1.2945685e-07 -2.4109681e-07 -388.68067 0 342900 -388.68067 -388.68067 -3.7899948e-09 -1.3184417e-08 4.402234e-09 -2.5878012e-09 -388.68067 0 342909 -388.68067 -388.68067 5.1652229e-09 8.7023512e-09 6.4365426e-09 3.5677498e-10 -388.68067 0 Loop time of 0.463975 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 = -388.680646935 -388.680670831 -388.680670831 Force two-norm initial, final = 0.0337065 1.70286e-11 Force max component initial, final = 0.0237633 1.05184e-11 Final line search alpha, max atom move = 1 1.05184e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39312 | 0.39312 | 0.39312 | 0.0 | 84.73 Neigh | 0.010912 | 0.010912 | 0.010912 | 0.0 | 2.35 Comm | 0.015502 | 0.015502 | 0.015502 | 0.0 | 3.34 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.11 Other | | 0.04377 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 28 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342909 -388.70333 -388.70333 -41.780192 -32.123537 22.459831 -115.67687 -388.70333 0 343000 -388.70385 -388.70385 -2.4793367 8.617175 -4.7442801 -11.310905 -388.70385 0 343100 -388.70387 -388.70387 0.28036158 0.025234687 -2.5737202 3.3895703 -388.70387 0 343200 -388.70387 -388.70387 0.98664937 1.6405268 1.397296 -0.077874677 -388.70387 0 343300 -388.70387 -388.70387 -0.0179468 -0.043091896 0.009108613 -0.019857117 -388.70387 0 343400 -388.70387 -388.70387 -0.012170829 -0.015355633 -0.010126598 -0.011030256 -388.70387 0 343500 -388.70387 -388.70387 -1.2546981e-05 -6.7342372e-06 -2.8103722e-05 -2.8029837e-06 -388.70387 0 343600 -388.70387 -388.70387 -6.4689076e-08 -4.3446791e-07 1.2009016e-07 1.2031052e-07 -388.70387 0 343700 -388.70387 -388.70387 -4.6401464e-08 -2.5506783e-08 -5.8165156e-08 -5.5532454e-08 -388.70387 0 343755 -388.70387 -388.70387 2.8102683e-09 2.4612435e-08 -7.2929471e-09 -8.8886827e-09 -388.70387 0 Loop time of 0.675572 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703333402 -388.703872471 -388.703872471 Force two-norm initial, final = 0.158442 3.32198e-11 Force max component initial, final = 0.13982 2.97448e-11 Final line search alpha, max atom move = 1 2.97448e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52093 | 0.52093 | 0.52093 | 0.0 | 77.11 Neigh | 0.071078 | 0.071078 | 0.071078 | 0.0 | 10.52 Comm | 0.024147 | 0.024147 | 0.024147 | 0.0 | 3.57 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.11 Other | | 0.05852 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 182 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 : 343755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343755 -388.73576 -388.73576 -62.115381 -86.716877 54.666585 -154.29585 -388.73576 0 343800 -388.73661 -388.73661 -0.52975303 1.5679716 -3.0971992 -0.060031462 -388.73661 0 343900 -388.73664 -388.73664 -0.11827522 -2.1051952 2.7640368 -1.0136673 -388.73664 0 344000 -388.73664 -388.73664 -0.028878027 0.40588386 -0.019891081 -0.47262686 -388.73664 0 344100 -388.73664 -388.73664 -0.00040087299 -0.00070785759 -0.00025903415 -0.00023572723 -388.73664 0 344200 -388.73664 -388.73664 1.6358791e-07 1.7291097e-07 2.1432528e-06 -1.8254e-06 -388.73664 0 344300 -388.73664 -388.73664 3.777877e-09 3.1395138e-09 5.2908823e-09 2.903235e-09 -388.73664 0 344400 -388.73664 -388.73664 5.7703701e-10 1.0277126e-09 7.0139417e-10 2.0042787e-12 -388.73664 0 344401 -388.73664 -388.73664 -3.828694e-10 -1.2674349e-09 -6.7951365e-10 7.9834039e-10 -388.73664 0 Loop time of 0.501469 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.735761595 -388.736642534 -388.736642534 Force two-norm initial, final = 0.23841 2.55944e-12 Force max component initial, final = 0.186465 1.53152e-12 Final line search alpha, max atom move = 1 1.53152e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41828 | 0.41828 | 0.41828 | 0.0 | 83.41 Neigh | 0.017258 | 0.017258 | 0.017258 | 0.0 | 3.44 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 3.38 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.12 Other | | 0.04826 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344401 -388.77297 -388.77297 -132.5286 -187.26756 51.042716 -261.36096 -388.77297 0 344500 -388.77474 -388.77474 12.047662 8.9121357 2.6695401 24.561309 -388.77474 0 344600 -388.77477 -388.77477 -1.3756735 -5.9318041 -5.622352 7.4271355 -388.77477 0 344700 -388.77478 -388.77478 -3.1558154 -3.2911361 -3.3990349 -2.7772753 -388.77478 0 344800 -388.77478 -388.77478 -0.024726392 0.63803823 -0.14198498 -0.57023243 -388.77478 0 344900 -388.77478 -388.77478 0.021791398 0.024144901 0.021928935 0.019300358 -388.77478 0 344927 -388.77478 -388.77478 0.0011006423 0.0011012673 5.5323748e-05 0.002145336 -388.77478 0 Loop time of 0.511747 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772974361 -388.774782907 -388.774782907 Force two-norm initial, final = 0.409407 4.48459e-06 Force max component initial, final = 0.31579 2.59214e-06 Final line search alpha, max atom move = 1 2.59214e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33204 | 0.33204 | 0.33204 | 0.0 | 64.88 Neigh | 0.1204 | 0.1204 | 0.1204 | 0.0 | 23.53 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 4.03 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.10 Other | | 0.03805 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 297 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344927 -388.81772 -388.81772 -211.70204 -241.10304 19.7684 -413.77149 -388.81772 0 345000 -388.82099 -388.82099 -48.945076 -56.450924 -45.171439 -45.212865 -388.82099 0 345100 -388.82118 -388.82118 13.545628 6.0946676 1.2064411 33.335775 -388.82118 0 345200 -388.82121 -388.82121 5.9523013 6.0608912 6.0739984 5.7220145 -388.82121 0 345300 -388.82122 -388.82122 -0.44019443 -0.66307965 -0.27254119 -0.38496244 -388.82122 0 345400 -388.82122 -388.82122 0.70922856 0.91489225 0.59111922 0.62167421 -388.82122 0 345500 -388.82122 -388.82122 0.94112096 0.74832346 0.98071268 1.0943267 -388.82122 0 345600 -388.82122 -388.82122 0.022863909 0.024789993 -0.0084389295 0.052240665 -388.82122 0 345700 -388.82122 -388.82122 0.00014935207 0.0020630963 -0.00053512666 -0.0010799134 -388.82122 0 345800 -388.82122 -388.82122 -3.8041178e-06 -2.9993953e-06 1.6762076e-06 -1.0089166e-05 -388.82122 0 345900 -388.82122 -388.82122 -2.7819135e-08 -2.4283114e-08 2.2085158e-08 -8.125945e-08 -388.82122 0 346000 -388.82122 -388.82122 9.9755765e-09 2.6911822e-08 9.9213309e-09 -6.9064229e-09 -388.82122 0 346099 -388.82122 -388.82122 -2.6762472e-09 -3.0005746e-09 -3.2478817e-09 -1.7802854e-09 -388.82122 0 Loop time of 0.991339 on 1 procs for 1172 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.817718856 -388.821216304 -388.821216304 Force two-norm initial, final = 0.597394 6.79048e-12 Force max component initial, final = 0.499776 3.91998e-12 Final line search alpha, max atom move = 1 3.91998e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73903 | 0.73903 | 0.73903 | 0.0 | 74.55 Neigh | 0.131 | 0.131 | 0.131 | 0.0 | 13.21 Comm | 0.036547 | 0.036547 | 0.036547 | 0.0 | 3.69 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.10 Other | | 0.0835 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 323 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346099 -388.87738 -388.87738 -272.60514 -228.49865 -14.386292 -574.93047 -388.87738 0 346100 -388.87755 -388.87755 143.52582 170.29979 301.29368 -41.016015 -388.87755 0 346200 -388.88306 -388.88306 19.667917 19.741299 18.590312 20.67214 -388.88306 0 346300 -388.88311 -388.88311 0.87256214 0.95843681 0.88567684 0.77357277 -388.88311 0 346400 -388.88311 -388.88311 0.12781928 0.21571254 0.10766633 0.060078959 -388.88311 0 346500 -388.88311 -388.88311 -0.019864121 -0.35749113 0.3370266 -0.039127831 -388.88311 0 346600 -388.88311 -388.88311 -0.0012011098 0.002521691 -0.0033609125 -0.002764108 -388.88311 0 346700 -388.88311 -388.88311 -2.6252617e-05 -2.9977951e-05 -2.3398145e-05 -2.5381753e-05 -388.88311 0 346800 -388.88311 -388.88311 -1.8515443e-06 -8.348044e-07 -2.3105817e-06 -2.4092467e-06 -388.88311 0 346900 -388.88311 -388.88311 -8.2814001e-10 -6.3506768e-09 1.2111801e-08 -8.245544e-09 -388.88311 0 346939 -388.88311 -388.88311 3.1431198e-09 1.7782511e-09 9.7136517e-09 -2.0625435e-09 -388.88311 0 Loop time of 0.648166 on 1 procs for 840 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 = -388.877381134 -388.883108161 -388.883108161 Force two-norm initial, final = 0.770177 1.2452e-11 Force max component initial, final = 0.694077 1.17163e-11 Final line search alpha, max atom move = 1 1.17163e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5196 | 0.5196 | 0.5196 | 0.0 | 80.16 Neigh | 0.047231 | 0.047231 | 0.047231 | 0.0 | 7.29 Comm | 0.022628 | 0.022628 | 0.022628 | 0.0 | 3.49 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.11 Other | | 0.05786 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346939 -388.95611 -388.95611 -268.74345 -126.27881 -23.982826 -655.96869 -388.95611 0 347000 -388.96286 -388.96286 4.7502633 -2.4431315 -6.5735625 23.267484 -388.96286 0 347100 -388.96295 -388.96295 -0.23459381 -0.93977034 -0.18370253 0.41969144 -388.96295 0 347200 -388.96295 -388.96295 1.0920708 1.9169092 0.68581224 0.67349092 -388.96295 0 347300 -388.96295 -388.96295 -0.079146647 -0.051690103 -0.084429299 -0.10132054 -388.96295 0 347400 -388.96295 -388.96295 0.0051067154 0.0096889243 -0.00035279345 0.0059840154 -388.96295 0 347500 -388.96295 -388.96295 0.00075170387 0.0006528623 0.00080226703 0.00079998228 -388.96295 0 347600 -388.96295 -388.96295 7.70363e-06 6.0640152e-06 1.3350964e-05 3.695911e-06 -388.96295 0 347700 -388.96295 -388.96295 2.2165731e-08 -4.5367523e-09 8.9693573e-08 -1.8659628e-08 -388.96295 0 347734 -388.96295 -388.96295 6.6423857e-09 6.2434813e-09 5.98168e-09 7.7019958e-09 -388.96295 0 Loop time of 0.633348 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956109163 -388.962952511 -388.962952511 Force two-norm initial, final = 0.835508 1.5122e-11 Force max component initial, final = 0.791407 9.29419e-12 Final line search alpha, max atom move = 1 9.29419e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51558 | 0.51558 | 0.51558 | 0.0 | 81.41 Neigh | 0.035818 | 0.035818 | 0.035818 | 0.0 | 5.66 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 3.43 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.11 Other | | 0.05934 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 93 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347734 -389.04978 -389.04978 -217.0124 -13.022489 6.073528 -644.08823 -389.04978 0 347800 -389.05591 -389.05591 -22.319367 -55.036198 -9.4876151 -2.4342891 -389.05591 0 347900 -389.05601 -389.05601 0.55289952 -0.034276802 1.5022013 0.19077409 -389.05601 0 348000 -389.05601 -389.05601 0.82310627 1.2454084 0.31730394 0.90660648 -389.05601 0 348100 -389.05601 -389.05601 -1.3547443 -1.9752824 -0.9817941 -1.1071563 -389.05601 0 348200 -389.05601 -389.05601 -0.00037314189 -0.0016445937 -0.0015514395 0.0020766076 -389.05601 0 348300 -389.05601 -389.05601 -0.0011253871 -0.00015079802 -0.00079333405 -0.0024320294 -389.05601 0 348400 -389.05601 -389.05601 -1.031353e-05 -2.9592261e-06 2.0530576e-05 -4.8511939e-05 -389.05601 0 348500 -389.05601 -389.05601 -2.1757209e-08 -3.2200893e-08 -1.5686723e-08 -1.738401e-08 -389.05601 0 348600 -389.05601 -389.05601 2.7811459e-09 5.361365e-09 -1.1446658e-09 4.1267384e-09 -389.05601 0 348672 -389.05601 -389.05601 1.0902262e-09 8.6283282e-10 -9.2285273e-10 3.3306985e-09 -389.05601 0 Loop time of 0.752764 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049780455 -389.05600633 -389.05600633 Force two-norm initial, final = 0.810345 6.23959e-12 Force max component initial, final = 0.77663 4.01745e-12 Final line search alpha, max atom move = 1 4.01745e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62548 | 0.62548 | 0.62548 | 0.0 | 83.09 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 3.44 Comm | 0.024793 | 0.024793 | 0.024793 | 0.0 | 3.29 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.12 Other | | 0.07549 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348672 -389.14697 -389.14697 -159.16944 61.072656 29.4185 -567.99949 -389.14697 0 348700 -389.15135 -389.15135 -4.3041776 -4.0311244 -8.0446062 -0.83680225 -389.15135 0 348800 -389.1516 -389.1516 0.90418299 2.3522393 -8.4689447 8.8292544 -389.1516 0 348900 -389.15163 -389.15163 -3.3998685 -9.9393954 2.0587191 -2.3189293 -389.15163 0 349000 -389.15163 -389.15163 0.048672653 -0.020781476 -0.076402788 0.24320222 -389.15163 0 349100 -389.15163 -389.15163 0.067199405 0.091330589 0.027540329 0.082727299 -389.15163 0 349164 -389.15163 -389.15163 -0.0001191027 -0.00010620182 -0.00027795858 2.6852306e-05 -389.15163 0 Loop time of 0.409602 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.146967721 -389.151629056 -389.151629056 Force two-norm initial, final = 0.721386 6.26767e-07 Force max component initial, final = 0.684621 3.34908e-07 Final line search alpha, max atom move = 1 3.34908e-07 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31266 | 0.31266 | 0.31266 | 0.0 | 76.33 Neigh | 0.045975 | 0.045975 | 0.045975 | 0.0 | 11.22 Comm | 0.014403 | 0.014403 | 0.014403 | 0.0 | 3.52 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.11 Other | | 0.03604 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 116 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349164 -389.23672 -389.23672 -158.5278 46.060393 10.025491 -531.66928 -389.23672 0 349200 -389.24044 -389.24044 4.5371394 0.4143406 -3.819137 17.016215 -389.24044 0 349300 -389.24056 -389.24056 -10.390262 -11.879517 -18.940135 -0.35113529 -389.24056 0 349400 -389.24057 -389.24057 -0.24879551 0.45737647 -0.33652158 -0.86724143 -389.24057 0 349500 -389.24057 -389.24057 -0.40035332 -0.54886101 -0.38669237 -0.26550659 -389.24057 0 349600 -389.24057 -389.24057 -0.0016961785 -0.0058824546 0.0011448064 -0.00035088742 -389.24057 0 349669 -389.24057 -389.24057 0.00022612651 0.00021877967 0.00023097177 0.00022862808 -389.24057 0 Loop time of 0.423499 on 1 procs for 505 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236723097 -389.24056899 -389.24056899 Force two-norm initial, final = 0.671103 5.06088e-07 Force max component initial, final = 0.640678 2.78237e-07 Final line search alpha, max atom move = 1 2.78237e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31486 | 0.31486 | 0.31486 | 0.0 | 74.35 Neigh | 0.056533 | 0.056533 | 0.056533 | 0.0 | 13.35 Comm | 0.015198 | 0.015198 | 0.015198 | 0.0 | 3.59 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.10 Other | | 0.03635 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 136 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349669 -389.31362 -389.31362 -182.87771 -6.4929369 -26.213723 -515.92648 -389.31362 0 349700 -389.31673 -389.31673 0.89495196 7.916913 -5.4506227 0.21856561 -389.31673 0 349800 -389.31699 -389.31699 0.28547253 2.2924031 -1.8252922 0.38930665 -389.31699 0 349900 -389.31699 -389.31699 -0.40721053 0.67511046 -2.0125812 0.11583912 -389.31699 0 350000 -389.31699 -389.31699 0.1737004 0.18793415 0.32059082 0.012576236 -389.31699 0 350100 -389.31699 -389.31699 -0.016291969 -0.015856356 -0.021437446 -0.011582106 -389.31699 0 350200 -389.31699 -389.31699 -0.00019365617 0.00017638936 -0.00025516996 -0.0005021879 -389.31699 0 350300 -389.31699 -389.31699 -8.5949481e-05 -0.00012375762 -5.1679819e-05 -8.2411007e-05 -389.31699 0 350400 -389.31699 -389.31699 -1.2360922e-07 2.6402615e-07 -2.4536821e-07 -3.894856e-07 -389.31699 0 350500 -389.31699 -389.31699 1.6034351e-08 2.5122419e-08 1.2488183e-08 1.0492452e-08 -389.31699 0 350512 -389.31699 -389.31699 1.1652742e-08 3.6914171e-08 -4.6031065e-09 2.6471619e-09 -389.31699 0 Loop time of 0.678421 on 1 procs for 843 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 = -389.313615607 -389.31699121 -389.31699121 Force two-norm initial, final = 0.645533 4.55528e-11 Force max component initial, final = 0.621568 4.44505e-11 Final line search alpha, max atom move = 1 4.44505e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55656 | 0.55656 | 0.55656 | 0.0 | 82.04 Neigh | 0.032471 | 0.032471 | 0.032471 | 0.0 | 4.79 Comm | 0.022247 | 0.022247 | 0.022247 | 0.0 | 3.28 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.12 Other | | 0.06618 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350512 -389.3745 -389.3745 -198.80698 -63.667427 -53.336407 -479.4171 -389.3745 0 350600 -389.3772 -389.3772 -10.170589 0.079867665 0.8883848 -31.480019 -389.3772 0 350700 -389.37723 -389.37723 -0.41410209 -0.07331553 0.46344035 -1.6324311 -389.37723 0 350800 -389.37723 -389.37723 -0.11937183 0.13647119 -0.58613248 0.091545803 -389.37723 0 350900 -389.37723 -389.37723 -0.35894962 -0.34962777 -0.34200504 -0.38521606 -389.37723 0 351000 -389.37723 -389.37723 -8.1333067e-05 0.0017789829 -0.0023302047 0.00030722258 -389.37723 0 351100 -389.37723 -389.37723 -8.9994745e-07 -6.6916544e-07 -3.9763254e-06 1.9456485e-06 -389.37723 0 351200 -389.37723 -389.37723 -3.8528478e-07 2.9725684e-08 -7.1922605e-07 -4.6635398e-07 -389.37723 0 351273 -389.37723 -389.37723 1.4656435e-08 -2.8164703e-09 1.8372953e-09 4.4948481e-08 -389.37723 0 Loop time of 0.624831 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.374495455 -389.377226458 -389.377226458 Force two-norm initial, final = 0.603477 6.3399e-11 Force max component initial, final = 0.577433 5.41529e-11 Final line search alpha, max atom move = 1 5.41529e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49288 | 0.49288 | 0.49288 | 0.0 | 78.88 Neigh | 0.051569 | 0.051569 | 0.051569 | 0.0 | 8.25 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 3.43 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.05809 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 128 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351273 -389.41624 -389.41624 -195.78406 -114.79707 -79.055352 -393.49977 -389.41624 0 351300 -389.41768 -389.41768 6.570258 15.651065 -1.6476353 5.7073442 -389.41768 0 351400 -389.41794 -389.41794 -18.126049 -19.674047 -1.0711723 -33.632927 -389.41794 0 351500 -389.41796 -389.41796 1.5125844 0.40601207 1.6705691 2.4611719 -389.41796 0 351600 -389.41796 -389.41796 -0.39192646 -0.26185258 -0.37957176 -0.53435504 -389.41796 0 351700 -389.41796 -389.41796 0.0053218159 0.0020887172 -0.011064115 0.024940846 -389.41796 0 351800 -389.41796 -389.41796 -0.00059040902 -0.0016249879 0.00057099085 -0.00071723001 -389.41796 0 351900 -389.41796 -389.41796 1.1614827e-06 6.5676209e-07 1.0051061e-06 1.8225798e-06 -389.41796 0 352000 -389.41796 -389.41796 -1.0756217e-08 -4.5386418e-08 1.3911433e-08 -7.9366678e-10 -389.41796 0 352066 -389.41796 -389.41796 -1.2100853e-08 -2.0824461e-08 1.6376565e-10 -1.5641865e-08 -389.41796 0 Loop time of 0.733041 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416236952 -389.417955751 -389.417955751 Force two-norm initial, final = 0.51381 3.22096e-11 Force max component initial, final = 0.473813 2.50653e-11 Final line search alpha, max atom move = 1 2.50653e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57388 | 0.57388 | 0.57388 | 0.0 | 78.29 Neigh | 0.062421 | 0.062421 | 0.062421 | 0.0 | 8.52 Comm | 0.025242 | 0.025242 | 0.025242 | 0.0 | 3.44 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.11 Other | | 0.07056 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 156 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 : 352066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352066 -389.43567 -389.43567 -143.19144 -140.55421 -87.279913 -201.74019 -389.43567 0 352100 -389.436 -389.436 1.9592215 12.522451 -3.7043328 -2.9404538 -389.436 0 352200 -389.43603 -389.43603 2.2214245 1.0823504 -1.3374301 6.9193532 -389.43603 0 352300 -389.43603 -389.43603 -0.067725707 -0.10978824 0.084030808 -0.17741969 -389.43603 0 352400 -389.43603 -389.43603 -0.011242856 -0.01712006 -0.020385139 0.0037766305 -389.43603 0 352500 -389.43603 -389.43603 0.00012008858 0.00020235596 0.00011355521 4.4354579e-05 -389.43603 0 352558 -389.43603 -389.43603 3.0384327e-07 1.4459997e-06 -8.464614e-07 3.1199153e-07 -389.43603 0 Loop time of 0.432335 on 1 procs for 492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.435671507 -389.436032529 -389.436032529 Force two-norm initial, final = 0.31742 2.37117e-08 Force max component initial, final = 0.242846 4.95986e-09 Final line search alpha, max atom move = 1 4.95986e-09 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3568 | 0.3568 | 0.3568 | 0.0 | 82.53 Neigh | 0.016579 | 0.016579 | 0.016579 | 0.0 | 3.83 Comm | 0.014208 | 0.014208 | 0.014208 | 0.0 | 3.29 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04411 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352558 -389.42963 -389.42963 -55.639074 -142.57592 -64.83389 40.492588 -389.42963 0 352600 -389.42972 -389.42972 0.10592676 0.49182112 -0.91851261 0.74447178 -389.42972 0 352700 -389.42972 -389.42972 -0.0037628185 -0.0079093002 -0.048476666 0.045097511 -389.42972 0 352714 -389.42972 -389.42972 0.0065466383 0.0019110669 0.0099558766 0.0077729713 -389.42972 0 Loop time of 0.139753 on 1 procs for 156 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 = -389.429626675 -389.429720417 -389.429720417 Force two-norm initial, final = 0.197452 1.69238e-05 Force max component initial, final = 0.171594 1.19816e-05 Final line search alpha, max atom move = 1 1.19816e-05 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11278 | 0.11278 | 0.11278 | 0.0 | 80.70 Neigh | 0.0078056 | 0.0078056 | 0.0078056 | 0.0 | 5.59 Comm | 0.004941 | 0.004941 | 0.004941 | 0.0 | 3.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.13 Other | | 0.01399 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352714 -389.40053 -389.40053 39.429796 -88.245612 -18.910414 225.44541 -389.40053 0 352800 -389.40134 -389.40134 0.15615534 0.93890224 -2.2105237 1.7400874 -389.40134 0 352900 -389.40135 -389.40135 -0.033252977 -2.066455 1.6319024 0.33479368 -389.40135 0 353000 -389.40135 -389.40135 -0.95416236 -1.4296346 -0.71421876 -0.7186337 -389.40135 0 353100 -389.40135 -389.40135 -0.051144501 0.065279157 0.038350255 -0.25706292 -389.40135 0 353200 -389.40135 -389.40135 -0.0033368752 -0.0030265046 -0.0046627773 -0.0023213435 -389.40135 0 353300 -389.40135 -389.40135 6.5520293e-07 6.7710318e-06 -1.4903894e-05 1.0098471e-05 -389.40135 0 353400 -389.40135 -389.40135 2.8484241e-09 5.9608196e-08 -1.2235318e-07 7.1290259e-08 -389.40135 0 353465 -389.40135 -389.40135 2.258342e-09 4.4413217e-09 -2.5969188e-10 2.5933961e-09 -389.40135 0 Loop time of 0.651832 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.400527984 -389.401349307 -389.401349307 Force two-norm initial, final = 0.307505 6.26968e-12 Force max component initial, final = 0.271311 5.34619e-12 Final line search alpha, max atom move = 1 5.34619e-12 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54521 | 0.54521 | 0.54521 | 0.0 | 83.64 Neigh | 0.016914 | 0.016914 | 0.016914 | 0.0 | 2.59 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 3.25 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.12 Other | | 0.06758 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353465 -389.35501 -389.35501 105.35168 -21.640239 17.020423 320.67486 -389.35501 0 353500 -389.35656 -389.35656 -40.279542 -37.561503 -38.77177 -44.505354 -389.35656 0 353600 -389.3566 -389.3566 0.0380318 -0.42889938 -0.15647116 0.69946594 -389.3566 0 353700 -389.3566 -389.3566 -0.6275099 -0.71290502 -0.012249302 -1.1573754 -389.3566 0 353800 -389.3566 -389.3566 -0.83722948 -0.38353849 -0.65057002 -1.4775799 -389.3566 0 353900 -389.3566 -389.3566 0.076450573 0.06451148 0.088338275 0.076501965 -389.3566 0 353940 -389.3566 -389.3566 0.0031729091 0.0037084815 0.002805564 0.0030046819 -389.3566 0 Loop time of 0.414296 on 1 procs for 475 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 = -389.355007413 -389.356600299 -389.356600299 Force two-norm initial, final = 0.411564 6.68664e-06 Force max component initial, final = 0.385935 4.4644e-06 Final line search alpha, max atom move = 1 4.4644e-06 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33688 | 0.33688 | 0.33688 | 0.0 | 81.31 Neigh | 0.022511 | 0.022511 | 0.022511 | 0.0 | 5.43 Comm | 0.013561 | 0.013561 | 0.013561 | 0.0 | 3.27 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.11 Other | | 0.04076 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353940 -389.30611 -389.30611 144.81282 30.152218 86.103751 318.18248 -389.30611 0 354000 -389.30742 -389.30742 1.4669587 2.8493829 2.6212112 -1.0697181 -389.30742 0 354100 -389.30744 -389.30744 -0.34789709 -0.5357468 -0.29729853 -0.21064595 -389.30744 0 354200 -389.30744 -389.30744 0.046526099 0.1292409 -0.25915967 0.26949707 -389.30744 0 354300 -389.30744 -389.30744 -0.001165925 0.00032223026 0.0063281641 -0.010148169 -389.30744 0 354400 -389.30744 -389.30744 -0.00018677947 -0.00065372374 5.825113e-05 3.5134205e-05 -389.30744 0 354500 -389.30744 -389.30744 1.4557943e-08 3.1147626e-09 3.4802452e-08 5.7566139e-09 -389.30744 0 354600 -389.30744 -389.30744 1.2169989e-08 1.0521011e-08 1.355088e-08 1.2438076e-08 -389.30744 0 354613 -389.30744 -389.30744 1.3734205e-09 7.9246129e-09 -4.6812686e-09 8.7691726e-10 -389.30744 0 Loop time of 0.559461 on 1 procs for 673 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 = -389.306108044 -389.307438153 -389.307438153 Force two-norm initial, final = 0.416846 1.20293e-11 Force max component initial, final = 0.382986 9.5414e-12 Final line search alpha, max atom move = 1 9.5414e-12 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46321 | 0.46321 | 0.46321 | 0.0 | 82.80 Neigh | 0.021924 | 0.021924 | 0.021924 | 0.0 | 3.92 Comm | 0.018078 | 0.018078 | 0.018078 | 0.0 | 3.23 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.11 Other | | 0.05547 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354613 -389.24273 -389.24273 88.257136 -32.013541 -17.546794 314.33174 -389.24273 0 354700 -389.2448 -389.2448 2.3394587 2.9563092 2.2012962 1.8607707 -389.2448 0 354800 -389.2448 -389.2448 -1.1402005 -1.2310988 -0.75750458 -1.431998 -389.2448 0 354900 -389.24481 -389.24481 -1.0604961 -1.4613228 -0.76169723 -0.95846825 -389.24481 0 355000 -389.24481 -389.24481 0.043514457 -0.036081151 0.064546569 0.10207795 -389.24481 0 355100 -389.24481 -389.24481 -0.00027503849 0.0012647867 -0.022696471 0.020606569 -389.24481 0 355200 -389.24481 -389.24481 9.1776772e-05 -5.5901317e-06 0.00013128537 0.00014963507 -389.24481 0 355225 -389.24481 -389.24481 -3.5215718e-05 -3.7449457e-05 -3.1648345e-05 -3.6549353e-05 -389.24481 0 Loop time of 0.539628 on 1 procs for 612 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242728082 -389.244805445 -389.244805445 Force two-norm initial, final = 0.417138 7.59617e-08 Force max component initial, final = 0.378421 4.50951e-08 Final line search alpha, max atom move = 1 4.50951e-08 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44159 | 0.44159 | 0.44159 | 0.0 | 81.83 Neigh | 0.025629 | 0.025629 | 0.025629 | 0.0 | 4.75 Comm | 0.017656 | 0.017656 | 0.017656 | 0.0 | 3.27 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.11 Other | | 0.054 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355225 -389.17521 -389.17521 93.816691 -7.5931516 -36.266135 325.30936 -389.17521 0 355300 -389.17744 -389.17744 0.93766401 1.1152631 0.39274831 1.3049807 -389.17744 0 355400 -389.17745 -389.17745 0.95010305 0.23872878 1.9316303 0.67995005 -389.17745 0 355500 -389.17745 -389.17745 0.24633114 0.45177186 -0.5273041 0.81452565 -389.17745 0 355600 -389.17745 -389.17745 -0.060538844 -0.032117484 -0.065034986 -0.084464061 -389.17745 0 355700 -389.17745 -389.17745 0.001478718 0.001626581 0.0013451345 0.0014644384 -389.17745 0 355800 -389.17745 -389.17745 0.00014095697 0.00016281117 0.00014304675 0.00011701299 -389.17745 0 355900 -389.17745 -389.17745 1.507255e-06 -1.5930277e-06 2.9850606e-06 3.1297321e-06 -389.17745 0 356000 -389.17745 -389.17745 -6.7159888e-09 3.3171399e-10 -4.8400553e-09 -1.5639625e-08 -389.17745 0 356100 -389.17745 -389.17745 -1.2164813e-09 -1.2479794e-09 -1.056679e-09 -1.3447854e-09 -389.17745 0 356140 -389.17745 -389.17745 -2.4589222e-10 4.6565001e-10 -9.4182486e-10 -2.6150181e-10 -389.17745 0 Loop time of 0.782961 on 1 procs for 915 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 = -389.175210755 -389.177447477 -389.177447477 Force two-norm initial, final = 0.431123 2.26935e-12 Force max component initial, final = 0.39168 1.13427e-12 Final line search alpha, max atom move = 1 1.13427e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6511 | 0.6511 | 0.6511 | 0.0 | 83.16 Neigh | 0.027326 | 0.027326 | 0.027326 | 0.0 | 3.49 Comm | 0.02532 | 0.02532 | 0.02532 | 0.0 | 3.23 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.12 Other | | 0.07814 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356140 -389.11019 -389.11019 131.01665 73.538094 -55.503906 375.01577 -389.11019 0 356200 -389.1125 -389.1125 -54.118352 -46.724139 -57.601925 -58.028991 -389.1125 0 356300 -389.11254 -389.11254 -1.036714 -1.6524622 -1.7323876 0.27470782 -389.11254 0 356400 -389.11255 -389.11255 3.3496218 3.0471472 3.5785552 3.4231631 -389.11255 0 356500 -389.11255 -389.11255 -0.52738716 2.0665011 -1.1006936 -2.547969 -389.11255 0 356600 -389.11255 -389.11255 0.066602493 0.023463376 0.076930177 0.099413924 -389.11255 0 356700 -389.11255 -389.11255 0.0033416455 0.002395958 0.0048269456 0.0028020328 -389.11255 0 356800 -389.11255 -389.11255 6.4908433e-06 2.0898129e-06 8.9229779e-06 8.4597391e-06 -389.11255 0 356900 -389.11255 -389.11255 3.1594111e-09 -2.7416949e-08 6.2788375e-09 3.0616345e-08 -389.11255 0 357000 -389.11255 -389.11255 -2.2187169e-08 -2.360066e-08 -2.2573684e-08 -2.0387164e-08 -389.11255 0 357028 -389.11255 -389.11255 -7.6274e-09 -7.0203796e-09 -8.5090355e-09 -7.352785e-09 -389.11255 0 Loop time of 0.758455 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110187291 -389.112552627 -389.112552627 Force two-norm initial, final = 0.494627 1.70852e-11 Force max component initial, final = 0.45159 1.02509e-11 Final line search alpha, max atom move = 1 1.02509e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63282 | 0.63282 | 0.63282 | 0.0 | 83.44 Neigh | 0.024356 | 0.024356 | 0.024356 | 0.0 | 3.21 Comm | 0.024254 | 0.024254 | 0.024254 | 0.0 | 3.20 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.12 Other | | 0.07595 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357028 -389.05384 -389.05384 157.37403 150.58184 -57.851852 379.39208 -389.05384 0 357100 -389.0557 -389.0557 5.8849541 -2.8049182 13.316386 7.1433946 -389.0557 0 357200 -389.05572 -389.05572 -0.54742545 -0.68278133 -0.6615222 -0.29797281 -389.05572 0 357300 -389.05572 -389.05572 -0.92154302 -0.58147779 -1.1345259 -1.0486254 -389.05572 0 357400 -389.05572 -389.05572 -0.043416141 0.0099336057 -0.037211086 -0.10297094 -389.05572 0 357500 -389.05572 -389.05572 -0.12661018 -0.03172763 -0.26764787 -0.080455049 -389.05572 0 357600 -389.05572 -389.05572 -0.0017462461 -0.0019510213 0.0049617625 -0.0082494795 -389.05572 0 357700 -389.05572 -389.05572 -0.0032000804 -0.002625027 -0.0099849028 0.0030096886 -389.05572 0 357800 -389.05572 -389.05572 0.0010866525 0.0010634642 0.0011387674 0.0010577259 -389.05572 0 357900 -389.05572 -389.05572 -1.445241e-08 -4.4805436e-07 1.2055254e-07 2.8414458e-07 -389.05572 0 358000 -389.05572 -389.05572 1.4468032e-08 1.6713354e-08 1.4705218e-08 1.1985523e-08 -389.05572 0 358100 -389.05572 -389.05572 2.9774233e-10 5.272262e-10 1.2176987e-10 2.442309e-10 -389.05572 0 358200 -389.05572 -389.05572 1.6364135e-10 -1.5454902e-09 1.5377608e-09 4.9865345e-10 -389.05572 0 358240 -389.05572 -389.05572 4.7880652e-10 -8.6524603e-11 -1.5294554e-09 3.0523996e-09 -389.05572 0 Loop time of 1.04085 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053842657 -389.055724406 -389.055724406 Force two-norm initial, final = 0.515307 4.41707e-12 Force max component initial, final = 0.456956 3.67604e-12 Final line search alpha, max atom move = 1 3.67604e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87604 | 0.87604 | 0.87604 | 0.0 | 84.17 Neigh | 0.024391 | 0.024391 | 0.024391 | 0.0 | 2.34 Comm | 0.033109 | 0.033109 | 0.033109 | 0.0 | 3.18 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.12 Other | | 0.1058 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358240 -389.00785 -389.00785 136.55807 127.59534 -52.162472 334.24133 -389.00785 0 358300 -389.00895 -389.00895 12.07295 4.1391894 15.557706 16.521955 -389.00895 0 358400 -389.009 -389.009 2.4954882 3.8822787 0.3913757 3.2128101 -389.009 0 358500 -389.00901 -389.00901 -0.25729444 -0.32779884 -0.41512143 -0.02896305 -389.00901 0 358600 -389.00901 -389.00901 0.21733145 0.33121501 0.17742566 0.14335369 -389.00901 0 358700 -389.00901 -389.00901 0.0025424074 0.0011316624 0.0022127437 0.0042828163 -389.00901 0 358800 -389.00901 -389.00901 0.00012961695 -0.0005364928 0.00037044854 0.00055489511 -389.00901 0 358900 -389.00901 -389.00901 1.5668844e-05 -5.297806e-05 9.5198189e-05 4.7864031e-06 -389.00901 0 359000 -389.00901 -389.00901 1.7880739e-06 2.945464e-06 3.4254954e-06 -1.0067378e-06 -389.00901 0 359100 -389.00901 -389.00901 -3.5670561e-08 -1.9916675e-08 -4.3265294e-08 -4.3829715e-08 -389.00901 0 359200 -389.00901 -389.00901 -1.8162785e-09 -1.0734112e-09 -3.2748282e-09 -1.1005962e-09 -389.00901 0 359235 -389.00901 -389.00901 -3.7058459e-09 -2.4951164e-09 -6.8605817e-09 -1.7618395e-09 -389.00901 0 Loop time of 0.915196 on 1 procs for 995 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 = -389.007848256 -389.009007877 -389.009007877 Force two-norm initial, final = 0.446069 1.09296e-11 Force max component initial, final = 0.402677 8.26926e-12 Final line search alpha, max atom move = 1 8.26926e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74665 | 0.74665 | 0.74665 | 0.0 | 81.58 Neigh | 0.03931 | 0.03931 | 0.03931 | 0.0 | 4.30 Comm | 0.032577 | 0.032577 | 0.032577 | 0.0 | 3.56 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.03 Modify | 0.0054376 | 0.0054376 | 0.0054376 | 0.0 | 0.59 Other | | 0.09099 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359235 -388.97406 -388.97406 96.140926 47.7235 -30.079812 270.77909 -388.97406 0 359300 -388.97461 -388.97461 -12.076025 -36.912778 22.779856 -22.095153 -388.97461 0 359400 -388.97462 -388.97462 -1.1032648 -2.0067461 -1.010147 -0.29290143 -388.97462 0 359500 -388.97462 -388.97462 -0.21511519 -0.11241235 -0.16947785 -0.36345538 -388.97462 0 359600 -388.97462 -388.97462 0.076577916 -0.0033712825 0.076932349 0.15617268 -388.97462 0 359683 -388.97462 -388.97462 -0.0019443248 -0.001654674 -0.002484259 -0.0016940414 -388.97462 0 Loop time of 0.384585 on 1 procs for 448 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974055772 -388.97462177 -388.97462177 Force two-norm initial, final = 0.337879 4.14258e-06 Force max component initial, final = 0.326295 2.99458e-06 Final line search alpha, max atom move = 1 2.99458e-06 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31443 | 0.31443 | 0.31443 | 0.0 | 81.76 Neigh | 0.019242 | 0.019242 | 0.019242 | 0.0 | 5.00 Comm | 0.012629 | 0.012629 | 0.012629 | 0.0 | 3.28 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.12 Other | | 0.03776 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359683 -388.9536 -388.9536 85.092917 9.4430563 -6.74658 252.58227 -388.9536 0 359700 -388.95387 -388.95387 -4.9537174 -14.325428 -9.66553 9.1298055 -388.95387 0 359800 -388.95396 -388.95396 -10.264303 -12.253674 -6.6251472 -11.914087 -388.95396 0 359900 -388.95397 -388.95397 -0.046216538 0.021960976 -0.06194047 -0.098670118 -388.95397 0 360000 -388.95397 -388.95397 0.00013996076 0.00067988944 0.00014417068 -0.00040417782 -388.95397 0 360100 -388.95397 -388.95397 -1.7688338e-06 2.4058154e-05 -3.1206574e-05 1.8419183e-06 -388.95397 0 360160 -388.95397 -388.95397 4.2730257e-08 -5.8305454e-08 7.5948484e-08 1.1054774e-07 -388.95397 0 Loop time of 0.446161 on 1 procs for 477 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953600518 -388.953967493 -388.953967493 Force two-norm initial, final = 0.306531 2.89131e-10 Force max component initial, final = 0.304417 1.33214e-10 Final line search alpha, max atom move = 1 1.33214e-10 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35745 | 0.35745 | 0.35745 | 0.0 | 80.12 Neigh | 0.02894 | 0.02894 | 0.02894 | 0.0 | 6.49 Comm | 0.015035 | 0.015035 | 0.015035 | 0.0 | 3.37 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.11 Other | | 0.04414 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360160 -388.94576 -388.94576 130.25043 64.466439 18.703529 307.58133 -388.94576 0 360200 -388.94625 -388.94625 27.988918 69.83131 11.777166 2.3582783 -388.94625 0 360300 -388.94628 -388.94628 0.40883447 -0.41998783 0.029163773 1.6173275 -388.94628 0 360400 -388.94628 -388.94628 0.00033556301 0.24551902 -0.11566422 -0.12884811 -388.94628 0 360500 -388.94628 -388.94628 -0.01166267 -0.01372977 -0.011270307 -0.0099879319 -388.94628 0 360600 -388.94628 -388.94628 1.0636466e-05 2.3493775e-06 6.1894655e-06 2.3370555e-05 -388.94628 0 360700 -388.94628 -388.94628 -2.6248247e-08 5.0976184e-08 -2.6429131e-07 1.3457038e-07 -388.94628 0 360800 -388.94628 -388.94628 -2.2786684e-09 -3.6877016e-09 1.1827387e-10 -3.2665776e-09 -388.94628 0 360857 -388.94628 -388.94628 -1.9621345e-09 -3.580322e-09 -1.5655202e-09 -7.4056135e-10 -388.94628 0 Loop time of 0.602366 on 1 procs for 697 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 = -388.945760898 -388.94628418 -388.94628418 Force two-norm initial, final = 0.381385 5.19698e-12 Force max component initial, final = 0.370754 4.31654e-12 Final line search alpha, max atom move = 1 4.31654e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49693 | 0.49693 | 0.49693 | 0.0 | 82.50 Neigh | 0.025366 | 0.025366 | 0.025366 | 0.0 | 4.21 Comm | 0.020305 | 0.020305 | 0.020305 | 0.0 | 3.37 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.11 Other | | 0.05894 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360857 -388.95113 -388.95113 162.63242 116.93883 43.66123 327.29719 -388.95113 0 360900 -388.9517 -388.9517 7.6708628 5.2343964 0.96777185 16.81042 -388.9517 0 361000 -388.95173 -388.95173 3.5453126 3.4722974 2.5002559 4.6633846 -388.95173 0 361100 -388.95173 -388.95173 1.5564814 0.45315663 0.68635718 3.5299303 -388.95173 0 361200 -388.95173 -388.95173 0.91843992 1.5373051 0.65361398 0.56440065 -388.95173 0 361300 -388.95173 -388.95173 -0.016612254 -0.034362233 -0.016315205 0.00084067617 -388.95173 0 361360 -388.95173 -388.95173 -0.0030252746 0.0031009858 0.00037017543 -0.012546985 -388.95173 0 Loop time of 0.466833 on 1 procs for 503 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 = -388.95112527 -388.951734269 -388.951734269 Force two-norm initial, final = 0.424213 1.71097e-05 Force max component initial, final = 0.394599 1.51258e-05 Final line search alpha, max atom move = 1 1.51258e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36948 | 0.36948 | 0.36948 | 0.0 | 79.15 Neigh | 0.036191 | 0.036191 | 0.036191 | 0.0 | 7.75 Comm | 0.016177 | 0.016177 | 0.016177 | 0.0 | 3.47 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04428 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 361360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361360 -388.97074 -388.97074 129.61113 71.229912 64.808896 252.79459 -388.97074 0 361400 -388.97103 -388.97103 -1.2471454 -0.46013493 -1.6182376 -1.6630638 -388.97103 0 361500 -388.97106 -388.97106 -1.4147865 -0.35593413 -3.2101385 -0.67828701 -388.97106 0 361600 -388.97106 -388.97106 -0.43261476 -0.81288586 -0.3930098 -0.091948612 -388.97106 0 361700 -388.97107 -388.97107 -0.31932467 -1.1725539 -0.43899972 0.65357958 -388.97107 0 361800 -388.97107 -388.97107 0.0002265467 -0.0014970123 0.0022488636 -7.221119e-05 -388.97107 0 361900 -388.97107 -388.97107 -0.00014210189 4.189608e-05 -0.00050879119 4.058944e-05 -388.97107 0 362000 -388.97107 -388.97107 4.2555557e-07 -3.6662958e-06 6.979346e-06 -2.0363835e-06 -388.97107 0 362100 -388.97107 -388.97107 1.5640454e-08 -1.8590349e-07 1.9892085e-07 3.3903997e-08 -388.97107 0 362200 -388.97107 -388.97107 -4.7715751e-09 -4.5071166e-09 -5.6062906e-09 -4.201318e-09 -388.97107 0 362300 -388.97107 -388.97107 -1.7823688e-09 -1.0993516e-09 1.4768687e-10 -4.3954418e-09 -388.97107 0 362336 -388.97107 -388.97107 -4.8749984e-10 -2.2047322e-10 -8.5741454e-10 -3.8461177e-10 -388.97107 0 Loop time of 0.889817 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.97074069 -388.97106543 -388.97106543 Force two-norm initial, final = 0.327443 1.37044e-12 Force max component initial, final = 0.304854 1.03424e-12 Final line search alpha, max atom move = 1 1.03424e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74668 | 0.74668 | 0.74668 | 0.0 | 83.91 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 2.48 Comm | 0.029175 | 0.029175 | 0.029175 | 0.0 | 3.28 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.03 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.12 Other | | 0.09062 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 48 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 : 362336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362336 -389.00108 -389.00108 36.375526 -72.026543 82.559421 98.593701 -389.00108 0 362400 -389.00126 -389.00126 -0.60733425 -0.35983613 -0.26409327 -1.1980734 -389.00126 0 362500 -389.00126 -389.00126 -0.10145112 -0.091521737 -0.11322791 -0.099603708 -389.00126 0 362600 -389.00126 -389.00126 0.00053925476 0.0018989233 -0.01497252 0.014691361 -389.00126 0 362642 -389.00126 -389.00126 4.9918632e-05 -0.00035265514 0.00021867402 0.00028373701 -389.00126 0 Loop time of 0.258774 on 1 procs for 306 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001078382 -389.001260336 -389.001260336 Force two-norm initial, final = 0.1844 1.06283e-06 Force max component initial, final = 0.118921 4.25453e-07 Final line search alpha, max atom move = 1 4.25453e-07 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21418 | 0.21418 | 0.21418 | 0.0 | 82.77 Neigh | 0.010413 | 0.010413 | 0.010413 | 0.0 | 4.02 Comm | 0.0087781 | 0.0087781 | 0.0087781 | 0.0 | 3.39 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.04 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.12 Other | | 0.02501 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362642 -389.03887 -389.03887 -23.626631 -147.38636 104.16454 -27.658065 -389.03887 0 362700 -389.03937 -389.03937 5.0841205 1.9879308 4.1519602 9.1124704 -389.03937 0 362800 -389.03938 -389.03938 -1.3962244 -0.7794047 -1.800767 -1.6085016 -389.03938 0 362900 -389.03938 -389.03938 0.18376124 0.07103601 -0.012740837 0.49298855 -389.03938 0 363000 -389.03938 -389.03938 -0.16576592 -0.18609485 -0.2068934 -0.1043095 -389.03938 0 363100 -389.03938 -389.03938 0.0052083289 -0.0061358485 -0.0030149636 0.024775799 -389.03938 0 363200 -389.03938 -389.03938 2.6493226e-05 4.7935747e-05 4.0555388e-05 -9.0114569e-06 -389.03938 0 363300 -389.03938 -389.03938 7.828659e-08 -1.0954477e-07 4.9102977e-07 -1.4662524e-07 -389.03938 0 363390 -389.03938 -389.03938 -2.1572471e-08 -2.6438901e-08 -1.2872468e-08 -2.5406044e-08 -389.03938 0 Loop time of 0.601547 on 1 procs for 748 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038870965 -389.03937656 -389.03937656 Force two-norm initial, final = 0.234596 1.09144e-10 Force max component initial, final = 0.177779 3.18971e-11 Final line search alpha, max atom move = 1 3.18971e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51003 | 0.51003 | 0.51003 | 0.0 | 84.79 Neigh | 0.011909 | 0.011909 | 0.011909 | 0.0 | 1.98 Comm | 0.019682 | 0.019682 | 0.019682 | 0.0 | 3.27 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.03 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.12 Other | | 0.05903 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363390 -389.08302 -389.08302 -63.301914 -160.78898 110.42256 -139.53933 -389.08302 0 363400 -389.08403 -389.08403 16.161232 -29.781655 68.73502 9.5303325 -389.08403 0 363500 -389.08415 -389.08415 -1.7600958 -2.0447919 -1.5578327 -1.6776626 -389.08415 0 363600 -389.08415 -389.08415 0.55603251 1.0420703 0.38072041 0.24530678 -389.08415 0 363700 -389.08415 -389.08415 0.27177423 0.35101522 0.056384182 0.40792329 -389.08415 0 363800 -389.08415 -389.08415 0.00047333865 -0.00026937101 -0.00074952143 0.0024389084 -389.08415 0 363900 -389.08415 -389.08415 -0.0016145517 -0.001446262 -0.0019163225 -0.0014810707 -389.08415 0 364000 -389.08415 -389.08415 6.6516003e-08 5.1006532e-07 -2.1359937e-07 -9.691794e-08 -389.08415 0 364100 -389.08415 -389.08415 -1.1217948e-07 -1.1790722e-07 -1.0142412e-07 -1.1720711e-07 -389.08415 0 364188 -389.08415 -389.08415 5.1036214e-10 3.163619e-09 3.2386035e-09 -4.8711361e-09 -389.08415 0 Loop time of 0.691651 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 = -389.083019046 -389.084153876 -389.084153876 Force two-norm initial, final = 0.310266 9.76772e-12 Force max component initial, final = 0.193933 5.87532e-12 Final line search alpha, max atom move = 1 5.87532e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58583 | 0.58583 | 0.58583 | 0.0 | 84.70 Neigh | 0.012241 | 0.012241 | 0.012241 | 0.0 | 1.77 Comm | 0.022732 | 0.022732 | 0.022732 | 0.0 | 3.29 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.12 Other | | 0.06986 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364188 -389.13307 -389.13307 -89.231209 -132.07828 95.986214 -231.60156 -389.13307 0 364200 -389.13466 -389.13466 0.50419128 3.9977714 -3.586357 1.1011594 -389.13466 0 364300 -389.13492 -389.13492 0.88992077 1.1897343 0.36256032 1.1174677 -389.13492 0 364400 -389.13493 -389.13493 0.66520325 -0.33543448 2.0365374 0.29450685 -389.13493 0 364500 -389.13493 -389.13493 0.35952372 -0.20449245 0.99282011 0.29024349 -389.13493 0 364600 -389.13493 -389.13493 -0.00048838395 -0.010049992 0.0023788973 0.006205943 -389.13493 0 364700 -389.13493 -389.13493 -0.00054278881 -0.00052774615 -0.001030172 -7.0448247e-05 -389.13493 0 364800 -389.13493 -389.13493 3.1964582e-07 -1.9023152e-05 3.2015708e-06 1.6780519e-05 -389.13493 0 364900 -389.13493 -389.13493 -6.1624129e-09 -5.202295e-07 5.5656418e-07 -5.4821914e-08 -389.13493 0 365000 -389.13493 -389.13493 7.5868582e-08 1.0221933e-07 1.2060834e-07 4.7780747e-09 -389.13493 0 365066 -389.13493 -389.13493 1.5176408e-08 2.1400422e-08 6.9514629e-09 1.7177338e-08 -389.13493 0 Loop time of 0.741249 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133072284 -389.134927 -389.134927 Force two-norm initial, final = 0.368037 3.44307e-11 Force max component initial, final = 0.279303 2.58083e-11 Final line search alpha, max atom move = 1 2.58083e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62476 | 0.62476 | 0.62476 | 0.0 | 84.29 Neigh | 0.017619 | 0.017619 | 0.017619 | 0.0 | 2.38 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 3.29 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.11 Other | | 0.07347 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 365066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365066 -389.18738 -389.18738 -97.535817 -83.773158 64.040494 -272.87479 -389.18738 0 365100 -389.18923 -389.18923 -37.938618 -59.697784 -28.483388 -25.634683 -389.18923 0 365200 -389.1893 -389.1893 -1.9869353 -2.2081059 -2.4560586 -1.2966413 -389.1893 0 365300 -389.18931 -389.18931 1.4185878 2.2569712 1.8771431 0.12164899 -389.18931 0 365400 -389.18931 -389.18931 -3.5105086 -3.0554303 -3.0999438 -4.3761518 -389.18931 0 365500 -389.18931 -389.18931 -0.27729098 -0.2607863 -0.34576885 -0.22531778 -389.18931 0 365600 -389.18931 -389.18931 -0.0012043557 0.00035852901 -0.0013096304 -0.0026619658 -389.18931 0 365700 -389.18931 -389.18931 -1.6395773e-05 -2.3663894e-05 8.0926773e-06 -3.3616104e-05 -389.18931 0 365742 -389.18931 -389.18931 -6.3152232e-07 3.5570402e-06 -1.557122e-06 -3.8944851e-06 -389.18931 0 Loop time of 0.615865 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187377914 -389.189313318 -389.189313318 Force two-norm initial, final = 0.378132 1.4711e-08 Force max component initial, final = 0.329017 4.69645e-09 Final line search alpha, max atom move = 1 4.69645e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51092 | 0.51092 | 0.51092 | 0.0 | 82.96 Neigh | 0.021465 | 0.021465 | 0.021465 | 0.0 | 3.49 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 3.30 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.13 Other | | 0.06221 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365742 -389.24085 -389.24085 -105.18021 -40.673817 34.125634 -308.99243 -389.24085 0 365800 -389.24265 -389.24265 0.6866978 -0.5274534 1.3246608 1.262886 -389.24265 0 365900 -389.2427 -389.2427 1.4171964 3.2721467 2.4513762 -1.4719337 -389.2427 0 366000 -389.2427 -389.2427 -0.55667081 -0.58835353 0.22720957 -1.3088685 -389.2427 0 366100 -389.2427 -389.2427 -0.0090016434 0.010370084 2.958591e-05 -0.0374046 -389.2427 0 366200 -389.2427 -389.2427 0.030347295 0.080818202 0.018977893 -0.0087542093 -389.2427 0 366300 -389.2427 -389.2427 -1.9946081e-06 -0.0004165492 4.135735e-05 0.00036920802 -389.2427 0 366400 -389.2427 -389.2427 -2.1906497e-06 -1.8863157e-06 -1.9608145e-06 -2.724819e-06 -389.2427 0 366500 -389.2427 -389.2427 -2.2462917e-08 -1.8721456e-08 -2.6778271e-08 -2.1889025e-08 -389.2427 0 366600 -389.2427 -389.2427 -1.674226e-09 -3.1247623e-09 6.7599303e-10 -2.5739088e-09 -389.2427 0 366622 -389.2427 -389.2427 -9.7099464e-09 -6.0850455e-09 -1.2829901e-08 -1.0214893e-08 -389.2427 0 Loop time of 0.773444 on 1 procs for 880 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24085079 -389.242700227 -389.242700227 Force two-norm initial, final = 0.398031 2.25287e-11 Force max component initial, final = 0.372497 1.5461e-11 Final line search alpha, max atom move = 1 1.5461e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63578 | 0.63578 | 0.63578 | 0.0 | 82.20 Neigh | 0.03434 | 0.03434 | 0.03434 | 0.0 | 4.44 Comm | 0.025184 | 0.025184 | 0.025184 | 0.0 | 3.26 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.11 Other | | 0.07709 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 366622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366622 -389.2888 -389.2888 -88.663356 34.073481 18.743262 -318.80681 -389.2888 0 366700 -389.29029 -389.29029 5.7512323 5.5792191 6.1246999 5.5497778 -389.29029 0 366800 -389.2903 -389.2903 0.10227431 0.066476645 0.13089075 0.10945553 -389.2903 0 366900 -389.2903 -389.2903 0.0020695529 0.0022748807 0.0025380709 0.0013957071 -389.2903 0 367000 -389.2903 -389.2903 2.2713044e-06 -9.5039821e-05 0.00013229529 -3.0441556e-05 -389.2903 0 367100 -389.2903 -389.2903 1.2073317e-06 1.0852051e-06 1.5371564e-06 9.9963363e-07 -389.2903 0 367200 -389.2903 -389.2903 1.0548446e-08 8.7182658e-09 1.1568455e-08 1.1358618e-08 -389.2903 0 367255 -389.2903 -389.2903 6.7975207e-10 1.5775614e-10 7.8704107e-10 1.094459e-09 -389.2903 0 Loop time of 0.528107 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288796349 -389.290298996 -389.290298996 Force two-norm initial, final = 0.400343 2.99656e-12 Force max component initial, final = 0.384253 1.31951e-12 Final line search alpha, max atom move = 1 1.31951e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43314 | 0.43314 | 0.43314 | 0.0 | 82.02 Neigh | 0.027863 | 0.027863 | 0.027863 | 0.0 | 5.28 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 3.22 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.12 Other | | 0.04938 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 367255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367255 -389.32523 -389.32523 -39.841451 115.07557 28.24698 -262.84691 -389.32523 0 367300 -389.32592 -389.32592 -5.5651124 -5.8631038 -4.6938057 -6.1384277 -389.32592 0 367400 -389.32597 -389.32597 -0.32515772 -0.38299083 -0.23794441 -0.35453791 -389.32597 0 367500 -389.32597 -389.32597 0.018968997 -0.03034884 0.14786939 -0.06061356 -389.32597 0 367600 -389.32597 -389.32597 0.00012186722 8.0639501e-05 0.00017223908 0.00011272309 -389.32597 0 367700 -389.32597 -389.32597 1.3741879e-08 1.0467858e-09 1.9442372e-08 2.0736478e-08 -389.32597 0 367800 -389.32597 -389.32597 -5.9851994e-10 -1.2642734e-08 2.6162779e-09 8.2308967e-09 -389.32597 0 367900 -389.32597 -389.32597 1.1709459e-09 1.5849443e-09 1.3379796e-09 5.8991384e-10 -389.32597 0 367976 -389.32597 -389.32597 1.6475029e-09 3.5742249e-09 -4.0446661e-10 1.7727504e-09 -389.32597 0 Loop time of 0.644647 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32523103 -389.325971824 -389.325971824 Force two-norm initial, final = 0.352643 4.92825e-12 Force max component initial, final = 0.316752 4.30579e-12 Final line search alpha, max atom move = 1 4.30579e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52995 | 0.52995 | 0.52995 | 0.0 | 82.21 Neigh | 0.029643 | 0.029643 | 0.029643 | 0.0 | 4.60 Comm | 0.021038 | 0.021038 | 0.021038 | 0.0 | 3.26 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.11 Other | | 0.06316 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367976 -389.34398 -389.34398 -20.421219 118.35355 21.379051 -200.99626 -389.34398 0 368000 -389.3442 -389.3442 -0.067657733 -2.4255407 -1.3941307 3.6166982 -389.3442 0 368100 -389.34424 -389.34424 -2.1997922 -1.3460614 -2.4198125 -2.8335028 -389.34424 0 368200 -389.34425 -389.34425 1.4447543 1.953634 2.9898309 -0.60920206 -389.34425 0 368300 -389.34425 -389.34425 -0.10521998 0.39110518 -0.36943493 -0.33733019 -389.34425 0 368400 -389.34425 -389.34425 0.0027365616 0.0034847091 0.0029828686 0.0017421072 -389.34425 0 368500 -389.34425 -389.34425 8.4650751e-06 1.3463441e-05 3.709612e-06 8.2221722e-06 -389.34425 0 368600 -389.34425 -389.34425 7.1953554e-08 6.4382767e-08 6.226406e-08 8.9213834e-08 -389.34425 0 368700 -389.34425 -389.34425 2.2967666e-09 1.5248403e-08 -6.006456e-09 -2.3516473e-09 -389.34425 0 368735 -389.34425 -389.34425 1.519224e-09 2.6198148e-09 -2.2312892e-10 2.1609863e-09 -389.34425 0 Loop time of 0.643892 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343977282 -389.344251869 -389.344251869 Force two-norm initial, final = 0.283352 4.25743e-12 Force max component initial, final = 0.242196 3.15598e-12 Final line search alpha, max atom move = 1 3.15598e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53742 | 0.53742 | 0.53742 | 0.0 | 83.46 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 3.50 Comm | 0.02033 | 0.02033 | 0.02033 | 0.0 | 3.16 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.12 Other | | 0.06265 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368735 -389.34287 -389.34287 -40.449801 57.581307 -7.9181203 -171.01259 -389.34287 0 368800 -389.34301 -389.34301 1.4726073 11.648216 -3.0977303 -4.1326637 -389.34301 0 368900 -389.34302 -389.34302 1.0626254 -0.86110883 0.76246326 3.2865219 -389.34302 0 369000 -389.34302 -389.34302 -0.80087728 -0.76991666 0.078335413 -1.7110506 -389.34302 0 369100 -389.34302 -389.34302 1.2469533 1.3424379 1.4285119 0.96991015 -389.34302 0 369200 -389.34302 -389.34302 -0.0031982943 0.0033299925 -0.012647523 -0.00027735187 -389.34302 0 369300 -389.34302 -389.34302 -0.00019066718 -0.00020817677 -0.00016771241 -0.00019611236 -389.34302 0 369400 -389.34302 -389.34302 -1.8152495e-07 -6.6619439e-08 -1.9131548e-07 -2.8663993e-07 -389.34302 0 369427 -389.34302 -389.34302 8.7124391e-08 1.1836848e-06 -1.5441646e-07 -7.678952e-07 -389.34302 0 Loop time of 0.637868 on 1 procs for 692 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342865076 -389.343024698 -389.343024698 Force two-norm initial, final = 0.21901 1.86104e-09 Force max component initial, final = 0.206058 1.42597e-09 Final line search alpha, max atom move = 1 1.42597e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50257 | 0.50257 | 0.50257 | 0.0 | 78.79 Neigh | 0.053287 | 0.053287 | 0.053287 | 0.0 | 8.35 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 3.34 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.12 Other | | 0.05979 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369427 -389.32084 -389.32084 -27.224284 7.2764209 -33.00412 -55.945154 -389.32084 0 369500 -389.3211 -389.3211 0.44624797 0.45922677 1.4600615 -0.58054435 -389.3211 0 369600 -389.3211 -389.3211 -0.0041107977 0.044799414 -0.037436024 -0.019695784 -389.3211 0 369700 -389.3211 -389.3211 -0.00010780388 -0.00034855193 0.00022384828 -0.000198708 -389.3211 0 369800 -389.3211 -389.3211 -9.98002e-07 -1.0841028e-06 -1.0589063e-06 -8.5099695e-07 -389.3211 0 369900 -389.3211 -389.3211 1.3637527e-08 -6.1818844e-09 1.5242055e-08 3.185241e-08 -389.3211 0 370000 -389.3211 -389.3211 -2.422515e-08 -2.4419884e-08 -2.3002399e-08 -2.5253166e-08 -389.3211 0 370072 -389.3211 -389.3211 -7.7489491e-09 -9.1818093e-09 -7.0890434e-09 -6.9759946e-09 -389.3211 0 Loop time of 0.555105 on 1 procs for 645 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 = -389.320841511 -389.321097336 -389.321097336 Force two-norm initial, final = 0.102245 1.81127e-11 Force max component initial, final = 0.0674061 1.1062e-11 Final line search alpha, max atom move = 1 1.1062e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47555 | 0.47555 | 0.47555 | 0.0 | 85.67 Neigh | 0.004801 | 0.004801 | 0.004801 | 0.0 | 0.86 Comm | 0.017126 | 0.017126 | 0.017126 | 0.0 | 3.09 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.12 Other | | 0.05681 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370072 -389.2772 -389.2772 -9.0018182 -46.953171 -50.834271 70.781987 -389.2772 0 370100 -389.27799 -389.27799 -2.0484636 -3.1207166 -0.70459956 -2.3200747 -389.27799 0 370200 -389.278 -389.278 -0.013790259 -0.041192645 -0.021863392 0.021685259 -389.278 0 370300 -389.278 -389.278 -0.0020526199 -0.0026166733 -0.0022152646 -0.0013259217 -389.278 0 370400 -389.278 -389.278 -2.58151e-05 -2.4827689e-05 -1.8840453e-05 -3.3777158e-05 -389.278 0 370500 -389.278 -389.278 -3.2041275e-09 3.1956507e-08 -6.5820862e-08 2.4251973e-08 -389.278 0 370523 -389.278 -389.278 1.8191118e-08 8.4569051e-09 2.454028e-08 2.1576169e-08 -389.278 0 Loop time of 0.399681 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277202178 -389.277997325 -389.277997325 Force two-norm initial, final = 0.164858 4.12384e-11 Force max component initial, final = 0.0852796 2.9567e-11 Final line search alpha, max atom move = 1 2.9567e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33709 | 0.33709 | 0.33709 | 0.0 | 84.34 Neigh | 0.0088069 | 0.0088069 | 0.0088069 | 0.0 | 2.20 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 3.17 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.04052 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370523 -389.21387 -389.21387 0.42064402 -99.992916 -67.386832 168.64168 -389.21387 0 370600 -389.21536 -389.21536 0.67115667 -0.76747861 2.1134441 0.66750448 -389.21536 0 370700 -389.21536 -389.21536 0.29836062 0.039395749 0.3255411 0.530145 -389.21536 0 370800 -389.21536 -389.21536 0.480697 1.0521184 -0.42645851 0.81643107 -389.21536 0 370900 -389.21536 -389.21536 0.025335411 0.37543471 -0.58841633 0.28898785 -389.21536 0 371000 -389.21536 -389.21536 2.4734255e-05 6.4771384e-05 4.1887865e-05 -3.2456484e-05 -389.21536 0 371100 -389.21536 -389.21536 3.0034293e-07 -4.3473328e-06 3.6519134e-06 1.5964481e-06 -389.21536 0 371200 -389.21536 -389.21536 1.5166072e-08 -1.3277246e-07 3.9072992e-08 1.3919768e-07 -389.21536 0 371300 -389.21536 -389.21536 -2.1961138e-09 -4.3344141e-09 7.8498685e-09 -1.0103796e-08 -389.21536 0 371303 -389.21536 -389.21536 7.6971044e-10 1.5778244e-09 2.3747151e-09 -1.6434082e-09 -389.21536 0 Loop time of 0.705361 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213872142 -389.215358885 -389.215358885 Force two-norm initial, final = 0.292636 7.88996e-12 Force max component initial, final = 0.203181 2.86116e-12 Final line search alpha, max atom move = 1 2.86116e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59635 | 0.59635 | 0.59635 | 0.0 | 84.55 Neigh | 0.012825 | 0.012825 | 0.012825 | 0.0 | 1.82 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 3.14 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.13 Other | | 0.07294 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371303 -389.13511 -389.13511 5.0673422 -148.07325 -79.529097 242.80438 -389.13511 0 371400 -389.13733 -389.13733 0.11037919 -5.1654841 -0.29897057 5.7955922 -389.13733 0 371500 -389.13733 -389.13733 -1.6700853 -1.7242145 -1.8531521 -1.4328894 -389.13733 0 371600 -389.13733 -389.13733 0.024341557 0.48925007 -0.07659575 -0.33962965 -389.13733 0 371700 -389.13733 -389.13733 0.023816411 0.17533512 0.061951406 -0.1658373 -389.13733 0 371800 -389.13733 -389.13733 0.02386089 0.045196967 -0.018096647 0.044482349 -389.13733 0 371867 -389.13733 -389.13733 -0.0035360644 -0.0023026023 -0.0031108984 -0.0051946926 -389.13733 0 Loop time of 0.50539 on 1 procs for 564 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135107707 -389.137334372 -389.137334372 Force two-norm initial, final = 0.400689 9.36875e-06 Force max component initial, final = 0.292532 6.25695e-06 Final line search alpha, max atom move = 1 6.25695e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42261 | 0.42261 | 0.42261 | 0.0 | 83.62 Neigh | 0.013466 | 0.013466 | 0.013466 | 0.0 | 2.66 Comm | 0.016341 | 0.016341 | 0.016341 | 0.0 | 3.23 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.05226 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371867 -389.0472 -389.0472 39.493363 -138.0544 -68.800662 325.33515 -389.0472 0 371900 -389.05028 -389.05028 9.8808497 -13.763353 53.795496 -10.389594 -389.05028 0 372000 -389.05035 -389.05035 2.021318 0.77912409 2.0391511 3.2456788 -389.05035 0 372100 -389.05036 -389.05036 3.4327185 2.941068 3.5189988 3.8380886 -389.05036 0 372200 -389.05036 -389.05036 0.0038114068 0.05600376 0.004382314 -0.048951854 -389.05036 0 372241 -389.05036 -389.05036 0.012036593 -0.0033747057 0.072957793 -0.03347331 -389.05036 0 Loop time of 0.352285 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 = -389.04720335 -389.050361724 -389.050361724 Force two-norm initial, final = 0.483265 9.7571e-05 Force max component initial, final = 0.391971 8.7912e-05 Final line search alpha, max atom move = 1 8.7912e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28372 | 0.28372 | 0.28372 | 0.0 | 80.54 Neigh | 0.022134 | 0.022134 | 0.022134 | 0.0 | 6.28 Comm | 0.011759 | 0.011759 | 0.011759 | 0.0 | 3.34 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03418 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372241 -388.96021 -388.96021 134.79951 -24.108806 -29.158612 457.66596 -388.96021 0 372300 -388.96476 -388.96476 0.024607581 12.245672 -0.94605145 -11.225797 -388.96476 0 372400 -388.96479 -388.96479 1.9421518 1.8576338 3.9918541 -0.023032398 -388.96479 0 372500 -388.9648 -388.9648 1.7785216 0.20695733 2.0306369 3.0979704 -388.9648 0 372600 -388.9648 -388.9648 -2.5560451 -1.4341843 -2.7794691 -3.4544819 -388.9648 0 372700 -388.9648 -388.9648 0.0052984633 -0.00090880485 0.015414535 0.00138966 -388.9648 0 372800 -388.9648 -388.9648 2.836021e-05 -1.1015303e-05 4.9931423e-05 4.6164509e-05 -388.9648 0 372839 -388.9648 -388.9648 -5.9199551e-06 -1.0057572e-05 -3.9285135e-06 -3.7737801e-06 -388.9648 0 Loop time of 0.567592 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.960213414 -388.964802428 -388.964802428 Force two-norm initial, final = 0.60334 5.54745e-08 Force max component initial, final = 0.551455 1.21234e-08 Final line search alpha, max atom move = 1 1.21234e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45361 | 0.45361 | 0.45361 | 0.0 | 79.92 Neigh | 0.03962 | 0.03962 | 0.03962 | 0.0 | 6.98 Comm | 0.018867 | 0.018867 | 0.018867 | 0.0 | 3.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.12 Other | | 0.05471 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372839 -388.88484 -388.88484 204.74847 125.8393 -23.272332 511.67843 -388.88484 0 372900 -388.88943 -388.88943 -2.7995941 2.7253888 -27.713932 16.589761 -388.88943 0 373000 -388.88957 -388.88957 -0.09745749 0.72970692 -1.6121637 0.59008434 -388.88957 0 373100 -388.88957 -388.88957 -0.0010864153 -0.0015007287 -0.00057787162 -0.0011806457 -388.88957 0 373200 -388.88957 -388.88957 -0.00040097344 -0.0033728912 0.0046196133 -0.0024496425 -388.88957 0 373266 -388.88957 -388.88957 -5.0123439e-06 -4.9866703e-06 -4.9850264e-06 -5.0653351e-06 -388.88957 0 Loop time of 0.39583 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884844776 -388.889571411 -388.889571411 Force two-norm initial, final = 0.674831 1.18428e-08 Force max component initial, final = 0.616709 6.10437e-09 Final line search alpha, max atom move = 1 6.10437e-09 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31515 | 0.31515 | 0.31515 | 0.0 | 79.62 Neigh | 0.029094 | 0.029094 | 0.029094 | 0.0 | 7.35 Comm | 0.013208 | 0.013208 | 0.013208 | 0.0 | 3.34 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.11 Other | | 0.03784 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 373266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373266 -388.82385 -388.82385 238.23063 254.3007 -42.356164 502.74737 -388.82385 0 373300 -388.82781 -388.82781 147.35239 16.324988 277.0585 148.67368 -388.82781 0 373400 -388.8281 -388.8281 1.9075816 -1.0324018 2.7109953 4.0441513 -388.8281 0 373500 -388.82811 -388.82811 1.8465533 2.1391315 1.2296855 2.1708428 -388.82811 0 373600 -388.82811 -388.82811 3.5643814 3.5806431 3.872353 3.2401481 -388.82811 0 373700 -388.82812 -388.82812 -1.2886998 -2.2320731 -0.32952053 -1.3045057 -388.82812 0 373800 -388.82812 -388.82812 -0.41777237 -0.61192747 -0.56640739 -0.074982242 -388.82812 0 373900 -388.82812 -388.82812 -0.14528563 -0.34970264 -0.04773996 -0.038414281 -388.82812 0 374000 -388.82812 -388.82812 -0.017740977 -0.027057048 -0.011484892 -0.014680992 -388.82812 0 374100 -388.82812 -388.82812 0.00032043402 0.0050614191 -0.0017494777 -0.0023506393 -388.82812 0 374200 -388.82812 -388.82812 0.00048294991 0.00042898075 0.00051735874 0.00050251025 -388.82812 0 374300 -388.82812 -388.82812 2.5875141e-07 -1.1442617e-06 1.8900128e-06 3.050322e-08 -388.82812 0 374400 -388.82812 -388.82812 1.1336542e-08 2.5002491e-08 5.4945298e-08 -4.5938163e-08 -388.82812 0 374473 -388.82812 -388.82812 -2.8597839e-08 -2.763362e-08 -1.920807e-08 -3.8951826e-08 -388.82812 0 Loop time of 1.03869 on 1 procs for 1207 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823846763 -388.828120132 -388.828120132 Force two-norm initial, final = 0.709116 6.46815e-11 Force max component initial, final = 0.606207 4.69644e-11 Final line search alpha, max atom move = 1 4.69644e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87219 | 0.87219 | 0.87219 | 0.0 | 83.97 Neigh | 0.029136 | 0.029136 | 0.029136 | 0.0 | 2.81 Comm | 0.032838 | 0.032838 | 0.032838 | 0.0 | 3.16 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Modify | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.12 Other | | 0.103 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374473 -388.77653 -388.77653 181.4381 222.56726 -73.27044 395.01746 -388.77653 0 374500 -388.77887 -388.77887 -8.9724149 15.772935 -43.282687 0.59250747 -388.77887 0 374600 -388.77926 -388.77926 -1.4948217 -5.9641667 0.18373448 1.2959672 -388.77926 0 374700 -388.77926 -388.77926 -0.28945987 -0.57774531 0.46791362 -0.75854792 -388.77926 0 374800 -388.77927 -388.77927 0.1629605 0.20991602 -0.11364833 0.3926138 -388.77927 0 374900 -388.77927 -388.77927 -0.00037525284 -0.00038137205 -0.00035283775 -0.00039154872 -388.77927 0 374944 -388.77927 -388.77927 -0.00035662602 -0.0002661906 -0.00043908601 -0.00036460146 -388.77927 0 Loop time of 0.439896 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 = -388.776526135 -388.779265266 -388.779265266 Force two-norm initial, final = 0.57275 7.6133e-07 Force max component initial, final = 0.476556 5.30126e-07 Final line search alpha, max atom move = 1 5.30126e-07 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34738 | 0.34738 | 0.34738 | 0.0 | 78.97 Neigh | 0.035497 | 0.035497 | 0.035497 | 0.0 | 8.07 Comm | 0.014727 | 0.014727 | 0.014727 | 0.0 | 3.35 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.04169 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374944 -388.73938 -388.73938 96.757223 100.34402 -95.352325 285.27998 -388.73938 0 375000 -388.74076 -388.74076 -48.644685 -57.889793 -68.32186 -19.722403 -388.74076 0 375100 -388.74083 -388.74083 -3.9960858 -1.656643 -0.89304853 -9.4385658 -388.74083 0 375200 -388.74084 -388.74084 0.88212174 0.50293692 1.0870385 1.0563898 -388.74084 0 375300 -388.74084 -388.74084 -0.00063879837 -0.00075173796 0.0015852966 -0.0027499538 -388.74084 0 375400 -388.74084 -388.74084 0.00068385182 0.005308578 -5.3970879e-05 -0.0032030517 -388.74084 0 375500 -388.74084 -388.74084 -0.00058287141 -0.00073512973 -0.00048500264 -0.00052848185 -388.74084 0 375600 -388.74084 -388.74084 2.2267215e-06 8.9620655e-07 9.7492398e-07 4.8090341e-06 -388.74084 0 375700 -388.74084 -388.74084 1.0299651e-07 1.0503008e-07 8.0747134e-08 1.2321232e-07 -388.74084 0 375782 -388.74084 -388.74084 -1.2268744e-08 -6.7639469e-09 -2.25029e-08 -7.5393866e-09 -388.74084 0 Loop time of 0.76293 on 1 procs for 838 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.739376181 -388.740839043 -388.740839043 Force two-norm initial, final = 0.393935 3.0505e-11 Force max component initial, final = 0.344321 2.71765e-11 Final line search alpha, max atom move = 1 2.71765e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63316 | 0.63316 | 0.63316 | 0.0 | 82.99 Neigh | 0.028558 | 0.028558 | 0.028558 | 0.0 | 3.74 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 3.17 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.12 Other | | 0.07595 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375782 -388.7139 -388.7139 44.5614 2.6615775 -81.381379 212.404 -388.7139 0 375800 -388.71447 -388.71447 31.201542 -5.0516491 6.9028756 91.7534 -388.71447 0 375900 -388.71467 -388.71467 -1.0503842 -3.8642552 -1.1292764 1.8423789 -388.71467 0 376000 -388.71469 -388.71469 -0.19472185 -0.34937271 -0.25232452 0.01753168 -388.71469 0 376100 -388.71469 -388.71469 -0.079126352 -0.15260673 0.11985426 -0.20462659 -388.71469 0 376200 -388.71469 -388.71469 0.0073346758 0.0087445708 0.0052445662 0.0080148904 -388.71469 0 376300 -388.71469 -388.71469 -1.5820935e-05 0.00071120152 -0.00051589461 -0.00024276971 -388.71469 0 376400 -388.71469 -388.71469 -9.3445612e-07 1.4189604e-05 -2.4600769e-05 7.6077971e-06 -388.71469 0 376500 -388.71469 -388.71469 5.1542136e-07 2.83789e-07 7.2392824e-07 5.3854683e-07 -388.71469 0 376600 -388.71469 -388.71469 1.630502e-07 1.0951628e-07 1.6619583e-07 2.134385e-07 -388.71469 0 376700 -388.71469 -388.71469 1.8814374e-09 -6.885328e-09 -1.7089752e-08 2.9619392e-08 -388.71469 0 376752 -388.71469 -388.71469 1.0841743e-08 1.0202155e-08 1.0604694e-08 1.1718381e-08 -388.71469 0 Loop time of 0.865333 on 1 procs for 970 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 = -388.713898025 -388.714689084 -388.714689084 Force two-norm initial, final = 0.280913 2.60948e-11 Force max component initial, final = 0.256447 1.41457e-11 Final line search alpha, max atom move = 1 1.41457e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71809 | 0.71809 | 0.71809 | 0.0 | 82.98 Neigh | 0.032291 | 0.032291 | 0.032291 | 0.0 | 3.73 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 3.20 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.03 Modify | 0.0010381 | 0.0010381 | 0.0010381 | 0.0 | 0.12 Other | | 0.08598 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376752 -388.70525 -388.70525 54.71688 27.451274 -35.975308 172.67467 -388.70525 0 376800 -388.70564 -388.70564 -6.6691915 -5.0820555 -2.5044675 -12.421051 -388.70564 0 376900 -388.70569 -388.70569 2.1982465 2.6160277 1.3971908 2.5815209 -388.70569 0 377000 -388.70569 -388.70569 0.0017863053 0.021345585 -0.0056084957 -0.010378173 -388.70569 0 377023 -388.70569 -388.70569 0.0007701361 0.0017563258 -0.0047336216 0.0052877041 -388.70569 0 Loop time of 0.254502 on 1 procs for 271 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.705254217 -388.70569451 -388.70569451 Force two-norm initial, final = 0.218689 1.75737e-05 Force max component initial, final = 0.208531 6.38505e-06 Final line search alpha, max atom move = 1 6.38505e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19418 | 0.19418 | 0.19418 | 0.0 | 76.30 Neigh | 0.027026 | 0.027026 | 0.027026 | 0.0 | 10.62 Comm | 0.0090261 | 0.0090261 | 0.0090261 | 0.0 | 3.55 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.03 Modify | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.11 Other | | 0.02393 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377023 -388.71559 -388.71559 44.501182 54.013395 10.886333 68.603818 -388.71559 0 377100 -388.71562 -388.71562 -2.5571103 -1.9479896 -0.1659328 -5.5574086 -388.71562 0 377200 -388.71562 -388.71562 -0.44496074 -0.48193001 -0.78173015 -0.071222067 -388.71562 0 377300 -388.71562 -388.71562 -0.64221832 -0.79789594 -0.97586176 -0.15289727 -388.71562 0 377400 -388.71562 -388.71562 -0.085370552 0.14115766 -0.15346722 -0.2438021 -388.71562 0 377500 -388.71562 -388.71562 -0.0006367323 0.00060289527 0.0003573956 -0.0028704878 -388.71562 0 377600 -388.71562 -388.71562 2.1063839e-06 2.1084041e-06 1.942418e-06 2.2683296e-06 -388.71562 0 377700 -388.71562 -388.71562 6.405679e-09 5.5751914e-09 6.9805654e-09 6.6612801e-09 -388.71562 0 377800 -388.71562 -388.71562 2.1492193e-09 -1.7165523e-09 -1.5490553e-09 9.7132656e-09 -388.71562 0 377827 -388.71562 -388.71562 -1.971634e-08 -1.9722485e-08 -1.7991829e-08 -2.1434706e-08 -388.71562 0 Loop time of 0.699282 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715591686 -388.715622057 -388.715622057 Force two-norm initial, final = 0.107037 4.21158e-11 Force max component initial, final = 0.0828676 2.58913e-11 Final line search alpha, max atom move = 1 2.58913e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59651 | 0.59651 | 0.59651 | 0.0 | 85.30 Neigh | 0.0060642 | 0.0060642 | 0.0060642 | 0.0 | 0.87 Comm | 0.022915 | 0.022915 | 0.022915 | 0.0 | 3.28 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.12 Other | | 0.07275 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377827 -388.74115 -388.74115 33.977695 50.710311 52.580573 -1.357798 -388.74115 0 377900 -388.74129 -388.74129 2.9084191 3.2876371 2.4028144 3.0348057 -388.74129 0 378000 -388.74129 -388.74129 -0.19328836 -0.41203979 0.0078205307 -0.17564582 -388.74129 0 378100 -388.74129 -388.74129 0.10626713 0.12654891 0.133651 0.058601488 -388.74129 0 378200 -388.74129 -388.74129 0.00045212303 0.0013327044 0.00068231913 -0.00065865447 -388.74129 0 378300 -388.74129 -388.74129 3.0676888e-05 3.9034119e-05 5.3959317e-05 -9.6277248e-07 -388.74129 0 378400 -388.74129 -388.74129 1.3287221e-05 1.4037551e-05 1.2080485e-05 1.3743627e-05 -388.74129 0 378500 -388.74129 -388.74129 3.0958033e-08 2.1694537e-08 3.809511e-08 3.3084454e-08 -388.74129 0 378600 -388.74129 -388.74129 2.317748e-09 5.9500076e-09 1.240933e-09 -2.3769673e-10 -388.74129 0 378619 -388.74129 -388.74129 4.7372697e-09 5.6488967e-09 1.4390127e-09 7.1238998e-09 -388.74129 0 Loop time of 0.677212 on 1 procs for 792 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.741148249 -388.741291088 -388.741291088 Force two-norm initial, final = 0.0977324 1.22191e-11 Force max component initial, final = 0.0635176 8.60623e-12 Final line search alpha, max atom move = 1 8.60623e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57594 | 0.57594 | 0.57594 | 0.0 | 85.05 Neigh | 0.0088603 | 0.0088603 | 0.0088603 | 0.0 | 1.31 Comm | 0.022193 | 0.022193 | 0.022193 | 0.0 | 3.28 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.12 Other | | 0.06927 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378619 -388.77568 -388.77568 -16.635618 -45.457765 75.749726 -80.198815 -388.77568 0 378700 -388.77614 -388.77614 7.8840109 3.8650669 7.9563804 11.830585 -388.77614 0 378800 -388.77615 -388.77615 -2.4640353 -2.384618 -2.5458443 -2.4616435 -388.77615 0 378900 -388.77616 -388.77616 0.5248617 0.46998092 0.28098084 0.82362335 -388.77616 0 379000 -388.77616 -388.77616 0.0086113172 0.018605571 0.028437363 -0.021208983 -388.77616 0 379100 -388.77616 -388.77616 3.1237481e-05 9.2330503e-05 -0.00022160976 0.0002229917 -388.77616 0 379200 -388.77616 -388.77616 2.3963848e-05 2.3668377e-05 2.5799763e-05 2.2423403e-05 -388.77616 0 379300 -388.77616 -388.77616 1.2975747e-08 2.163079e-08 8.5406808e-09 8.7557712e-09 -388.77616 0 379367 -388.77616 -388.77616 -5.0374473e-09 -1.0150806e-09 2.220748e-09 -1.6318009e-08 -388.77616 0 Loop time of 0.656976 on 1 procs for 748 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.77568139 -388.776155318 -388.776155318 Force two-norm initial, final = 0.160026 2.2764e-11 Force max component initial, final = 0.0968804 1.97131e-11 Final line search alpha, max atom move = 1 1.97131e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52633 | 0.52633 | 0.52633 | 0.0 | 80.11 Neigh | 0.043796 | 0.043796 | 0.043796 | 0.0 | 6.67 Comm | 0.022731 | 0.022731 | 0.022731 | 0.0 | 3.46 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.0632 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 108 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 379367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379367 -388.81486 -388.81486 -112.96673 -181.75147 68.609745 -225.75848 -388.81486 0 379400 -388.81617 -388.81617 4.8458331 11.123085 2.7030743 0.71134037 -388.81617 0 379500 -388.81626 -388.81626 -0.2231586 1.1972738 0.20190039 -2.06865 -388.81626 0 379600 -388.81626 -388.81626 0.38458704 0.21819659 0.297375 0.63818954 -388.81626 0 379700 -388.81626 -388.81626 0.3226125 0.26176619 0.30137491 0.4046964 -388.81626 0 379800 -388.81626 -388.81626 -0.022490041 -0.014566257 -0.0046872167 -0.048216649 -388.81626 0 379900 -388.81626 -388.81626 -0.018625283 -0.023382681 -0.016596573 -0.015896597 -388.81626 0 380000 -388.81626 -388.81626 -0.00091802744 -0.00036094711 -0.0011545242 -0.001238611 -388.81626 0 Loop time of 0.579508 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.814864337 -388.816256981 -388.816256981 Force two-norm initial, final = 0.375011 2.10418e-06 Force max component initial, final = 0.272692 1.49613e-06 Final line search alpha, max atom move = 1 1.49613e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47232 | 0.47232 | 0.47232 | 0.0 | 81.50 Neigh | 0.028809 | 0.028809 | 0.028809 | 0.0 | 4.97 Comm | 0.019615 | 0.019615 | 0.019615 | 0.0 | 3.38 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.12 Other | | 0.05792 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15431 ave 15431 max 15431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15431 Ave neighs/atom = 133.026 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380000 -388.86093 -388.86093 -204.02 -248.25619 39.822803 -403.62662 -388.86093 0 380100 -388.86403 -388.86403 14.61475 29.312296 0.66220286 13.869752 -388.86403 0 380200 -388.86406 -388.86406 2.9480922 0.85447699 3.3273467 4.6624529 -388.86406 0 380300 -388.86411 -388.86411 -0.66844633 -0.56007925 -0.79132141 -0.65393834 -388.86411 0 380400 -388.86411 -388.86411 0.11686935 0.099350485 0.13977785 0.11147972 -388.86411 0 380500 -388.86411 -388.86411 0.00063746137 0.00023672168 0.0042785748 -0.0026029124 -388.86411 0 380600 -388.86411 -388.86411 0.00016940465 0.00012770308 0.00018153256 0.00019897832 -388.86411 0 380700 -388.86411 -388.86411 8.6554852e-05 9.6807349e-05 7.144077e-05 9.1416437e-05 -388.86411 0 380800 -388.86411 -388.86411 2.0532072e-09 3.8303948e-08 3.6319966e-08 -6.8464292e-08 -388.86411 0 380900 -388.86411 -388.86411 -1.9013397e-08 -6.4837973e-09 -3.2810487e-08 -1.7745907e-08 -388.86411 0 381000 -388.86411 -388.86411 4.2908146e-09 2.1719792e-09 1.3256422e-09 9.3748224e-09 -388.86411 0 381015 -388.86411 -388.86411 -1.286647e-09 -1.9341428e-09 -2.5601772e-09 6.3437885e-10 -388.86411 0 Loop time of 0.963843 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860925091 -388.864111059 -388.864111059 Force two-norm initial, final = 0.592542 5.73446e-12 Force max component initial, final = 0.487408 3.08928e-12 Final line search alpha, max atom move = 1 3.08928e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75004 | 0.75004 | 0.75004 | 0.0 | 77.82 Neigh | 0.08682 | 0.08682 | 0.08682 | 0.0 | 9.01 Comm | 0.033965 | 0.033965 | 0.033965 | 0.0 | 3.52 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.11 Other | | 0.09172 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 184 Dangerous builds = 139 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381015 -388.92072 -388.92072 -250.10406 -221.18752 11.911058 -541.03573 -388.92072 0 381100 -388.92558 -388.92558 0.37139627 -1.8351093 -1.7433711 4.6926692 -388.92558 0 381200 -388.92566 -388.92566 2.1593964 2.2617869 0.35637853 3.8600238 -388.92566 0 381300 -388.92566 -388.92566 -0.33774992 -0.48601636 1.6182796 -2.145513 -388.92566 0 381400 -388.92566 -388.92566 0.039707443 -0.072778529 0.20787198 -0.015971123 -388.92566 0 381500 -388.92566 -388.92566 0.10756125 0.15834567 -0.01307032 0.17740839 -388.92566 0 381600 -388.92566 -388.92566 0.2333577 0.19274581 0.18891218 0.3184151 -388.92566 0 381700 -388.92566 -388.92566 0.031474744 0.0020182706 0.021209552 0.071196409 -388.92566 0 381800 -388.92566 -388.92566 -0.00097786307 -0.002062161 -0.00067537435 -0.00019605389 -388.92566 0 381900 -388.92566 -388.92566 -0.00019357151 -0.00014306492 -0.00027195421 -0.00016569541 -388.92566 0 381977 -388.92566 -388.92566 1.4323572e-06 1.0409962e-06 6.3507191e-06 -3.0946436e-06 -388.92566 0 Loop time of 0.859303 on 1 procs for 962 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.920722628 -388.925662934 -388.925662934 Force two-norm initial, final = 0.728644 2.69507e-08 Force max component initial, final = 0.653037 7.65907e-09 Final line search alpha, max atom move = 1 7.65907e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68972 | 0.68972 | 0.68972 | 0.0 | 80.26 Neigh | 0.056043 | 0.056043 | 0.056043 | 0.0 | 6.52 Comm | 0.029577 | 0.029577 | 0.029577 | 0.0 | 3.44 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.12 Other | | 0.08279 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 125 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 : 381977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381977 -388.9965 -388.9965 -241.44238 -123.58306 0.6279562 -601.37203 -388.9965 0 382000 -389.00143 -389.00143 -105.92389 -206.87658 -27.681298 -83.213774 -389.00143 0 382100 -389.00229 -389.00229 -4.0019517 -2.3015819 -2.6775048 -7.0267686 -389.00229 0 382200 -389.00233 -389.00233 -0.38012537 1.1288731 -1.2740786 -0.9951706 -389.00233 0 382300 -389.00233 -389.00233 -1.3907661 -2.1028974 -0.22526861 -1.8441323 -389.00233 0 382400 -389.00233 -389.00233 0.1338225 0.1748977 0.154495 0.072074798 -389.00233 0 382500 -389.00233 -389.00233 0.10629986 0.093520365 0.090056195 0.13532302 -389.00233 0 382600 -389.00233 -389.00233 -0.0028528052 0.033262522 0.023613674 -0.065434612 -389.00233 0 382700 -389.00233 -389.00233 -0.00019731408 -0.015841266 -0.031162049 0.046411372 -389.00233 0 382800 -389.00233 -389.00233 -5.131093e-05 0.00010217109 -0.00010588416 -0.00015021972 -389.00233 0 382843 -389.00233 -389.00233 -6.0980336e-05 -3.4311632e-05 -6.4061612e-05 -8.4567765e-05 -389.00233 0 Loop time of 0.79361 on 1 procs for 866 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 = -388.996502769 -389.002330677 -389.002330677 Force two-norm initial, final = 0.769506 1.84485e-07 Force max component initial, final = 0.725469 1.0204e-07 Final line search alpha, max atom move = 1 1.0204e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63121 | 0.63121 | 0.63121 | 0.0 | 79.54 Neigh | 0.057108 | 0.057108 | 0.057108 | 0.0 | 7.20 Comm | 0.027581 | 0.027581 | 0.027581 | 0.0 | 3.48 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.12 Other | | 0.0766 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15487 ave 15487 max 15487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15487 Ave neighs/atom = 133.509 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 382843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382843 -389.08466 -389.08466 -205.88054 -24.795328 12.438699 -605.28499 -389.08466 0 382900 -389.0901 -389.0901 28.863919 31.362048 19.616677 35.613032 -389.0901 0 383000 -389.09025 -389.09025 3.7462121 3.4028946 -1.6153281 9.4510698 -389.09025 0 383100 -389.09026 -389.09026 0.41153021 1.7609836 3.0340412 -3.5604342 -389.09026 0 383200 -389.09027 -389.09027 0.042201742 0.1042745 0.17809614 -0.15576541 -389.09027 0 383300 -389.09027 -389.09027 -0.43831171 0.17623062 -0.89819749 -0.59296826 -389.09027 0 383400 -389.09027 -389.09027 -0.27173253 -0.30539091 -0.14460422 -0.36520246 -389.09027 0 383500 -389.09027 -389.09027 -0.23644592 -0.32891842 -0.011929342 -0.36848999 -389.09027 0 383600 -389.09027 -389.09027 -0.0069771136 0.070626475 -0.079452268 -0.012105548 -389.09027 0 383700 -389.09027 -389.09027 -0.00050232888 -0.0014150777 0.0003249066 -0.00041681558 -389.09027 0 383800 -389.09027 -389.09027 -1.5797249e-06 -1.3983748e-06 -1.5795595e-06 -1.7612405e-06 -389.09027 0 383900 -389.09027 -389.09027 9.1951494e-10 -5.0039391e-09 9.213845e-09 -1.451361e-09 -389.09027 0 383927 -389.09027 -389.09027 3.1936165e-10 9.2040815e-09 -2.8468067e-09 -5.3991899e-09 -389.09027 0 Loop time of 1.0475 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.084658414 -389.090267391 -389.090267391 Force two-norm initial, final = 0.763777 1.70836e-11 Force max component initial, final = 0.729833 1.10924e-11 Final line search alpha, max atom move = 1 1.10924e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78036 | 0.78036 | 0.78036 | 0.0 | 74.50 Neigh | 0.13033 | 0.13033 | 0.13033 | 0.0 | 12.44 Comm | 0.037988 | 0.037988 | 0.037988 | 0.0 | 3.63 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.03 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.11 Other | | 0.0974 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 282 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 383927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383927 -389.17487 -389.17487 -146.20965 59.508626 35.718134 -533.85572 -389.17487 0 384000 -389.17895 -389.17895 -2.95722 -13.235214 8.1530853 -3.7895317 -389.17895 0 384100 -389.17897 -389.17897 -1.3662144 -1.2348191 -1.3665129 -1.4973113 -389.17897 0 384200 -389.17897 -389.17897 -0.2255191 0.1563872 -0.07500899 -0.75793551 -389.17897 0 384300 -389.17897 -389.17897 0.025177696 0.12136947 -0.25431097 0.20847459 -389.17897 0 384400 -389.17897 -389.17897 0.0024459268 0.0049918846 -0.00022400335 0.0025698992 -389.17897 0 384500 -389.17897 -389.17897 1.7805439e-07 1.5358165e-06 4.9584151e-07 -1.4974948e-06 -389.17897 0 384600 -389.17897 -389.17897 -8.0365645e-09 6.5822775e-09 2.4185572e-08 -5.4877543e-08 -389.17897 0 384669 -389.17897 -389.17897 1.8448887e-09 1.9450984e-08 1.0980905e-08 -2.4897223e-08 -389.17897 0 Loop time of 0.666484 on 1 procs for 742 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 = -389.17487355 -389.17896696 -389.17896696 Force two-norm initial, final = 0.678334 4.05368e-11 Force max component initial, final = 0.643482 3.00216e-11 Final line search alpha, max atom move = 1 3.00216e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.546 | 0.546 | 0.546 | 0.0 | 81.92 Neigh | 0.030201 | 0.030201 | 0.030201 | 0.0 | 4.53 Comm | 0.022096 | 0.022096 | 0.022096 | 0.0 | 3.32 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.12 Other | | 0.06724 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384669 -389.25626 -389.25626 -148.46841 49.670768 14.960843 -510.03683 -389.25626 0 384700 -389.25947 -389.25947 -1.2501908 -2.8259047 -0.20856838 -0.71609922 -389.25947 0 384800 -389.25962 -389.25962 0.44537027 -1.0857107 1.6398211 0.7820004 -389.25962 0 384900 -389.25963 -389.25963 3.9031306 5.126898 6.3702599 0.21223391 -389.25963 0 385000 -389.25963 -389.25963 -0.48326756 -0.48888834 0.0092184925 -0.97013283 -389.25963 0 385100 -389.25963 -389.25963 0.016188129 0.19597735 -0.023926391 -0.12348658 -389.25963 0 385200 -389.25963 -389.25963 9.2749952e-07 1.5883209e-05 9.9774501e-05 -0.00011287521 -389.25963 0 385201 -389.25963 -389.25963 -0.0014841478 -0.0030566081 -0.00044076977 -0.00095506563 -389.25963 0 Loop time of 0.456546 on 1 procs for 532 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256259868 -389.259627076 -389.259627076 Force two-norm initial, final = 0.642143 3.9027e-06 Force max component initial, final = 0.614639 3.68173e-06 Final line search alpha, max atom move = 1 3.68173e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37265 | 0.37265 | 0.37265 | 0.0 | 81.62 Neigh | 0.023045 | 0.023045 | 0.023045 | 0.0 | 5.05 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.29 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.03 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.0452 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 51 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385201 -389.3237 -389.3237 -158.14568 17.348963 -14.413023 -477.37299 -389.3237 0 385300 -389.32638 -389.32638 0.87949879 6.1173483 2.9993037 -6.4781556 -389.32638 0 385400 -389.32639 -389.32639 0.062827629 -0.039172184 -0.14707866 0.37473373 -389.32639 0 385500 -389.32639 -389.32639 -0.40027989 -0.5084883 -0.47763638 -0.21471499 -389.32639 0 385600 -389.32639 -389.32639 -0.022467325 -0.024661184 -0.021204303 -0.021536489 -389.32639 0 385700 -389.32639 -389.32639 0.0004119593 0.00044246723 0.00074667752 4.6733158e-05 -389.32639 0 385800 -389.32639 -389.32639 -9.3538077e-07 2.8165916e-05 -5.1671581e-05 2.0699523e-05 -389.32639 0 385900 -389.32639 -389.32639 3.9492952e-11 1.0639956e-07 9.9188327e-08 -2.0546941e-07 -389.32639 0 386000 -389.32639 -389.32639 -1.4769107e-08 1.4019007e-09 -4.1392581e-08 -4.3166397e-09 -389.32639 0 386032 -389.32639 -389.32639 -1.1505257e-08 -1.3720099e-08 -1.3151e-08 -7.6446729e-09 -389.32639 0 Loop time of 0.732561 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323695781 -389.326390859 -389.326390859 Force two-norm initial, final = 0.594298 2.64118e-11 Force max component initial, final = 0.575158 1.65227e-11 Final line search alpha, max atom move = 1 1.65227e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59797 | 0.59797 | 0.59797 | 0.0 | 81.63 Neigh | 0.035964 | 0.035964 | 0.035964 | 0.0 | 4.91 Comm | 0.024337 | 0.024337 | 0.024337 | 0.0 | 3.32 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.12 Other | | 0.07325 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 82 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 386032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386032 -389.37375 -389.37375 -173.20788 -41.10449 -48.653874 -429.86528 -389.37375 0 386100 -389.37573 -389.37573 24.218409 37.264423 34.285816 1.1049874 -389.37573 0 386200 -389.37578 -389.37578 0.046759591 0.17959145 -0.051320511 0.012007835 -389.37578 0 386300 -389.37578 -389.37578 0.059769189 0.42992122 -0.06504419 -0.18556946 -389.37578 0 386400 -389.37578 -389.37578 3.7890305e-05 0.0014247915 0.0010234509 -0.0023345715 -389.37578 0 386500 -389.37578 -389.37578 -7.5497824e-06 -4.4806998e-06 -1.2075295e-05 -6.0933523e-06 -389.37578 0 386600 -389.37578 -389.37578 9.4979696e-08 8.5660101e-08 2.9096193e-08 1.7018279e-07 -389.37578 0 386700 -389.37578 -389.37578 -4.393739e-09 -9.3591807e-09 -4.5720019e-09 7.499655e-10 -389.37578 0 386800 -389.37578 -389.37578 -1.8186787e-09 -5.040636e-09 1.1440607e-09 -1.5594607e-09 -389.37578 0 386804 -389.37578 -389.37578 -1.6169944e-09 -1.3768598e-09 -1.9001454e-09 -1.573978e-09 -389.37578 0 Loop time of 0.655449 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373751218 -389.375781204 -389.375781204 Force two-norm initial, final = 0.536498 3.73787e-12 Force max component initial, final = 0.517801 2.28807e-12 Final line search alpha, max atom move = 1 2.28807e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52831 | 0.52831 | 0.52831 | 0.0 | 80.60 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 6.21 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 3.37 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.12 Other | | 0.06344 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 386804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386804 -389.40419 -389.40419 -167.24466 -89.543004 -75.685291 -336.50567 -389.40419 0 386900 -389.40526 -389.40526 1.2204677 1.6392915 0.27095532 1.7511563 -389.40526 0 387000 -389.40529 -389.40529 -0.0022412359 -0.26404832 -0.0059350002 0.26325961 -389.40529 0 387100 -389.40529 -389.40529 -0.00062607816 0.0040643725 -0.0098508546 0.0039082476 -389.40529 0 387200 -389.40529 -389.40529 -2.0555944e-05 -0.0004127823 0.00083785951 -0.00048674504 -389.40529 0 387300 -389.40529 -389.40529 1.1257315e-08 -1.6129746e-07 -5.2968427e-07 7.2475367e-07 -389.40529 0 387400 -389.40529 -389.40529 2.8101777e-08 2.9660935e-08 2.986664e-08 2.4777756e-08 -389.40529 0 387413 -389.40529 -389.40529 -3.8989194e-09 -3.3586553e-09 -7.4051791e-09 -9.3292367e-10 -389.40529 0 Loop time of 0.570895 on 1 procs for 609 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 = -389.404185968 -389.405294992 -389.405294992 Force two-norm initial, final = 0.435993 1.08818e-11 Force max component initial, final = 0.40524 8.91503e-12 Final line search alpha, max atom move = 1 8.91503e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43666 | 0.43666 | 0.43666 | 0.0 | 76.49 Neigh | 0.058722 | 0.058722 | 0.058722 | 0.0 | 10.29 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 3.53 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.03 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.11 Other | | 0.05459 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 131 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 : 387413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387413 -389.41248 -389.41248 -114.75356 -116.33028 -87.575061 -140.35533 -389.41248 0 387500 -389.41259 -389.41259 0.13021044 0.51422118 -1.6858637 1.5622738 -389.41259 0 387600 -389.41259 -389.41259 -0.081202848 0.88916405 -1.1962967 0.063524065 -389.41259 0 387700 -389.41259 -389.41259 -0.55520184 -0.24385219 -0.13846228 -1.283291 -389.41259 0 387800 -389.41259 -389.41259 -0.018675354 -0.19702839 0.28575086 -0.14474852 -389.41259 0 387900 -389.41259 -389.41259 -0.0047742473 -0.0036985387 -0.0055001638 -0.0051240395 -389.41259 0 388000 -389.41259 -389.41259 -0.0010348353 -0.00088845731 -0.0010775229 -0.0011385258 -389.41259 0 388100 -389.41259 -389.41259 -1.4265801e-05 -1.2818206e-05 -1.4790686e-05 -1.5188511e-05 -389.41259 0 388200 -389.41259 -389.41259 -3.930086e-10 -1.3308232e-11 -1.9308883e-09 7.6517075e-10 -389.41259 0 388273 -389.41259 -389.41259 -7.14142e-09 -7.9905746e-09 -8.6591846e-09 -4.7745009e-09 -389.41259 0 Loop time of 0.749104 on 1 procs for 860 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412482892 -389.41259176 -389.41259176 Force two-norm initial, final = 0.244091 1.70711e-11 Force max component initial, final = 0.168982 1.04238e-11 Final line search alpha, max atom move = 1 1.04238e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62596 | 0.62596 | 0.62596 | 0.0 | 83.56 Neigh | 0.020188 | 0.020188 | 0.020188 | 0.0 | 2.69 Comm | 0.024122 | 0.024122 | 0.024122 | 0.0 | 3.22 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07777 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388273 -389.39575 -389.39575 -52.635244 -139.77204 -81.323466 63.189769 -389.39575 0 388300 -389.39597 -389.39597 -3.451511 -9.7916801 -0.71452536 0.15167238 -389.39597 0 388400 -389.39597 -389.39597 0.0054757518 0.038580393 0.0026784476 -0.024831585 -389.39597 0 388500 -389.39597 -389.39597 0.029744343 0.04033055 0.0057840542 0.043118424 -389.39597 0 388600 -389.39597 -389.39597 -2.5133125e-05 0.00030503704 -5.9448059e-05 -0.00032098835 -389.39597 0 388700 -389.39597 -389.39597 -1.0363984e-07 8.4195903e-09 -6.2128976e-08 -2.5721013e-07 -389.39597 0 388800 -389.39597 -389.39597 3.7679406e-08 6.995027e-08 8.2482578e-08 -3.939463e-08 -389.39597 0 388838 -389.39597 -389.39597 -2.2635308e-09 -1.5653685e-08 7.6429436e-09 1.2201486e-09 -389.39597 0 Loop time of 0.476362 on 1 procs for 565 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.395751988 -389.395974466 -389.395974466 Force two-norm initial, final = 0.21599 2.16526e-11 Force max component initial, final = 0.168255 1.88456e-11 Final line search alpha, max atom move = 1 1.88456e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40554 | 0.40554 | 0.40554 | 0.0 | 85.13 Neigh | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 1.12 Comm | 0.015091 | 0.015091 | 0.015091 | 0.0 | 3.17 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.12 Other | | 0.04967 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388838 -389.35689 -389.35689 26.891317 -100.2986 -50.983565 231.95611 -389.35689 0 388900 -389.35792 -389.35792 -0.39016578 1.3177956 0.13945794 -2.6277509 -389.35792 0 389000 -389.35793 -389.35793 -0.4082575 0.59803271 0.14158144 -1.9643866 -389.35793 0 389100 -389.35793 -389.35793 0.080662586 -0.99092344 0.55394146 0.67896975 -389.35793 0 389200 -389.35793 -389.35793 0.0065786004 0.041895913 -0.078325619 0.056165508 -389.35793 0 389300 -389.35793 -389.35793 0.0010257342 -0.012821207 -0.0032312902 0.0191297 -389.35793 0 389400 -389.35793 -389.35793 9.2791763e-06 9.0950648e-06 3.6679613e-05 -1.7937149e-05 -389.35793 0 389500 -389.35793 -389.35793 9.8917213e-09 7.0265609e-08 -2.7392921e-08 -1.3197524e-08 -389.35793 0 389600 -389.35793 -389.35793 6.6225181e-09 1.9256774e-08 -7.8812925e-09 8.4920728e-09 -389.35793 0 389700 -389.35793 -389.35793 2.1547555e-09 1.8024922e-09 2.4426831e-09 2.2190911e-09 -389.35793 0 389737 -389.35793 -389.35793 4.9204469e-10 9.3932529e-10 5.6853021e-10 -3.1721436e-11 -389.35793 0 Loop time of 0.766342 on 1 procs for 899 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 = -389.356889107 -389.357930605 -389.357930605 Force two-norm initial, final = 0.330101 2.5118e-12 Force max component initial, final = 0.279206 1.13094e-12 Final line search alpha, max atom move = 1 1.13094e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64326 | 0.64326 | 0.64326 | 0.0 | 83.94 Neigh | 0.01907 | 0.01907 | 0.01907 | 0.0 | 2.49 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 3.22 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.12 Other | | 0.07829 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389737 -389.30269 -389.30269 93.285507 -35.090666 -10.188333 325.13552 -389.30269 0 389800 -389.30459 -389.30459 3.6620532 -3.1430961 7.7978657 6.33139 -389.30459 0 389900 -389.30461 -389.30461 -0.34173895 -1.2494861 -0.60670977 0.830979 -389.30461 0 390000 -389.30461 -389.30461 0.72193569 0.68659915 1.8695519 -0.39034401 -389.30461 0 390100 -389.30461 -389.30461 0.040282165 0.049137319 -0.38591467 0.45762385 -389.30461 0 390200 -389.30461 -389.30461 0.038878225 0.036805261 0.040349388 0.039480025 -389.30461 0 390300 -389.30461 -389.30461 -6.6948727e-05 -1.1197206e-05 -0.000118683 -7.0965974e-05 -389.30461 0 390400 -389.30461 -389.30461 8.3064945e-08 -1.2790581e-06 1.3542139e-06 1.7403911e-07 -389.30461 0 390500 -389.30461 -389.30461 1.1976651e-08 2.2337324e-08 -7.9839331e-08 9.343196e-08 -389.30461 0 390521 -389.30461 -389.30461 2.6122944e-08 5.4007067e-08 -3.9925533e-08 6.4287298e-08 -389.30461 0 Loop time of 0.671386 on 1 procs for 784 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302687669 -389.304607362 -389.304607362 Force two-norm initial, final = 0.424079 1.20093e-10 Force max component initial, final = 0.391382 7.73699e-11 Final line search alpha, max atom move = 1 7.73699e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55745 | 0.55745 | 0.55745 | 0.0 | 83.03 Neigh | 0.024508 | 0.024508 | 0.024508 | 0.0 | 3.65 Comm | 0.021806 | 0.021806 | 0.021806 | 0.0 | 3.25 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.06669 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390521 -389.25394 -389.25394 144.46475 26.335672 78.56817 328.49042 -389.25394 0 390600 -389.25523 -389.25523 -3.6898379 -5.6938362 -6.6279029 1.2522254 -389.25523 0 390700 -389.25524 -389.25524 -0.20008647 0.063433447 -0.32649741 -0.33719543 -389.25524 0 390800 -389.25524 -389.25524 -0.011092371 -0.012153706 -0.002794136 -0.018329271 -389.25524 0 390900 -389.25524 -389.25524 0.06582715 0.057939398 0.074576853 0.064965198 -389.25524 0 391000 -389.25524 -389.25524 5.4785691e-07 4.8942475e-05 7.5863447e-05 -0.00012316235 -389.25524 0 391100 -389.25524 -389.25524 1.6330987e-07 -3.4222828e-07 2.5375185e-07 5.7840606e-07 -389.25524 0 391200 -389.25524 -389.25524 -1.3024279e-09 -2.1400544e-09 9.038359e-09 -1.0805588e-08 -389.25524 0 391245 -389.25524 -389.25524 5.8886739e-09 7.0685213e-09 4.8177981e-09 5.7797021e-09 -389.25524 0 Loop time of 0.624747 on 1 procs for 724 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253941882 -389.255236858 -389.255236858 Force two-norm initial, final = 0.424628 1.46321e-11 Force max component initial, final = 0.395468 8.51236e-12 Final line search alpha, max atom move = 1 8.51236e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51505 | 0.51505 | 0.51505 | 0.0 | 82.44 Neigh | 0.025939 | 0.025939 | 0.025939 | 0.0 | 4.15 Comm | 0.020462 | 0.020462 | 0.020462 | 0.0 | 3.28 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.12 Other | | 0.06239 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391245 -389.18346 -389.18346 76.302479 -49.007806 -40.506619 318.42186 -389.18346 0 391300 -389.18584 -389.18584 -1.9514726 -2.9461865 -1.4597349 -1.4484965 -389.18584 0 391400 -389.18586 -389.18586 0.05257427 0.0044674288 0.070952883 0.082302499 -389.18586 0 391500 -389.18586 -389.18586 0.019124104 0.017882977 0.019358305 0.020131029 -389.18586 0 391600 -389.18586 -389.18586 0.0038070385 0.0038591782 0.0038135799 0.0037483575 -389.18586 0 391700 -389.18586 -389.18586 5.746578e-07 5.7704973e-07 5.8191426e-07 5.6500941e-07 -389.18586 0 391800 -389.18586 -389.18586 1.1749737e-08 3.8112649e-08 -1.6508648e-08 1.3645209e-08 -389.18586 0 391848 -389.18586 -389.18586 4.5098054e-09 7.1323552e-09 5.0511577e-09 1.3459033e-09 -389.18586 0 Loop time of 0.52806 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183455552 -389.185855823 -389.185855823 Force two-norm initial, final = 0.432352 1.46127e-11 Force max component initial, final = 0.383419 8.59019e-12 Final line search alpha, max atom move = 1 8.59019e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43683 | 0.43683 | 0.43683 | 0.0 | 82.72 Neigh | 0.020377 | 0.020377 | 0.020377 | 0.0 | 3.86 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 3.24 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.12 Other | | 0.05296 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391848 -389.11147 -389.11147 104.80411 13.572201 -58.028575 358.86869 -389.11147 0 391900 -389.1142 -389.1142 0.55627363 2.1682728 1.3021192 -1.8015712 -389.1142 0 392000 -389.11422 -389.11422 -0.034389451 -0.031704085 0.036404321 -0.10786859 -389.11422 0 392100 -389.11422 -389.11422 0.045988561 0.050727588 0.033527831 0.053710264 -389.11422 0 392200 -389.11422 -389.11422 0.00051360761 0.00034189218 0.00060641441 0.00059251624 -389.11422 0 392300 -389.11422 -389.11422 1.9232573e-07 4.6984804e-07 5.6154931e-07 -4.5442016e-07 -389.11422 0 392400 -389.11422 -389.11422 -4.7382976e-08 -8.9694554e-08 -4.2268403e-08 -1.018597e-08 -389.11422 0 392467 -389.11422 -389.11422 4.416803e-10 -5.2047442e-10 6.1884633e-10 1.226669e-09 -389.11422 0 Loop time of 0.562425 on 1 procs for 619 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 = -389.111468338 -389.114219033 -389.114219033 Force two-norm initial, final = 0.478077 2.41218e-12 Force max component initial, final = 0.432169 1.47696e-12 Final line search alpha, max atom move = 1 1.47696e-12 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45973 | 0.45973 | 0.45973 | 0.0 | 81.74 Neigh | 0.027518 | 0.027518 | 0.027518 | 0.0 | 4.89 Comm | 0.018441 | 0.018441 | 0.018441 | 0.0 | 3.28 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.12 Other | | 0.05596 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 60 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 : 392467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392467 -389.04474 -389.04474 149.10135 112.15213 -72.420138 407.57205 -389.04474 0 392500 -389.04742 -389.04742 13.498308 52.186146 -0.96980102 -10.721422 -389.04742 0 392600 -389.04754 -389.04754 -0.6186291 -0.7988247 -0.23337885 -0.82368374 -389.04754 0 392700 -389.04754 -389.04754 0.30167384 0.3463339 0.26925327 0.28943436 -389.04754 0 392800 -389.04754 -389.04754 -0.0086255989 -0.021553908 0.001595563 -0.005918452 -389.04754 0 392900 -389.04754 -389.04754 -0.00056575033 -0.00044507638 -0.00069140415 -0.00056077045 -389.04754 0 393000 -389.04754 -389.04754 4.4606626e-07 4.2639484e-07 5.0789767e-07 4.0390626e-07 -389.04754 0 393100 -389.04754 -389.04754 -4.2975584e-08 -5.9916162e-08 -2.0773329e-08 -4.8237262e-08 -389.04754 0 393119 -389.04754 -389.04754 -1.285915e-08 6.1580831e-10 -1.3856385e-08 -2.5336873e-08 -389.04754 0 Loop time of 0.553863 on 1 procs for 652 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.044739511 -389.047537043 -389.047537043 Force two-norm initial, final = 0.547001 4.49176e-11 Force max component initial, final = 0.490904 3.05129e-11 Final line search alpha, max atom move = 1 3.05129e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45832 | 0.45832 | 0.45832 | 0.0 | 82.75 Neigh | 0.021729 | 0.021729 | 0.021729 | 0.0 | 3.92 Comm | 0.017964 | 0.017964 | 0.017964 | 0.0 | 3.24 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.05505 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393119 -388.98815 -388.98815 161.4543 174.22785 -79.54081 389.67586 -388.98815 0 393200 -388.99024 -388.99024 -1.0493187 -0.64353089 -0.78392703 -1.7204983 -388.99024 0 393300 -388.99026 -388.99026 0.050017985 -0.13588806 0.11612418 0.16981783 -388.99026 0 393400 -388.99026 -388.99026 -0.012825606 -0.50607609 0.21796752 0.24963175 -388.99026 0 393500 -388.99026 -388.99026 0.0027856779 0.0034619195 0.0098979528 -0.0050028385 -388.99026 0 393600 -388.99026 -388.99026 0.0028373268 0.0027823531 0.0029660988 0.0027635287 -388.99026 0 393700 -388.99026 -388.99026 0.00047163574 0.00024784097 0.00027240724 0.00089465901 -388.99026 0 393769 -388.99026 -388.99026 -1.3522079e-06 -9.0463978e-07 -1.725415e-05 1.4102166e-05 -388.99026 0 Loop time of 0.577138 on 1 procs for 650 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988147425 -388.990255771 -388.990255771 Force two-norm initial, final = 0.542334 3.4534e-08 Force max component initial, final = 0.469473 2.07999e-08 Final line search alpha, max atom move = 1 2.07999e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47169 | 0.47169 | 0.47169 | 0.0 | 81.73 Neigh | 0.028669 | 0.028669 | 0.028669 | 0.0 | 4.97 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 3.28 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.05701 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 393769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393769 -388.9425 -388.9425 123.32242 126.84929 -75.804922 318.9229 -388.9425 0 393800 -388.94361 -388.94361 -1.9531177 2.4152032 -4.6823072 -3.5922491 -388.94361 0 393900 -388.94368 -388.94368 1.1684088 -0.5942949 1.7031981 2.3963233 -388.94368 0 394000 -388.94368 -388.94368 0.063602694 0.37654158 -0.035435968 -0.15029753 -388.94368 0 394100 -388.94368 -388.94368 0.061619472 0.057194819 0.30597062 -0.17830702 -388.94368 0 394200 -388.94368 -388.94368 0.0042140835 0.0037982516 0.0047439804 0.0041000187 -388.94368 0 394282 -388.94368 -388.94368 -2.5622818e-06 -1.9871532e-05 -1.144258e-05 2.3627267e-05 -388.94368 0 Loop time of 0.470685 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94249681 -388.943683351 -388.943683351 Force two-norm initial, final = 0.434522 4.19864e-08 Force max component initial, final = 0.384343 2.84705e-08 Final line search alpha, max atom move = 1 2.84705e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39147 | 0.39147 | 0.39147 | 0.0 | 83.17 Neigh | 0.015412 | 0.015412 | 0.015412 | 0.0 | 3.27 Comm | 0.015151 | 0.015151 | 0.015151 | 0.0 | 3.22 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.12 Other | | 0.04797 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 394282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394282 -388.90877 -388.90877 69.743026 19.143324 -53.310649 243.3964 -388.90877 0 394300 -388.90915 -388.90915 0.99601482 -4.7400452 8.1667345 -0.43864487 -388.90915 0 394400 -388.90929 -388.90929 -0.53769653 -0.62489463 -0.32732181 -0.66087315 -388.90929 0 394500 -388.90929 -388.90929 -0.034146682 0.068752235 -0.087472225 -0.083720055 -388.90929 0 394600 -388.90929 -388.90929 -0.0031896749 0.00238514 -0.0056875096 -0.0062666551 -388.90929 0 394700 -388.90929 -388.90929 0.00029892276 0.00024048457 7.7621473e-05 0.00057866224 -388.90929 0 394800 -388.90929 -388.90929 9.0077933e-06 -6.654139e-05 0.00010058859 -7.0238206e-06 -388.90929 0 394900 -388.90929 -388.90929 9.7512509e-09 2.7446094e-08 -4.6679261e-09 6.4755847e-09 -388.90929 0 395000 -388.90929 -388.90929 -4.2599675e-08 -4.7787849e-08 -3.3636842e-08 -4.6374335e-08 -388.90929 0 395063 -388.90929 -388.90929 -1.1356528e-09 -8.6221077e-09 -2.1272273e-09 7.3423766e-09 -388.90929 0 Loop time of 0.656884 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.908766122 -388.909289463 -388.909289463 Force two-norm initial, final = 0.305881 1.54419e-11 Force max component initial, final = 0.293393 1.03946e-11 Final line search alpha, max atom move = 1 1.03946e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5544 | 0.5544 | 0.5544 | 0.0 | 84.40 Neigh | 0.014115 | 0.014115 | 0.014115 | 0.0 | 2.15 Comm | 0.020715 | 0.020715 | 0.020715 | 0.0 | 3.15 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.12 Other | | 0.06672 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395063 -388.88883 -388.88883 54.380226 -32.968904 -27.162792 223.27237 -388.88883 0 395100 -388.88911 -388.88911 1.3621833 0.0814109 2.9322157 1.0729234 -388.88911 0 395200 -388.88914 -388.88914 -0.076426766 -0.068096259 -0.042249055 -0.11893498 -388.88914 0 395300 -388.88914 -388.88914 -0.13525925 -0.053615767 -0.0532521 -0.29890989 -388.88914 0 395400 -388.88914 -388.88914 -0.050134798 -0.093564687 0.0027814096 -0.059621116 -388.88914 0 395500 -388.88914 -388.88914 0.029343613 0.014356292 0.055740177 0.017934368 -388.88914 0 395600 -388.88914 -388.88914 0.086468392 0.079178101 0.11433217 0.065894911 -388.88914 0 395616 -388.88914 -388.88914 0.017923401 0.037139751 0.017980411 -0.0013499593 -388.88914 0 Loop time of 0.476131 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888827819 -388.889143853 -388.889143853 Force two-norm initial, final = 0.275563 5.00989e-05 Force max component initial, final = 0.269174 4.47839e-05 Final line search alpha, max atom move = 1 4.47839e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3968 | 0.3968 | 0.3968 | 0.0 | 83.34 Neigh | 0.014957 | 0.014957 | 0.014957 | 0.0 | 3.14 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 3.25 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.13 Other | | 0.04812 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395616 -388.88357 -388.88357 117.49009 60.954884 11.325318 280.19008 -388.88357 0 395700 -388.88403 -388.88403 -7.5643898 -2.8596896 -28.049331 8.2158509 -388.88403 0 395800 -388.88404 -388.88404 0.070279694 0.004699813 0.26987866 -0.063739389 -388.88404 0 395900 -388.88404 -388.88404 1.1923865 1.1350855 1.1413631 1.300711 -388.88404 0 396000 -388.88404 -388.88404 0.021877796 0.10762953 -0.090144481 0.048148334 -388.88404 0 396100 -388.88404 -388.88404 0.014164537 0.022931198 0.011789691 0.0077727206 -388.88404 0 396200 -388.88404 -388.88404 6.2627092e-06 7.1496668e-06 4.0871827e-06 7.5512781e-06 -388.88404 0 396300 -388.88404 -388.88404 5.6968597e-07 -9.8244352e-06 4.4945162e-06 7.0389768e-06 -388.88404 0 396400 -388.88404 -388.88404 -5.1163094e-07 -5.0014503e-07 -4.4554108e-07 -5.8920672e-07 -388.88404 0 396500 -388.88404 -388.88404 -3.1760376e-09 4.2199357e-09 -7.2215065e-09 -6.526542e-09 -388.88404 0 396516 -388.88404 -388.88404 -2.3935014e-09 -2.2807717e-10 -4.6875775e-09 -2.2648495e-09 -388.88404 0 Loop time of 0.787913 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.883566582 -388.884035431 -388.884035431 Force two-norm initial, final = 0.347702 1.21415e-11 Force max component initial, final = 0.337832 5.65374e-12 Final line search alpha, max atom move = 1 5.65374e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65428 | 0.65428 | 0.65428 | 0.0 | 83.04 Neigh | 0.028684 | 0.028684 | 0.028684 | 0.0 | 3.64 Comm | 0.026484 | 0.026484 | 0.026484 | 0.0 | 3.36 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.11 Other | | 0.07738 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396516 -388.89366 -388.89366 171.64595 158.82489 49.224267 306.88868 -388.89366 0 396600 -388.89422 -388.89422 14.12199 8.6996312 19.086918 14.579422 -388.89422 0 396700 -388.89424 -388.89424 1.1541819 1.8404065 0.33019491 1.2919444 -388.89424 0 396800 -388.89424 -388.89424 0.22236522 -0.18643561 0.6876088 0.16592246 -388.89424 0 396900 -388.89424 -388.89424 -0.15955218 -0.1375079 -0.17960244 -0.16154619 -388.89424 0 397000 -388.89424 -388.89424 -0.003692354 -0.0032571748 -0.0040291342 -0.0037907531 -388.89424 0 397100 -388.89424 -388.89424 -2.5991088e-05 -2.2416139e-05 -3.4446986e-05 -2.1110138e-05 -388.89424 0 397200 -388.89424 -388.89424 -7.84367e-08 -1.0856151e-07 -1.0681291e-07 -1.9935682e-08 -388.89424 0 397296 -388.89424 -388.89424 -9.9133536e-10 -2.7235674e-09 5.1543154e-09 -5.4047541e-09 -388.89424 0 Loop time of 0.682524 on 1 procs for 780 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 = -388.893664442 -388.894240882 -388.894240882 Force two-norm initial, final = 0.422613 1.09953e-11 Force max component initial, final = 0.370097 6.5178e-12 Final line search alpha, max atom move = 1 6.5178e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55806 | 0.55806 | 0.55806 | 0.0 | 81.76 Neigh | 0.033764 | 0.033764 | 0.033764 | 0.0 | 4.95 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 3.43 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.11 Other | | 0.06636 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 74 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397296 -388.9183 -388.9183 117.30183 80.392213 70.97491 200.53836 -388.9183 0 397300 -388.91835 -388.91835 -14.023561 -68.891017 -49.112893 75.933226 -388.91835 0 397400 -388.91851 -388.91851 0.37010343 0.17079094 0.28413022 0.65538912 -388.91851 0 397500 -388.91851 -388.91851 0.4404641 0.52197259 0.78141744 0.018002287 -388.91851 0 397600 -388.91851 -388.91851 0.33282687 0.64506911 0.45366541 -0.10025391 -388.91851 0 397700 -388.91851 -388.91851 0.050994467 0.05484644 0.035844973 0.062291989 -388.91851 0 397800 -388.91851 -388.91851 0.012064725 0.012700621 0.012304228 0.011189325 -388.91851 0 397900 -388.91851 -388.91851 0.00077370026 0.00061299699 0.00056003535 0.0011480685 -388.91851 0 397921 -388.91851 -388.91851 4.3070678e-06 5.3901925e-05 9.9435405e-05 -0.00014041613 -388.91851 0 Loop time of 0.553799 on 1 procs for 625 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91829792 -388.918506862 -388.918506862 Force two-norm initial, final = 0.275582 2.34562e-07 Force max component initial, final = 0.241911 1.69381e-07 Final line search alpha, max atom move = 1 1.69381e-07 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46021 | 0.46021 | 0.46021 | 0.0 | 83.10 Neigh | 0.019074 | 0.019074 | 0.019074 | 0.0 | 3.44 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.31 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05534 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15465 ave 15465 max 15465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15465 Ave neighs/atom = 133.319 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397921 -388.95254 -388.95254 16.679649 -79.654211 88.897113 40.796045 -388.95254 0 398000 -388.95275 -388.95275 -1.4898376 -0.92841871 -1.5369644 -2.0041296 -388.95275 0 398100 -388.95275 -388.95275 -0.50780571 -0.2272244 -0.48608188 -0.81011086 -388.95275 0 398200 -388.95275 -388.95275 -0.26805398 -0.18813842 -0.32637354 -0.28964997 -388.95275 0 398300 -388.95275 -388.95275 0.001759302 0.019636165 -0.0030509081 -0.011307351 -388.95275 0 398400 -388.95275 -388.95275 -1.495441e-06 2.0831936e-06 -4.0671381e-05 3.4101865e-05 -388.95275 0 398500 -388.95275 -388.95275 3.6759304e-07 4.9519048e-07 5.3002301e-07 7.7565625e-08 -388.95275 0 398600 -388.95275 -388.95275 -5.5965162e-10 -2.9161986e-09 3.3249324e-09 -2.0876887e-09 -388.95275 0 398644 -388.95275 -388.95275 1.9339754e-08 2.7317126e-08 2.248995e-08 8.2121857e-09 -388.95275 0 Loop time of 0.621535 on 1 procs for 723 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.952535929 -388.952753135 -388.952753135 Force two-norm initial, final = 0.162163 4.41465e-11 Force max component initial, final = 0.107256 3.29644e-11 Final line search alpha, max atom move = 1 3.29644e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53389 | 0.53389 | 0.53389 | 0.0 | 85.90 Neigh | 0.0029731 | 0.0029731 | 0.0029731 | 0.0 | 0.48 Comm | 0.019941 | 0.019941 | 0.019941 | 0.0 | 3.21 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.06389 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398644 -388.99381 -388.99381 -57.197361 -169.96483 104.57261 -106.19987 -388.99381 0 398700 -388.99457 -388.99457 -1.6175945 -1.7317295 -3.9150024 0.79394838 -388.99457 0 398800 -388.99458 -388.99458 -1.8283801 -0.8588189 -2.1536681 -2.4726532 -388.99458 0 398900 -388.99458 -388.99458 -0.7850583 -0.53813999 -0.60780833 -1.2092266 -388.99458 0 399000 -388.99458 -388.99458 1.0227039 1.2450394 0.93603177 0.88704046 -388.99458 0 399100 -388.99458 -388.99458 0.0064710598 0.0027172956 0.021609628 -0.0049137437 -388.99458 0 399200 -388.99458 -388.99458 1.4061421e-07 2.1179046e-07 -8.3760633e-07 1.0476585e-06 -388.99458 0 399300 -388.99458 -388.99458 -3.8062497e-09 -4.9365689e-09 -5.4707469e-09 -1.0114333e-09 -388.99458 0 399318 -388.99458 -388.99458 1.0286665e-08 4.7433238e-09 1.7281822e-08 8.8348499e-09 -388.99458 0 Loop time of 0.584477 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993809233 -388.994580882 -388.994580882 Force two-norm initial, final = 0.287927 2.77701e-11 Force max component initial, final = 0.205065 2.08428e-11 Final line search alpha, max atom move = 1 2.08428e-11 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49715 | 0.49715 | 0.49715 | 0.0 | 85.06 Neigh | 0.0081542 | 0.0081542 | 0.0081542 | 0.0 | 1.40 Comm | 0.018885 | 0.018885 | 0.018885 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.12 Other | | 0.05943 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399318 -389.04206 -389.04206 -107.44768 -189.19417 100.67896 -233.82782 -389.04206 0 399400 -389.04376 -389.04376 -0.47619065 -0.13283846 -0.21245439 -1.0832791 -389.04376 0 399500 -389.04377 -389.04377 -1.2818845 -2.180596 -2.2100319 0.54497427 -389.04377 0 399600 -389.04377 -389.04377 -0.59566246 -1.1008786 0.13614428 -0.82225312 -389.04377 0 399700 -389.04377 -389.04377 -0.0061431004 -0.0068391658 -0.042398567 0.030808431 -389.04377 0 399800 -389.04377 -389.04377 -0.0064510715 -0.0074460349 -0.0060477521 -0.0058594274 -389.04377 0 399826 -389.04377 -389.04377 -6.8447393e-05 -0.00078571591 0.00045096086 0.00012941287 -389.04377 0 Loop time of 0.479685 on 1 procs for 508 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 = -389.042062644 -389.043766793 -389.043766793 Force two-norm initial, final = 0.403623 1.80088e-06 Force max component initial, final = 0.282079 9.47891e-07 Final line search alpha, max atom move = 1 9.47891e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38755 | 0.38755 | 0.38755 | 0.0 | 80.79 Neigh | 0.028142 | 0.028142 | 0.028142 | 0.0 | 5.87 Comm | 0.016317 | 0.016317 | 0.016317 | 0.0 | 3.40 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.11 Other | | 0.04703 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 399826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399826 -389.09774 -389.09774 -117.03373 -136.75386 90.552221 -304.89957 -389.09774 0 399900 -389.10012 -389.10012 -0.084750674 5.5323721 -6.1072146 0.32059042 -389.10012 0 400000 -389.10016 -389.10016 0.91662027 0.92933208 1.1236263 0.6969024 -389.10016 0 400100 -389.10017 -389.10017 0.30877921 0.24349614 0.073610224 0.60923127 -389.10017 0 400200 -389.10017 -389.10017 -0.099131435 -0.072622693 -0.14730965 -0.077461964 -389.10017 0 400300 -389.10017 -389.10017 -0.0033556286 0.00042032471 -0.0050128081 -0.0054744025 -389.10017 0 400400 -389.10017 -389.10017 -5.2559686e-06 -2.9284206e-06 -9.109853e-06 -3.7296322e-06 -389.10017 0 400500 -389.10017 -389.10017 -4.3390749e-09 2.1115342e-08 -1.8872009e-08 -1.5260557e-08 -389.10017 0 400568 -389.10017 -389.10017 1.0604938e-09 -1.2929729e-08 -1.6344024e-08 3.2455234e-08 -389.10017 0 Loop time of 0.695577 on 1 procs for 742 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.097744407 -389.100167118 -389.100167118 Force two-norm initial, final = 0.443862 5.31357e-11 Force max component initial, final = 0.367735 3.91487e-11 Final line search alpha, max atom move = 1 3.91487e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56521 | 0.56521 | 0.56521 | 0.0 | 81.26 Neigh | 0.037651 | 0.037651 | 0.037651 | 0.0 | 5.41 Comm | 0.023488 | 0.023488 | 0.023488 | 0.0 | 3.38 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.11 Other | | 0.06828 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400568 -389.15922 -389.15922 -117.1473 -80.009108 70.695015 -342.12779 -389.15922 0 400600 -389.16171 -389.16171 11.371567 8.3317555 14.814122 10.968822 -389.16171 0 400700 -389.16179 -389.16179 -0.12472813 0.55615868 0.9082537 -1.8385968 -389.16179 0 400800 -389.16179 -389.16179 -0.45691377 -0.67543257 -0.25319164 -0.44211711 -389.16179 0 400900 -389.16179 -389.16179 -0.008778289 0.020519615 -0.025615643 -0.021238839 -389.16179 0 401000 -389.16179 -389.16179 -0.00085049941 0.00098146057 0.0057066218 -0.0092395807 -389.16179 0 401100 -389.16179 -389.16179 -2.3732349e-05 -2.1560603e-05 -2.5488955e-05 -2.414749e-05 -389.16179 0 401200 -389.16179 -389.16179 -4.4091357e-06 -3.9593034e-06 -4.7273435e-06 -4.5407601e-06 -389.16179 0 401300 -389.16179 -389.16179 4.4685422e-08 1.7408639e-07 -1.252476e-07 8.5217478e-08 -389.16179 0 401400 -389.16179 -389.16179 5.6902332e-08 5.8950675e-08 2.159847e-08 9.0157851e-08 -389.16179 0 401436 -389.16179 -389.16179 2.4674948e-08 1.4406139e-08 3.2472501e-08 2.7146204e-08 -389.16179 0 Loop time of 0.751694 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 = -389.159224204 -389.161794499 -389.161794499 Force two-norm initial, final = 0.4592 5.40228e-11 Force max component initial, final = 0.412539 3.91375e-11 Final line search alpha, max atom move = 1 3.91375e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6315 | 0.6315 | 0.6315 | 0.0 | 84.01 Neigh | 0.01894 | 0.01894 | 0.01894 | 0.0 | 2.52 Comm | 0.02472 | 0.02472 | 0.02472 | 0.0 | 3.29 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.12 Other | | 0.07546 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 401436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401436 -389.22096 -389.22096 -119.51636 -27.054637 40.824376 -372.31882 -389.22096 0 401500 -389.22338 -389.22338 5.7889923 9.092387 -2.0829306 10.35752 -389.22338 0 401600 -389.22343 -389.22343 5.9034666 -1.0736477 12.444175 6.3398723 -389.22343 0 401700 -389.22343 -389.22343 -8.8898724e-05 0.025478004 -0.021475321 -0.0042693788 -389.22343 0 401800 -389.22343 -389.22343 0.00056266901 0.0099962645 -0.0010664881 -0.0072417693 -389.22343 0 401900 -389.22343 -389.22343 -1.7646728e-05 -1.9895221e-05 -1.653447e-05 -1.6510494e-05 -389.22343 0 402000 -389.22343 -389.22343 -5.3656391e-09 7.837262e-09 -3.2884833e-08 8.9506541e-09 -389.22343 0 402096 -389.22343 -389.22343 -1.2655762e-09 -1.0470821e-09 -1.1168729e-09 -1.6327737e-09 -389.22343 0 Loop time of 0.581498 on 1 procs for 660 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.220958606 -389.223430348 -389.223430348 Force two-norm initial, final = 0.475672 4.76604e-12 Force max component initial, final = 0.448848 1.96888e-12 Final line search alpha, max atom move = 1 1.96888e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47582 | 0.47582 | 0.47582 | 0.0 | 81.83 Neigh | 0.027742 | 0.027742 | 0.027742 | 0.0 | 4.77 Comm | 0.019162 | 0.019162 | 0.019162 | 0.0 | 3.30 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.12 Other | | 0.05793 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402096 -389.27752 -389.27752 -103.51148 42.026037 26.50746 -379.06794 -389.27752 0 402100 -389.2781 -389.2781 -262.80027 -457.42069 -452.00446 121.02434 -389.2781 0 402200 -389.27953 -389.27953 0.28464633 -0.66749665 -9.1612941 10.68273 -389.27953 0 402300 -389.27953 -389.27953 0.73624773 0.81245486 0.263282 1.1330063 -389.27953 0 402400 -389.27953 -389.27953 0.056064056 0.079502463 0.040960328 0.047729378 -389.27953 0 402500 -389.27953 -389.27953 0.00055232156 -0.38298953 0.027191057 0.35745544 -389.27953 0 402600 -389.27953 -389.27953 0.00020240273 -0.0054707861 0.0036561906 0.0024218037 -389.27953 0 402700 -389.27953 -389.27953 7.1476034e-05 0.003800471 -0.005333261 0.0017472181 -389.27953 0 402800 -389.27953 -389.27953 -1.1320551e-05 -0.00075809361 0.0022053555 -0.0014812236 -389.27953 0 402900 -389.27953 -389.27953 -3.365417e-08 -2.8543952e-06 -5.2511318e-06 8.0045646e-06 -389.27953 0 403000 -389.27953 -389.27953 1.7388359e-08 4.3661894e-08 -3.8678937e-08 4.7182121e-08 -389.27953 0 403003 -389.27953 -389.27953 -2.4136232e-08 3.2556639e-08 -1.995431e-08 -8.5011024e-08 -389.27953 0 Loop time of 0.813318 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277519294 -389.279532823 -389.279532823 Force two-norm initial, final = 0.47705 1.16492e-10 Force max component initial, final = 0.456888 1.02497e-10 Final line search alpha, max atom move = 1 1.02497e-10 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.676 | 0.676 | 0.676 | 0.0 | 83.12 Neigh | 0.029327 | 0.029327 | 0.029327 | 0.0 | 3.61 Comm | 0.025912 | 0.025912 | 0.025912 | 0.0 | 3.19 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.03 Modify | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.12 Other | | 0.08092 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 403003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403003 -389.32196 -389.32196 -61.077045 107.96315 30.309814 -321.5041 -389.32196 0 403100 -389.32308 -389.32308 0.14520097 -2.1464734 1.4483977 1.1336787 -389.32308 0 403200 -389.32308 -389.32308 -0.94985431 -0.84772496 -1.0191459 -0.98269209 -389.32308 0 403300 -389.32308 -389.32308 0.0057707017 0.0051514181 0.0063319614 0.0058287255 -389.32308 0 403400 -389.32308 -389.32308 -3.433365e-06 1.7780179e-05 2.2471614e-05 -5.0551889e-05 -389.32308 0 403500 -389.32308 -389.32308 2.4172354e-09 -2.3980237e-09 6.9343239e-10 8.9562976e-09 -389.32308 0 403569 -389.32308 -389.32308 -6.7434322e-10 -1.6348167e-09 1.3013375e-10 -5.183467e-10 -389.32308 0 Loop time of 0.517041 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 = -389.321957913 -389.323078804 -389.323078804 Force two-norm initial, final = 0.418279 3.11559e-12 Force max component initial, final = 0.387439 1.96936e-12 Final line search alpha, max atom move = 1 1.96936e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4169 | 0.4169 | 0.4169 | 0.0 | 80.63 Neigh | 0.032681 | 0.032681 | 0.032681 | 0.0 | 6.32 Comm | 0.01716 | 0.01716 | 0.01716 | 0.0 | 3.32 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.12 Other | | 0.04962 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403569 -389.34828 -389.34828 -51.984733 89.255051 8.8032766 -254.01253 -389.34828 0 403600 -389.34873 -389.34873 -10.639046 -7.1625064 -0.080240493 -24.674392 -389.34873 0 403700 -389.34878 -389.34878 -0.41054898 -0.47470927 -0.40402425 -0.35291343 -389.34878 0 403800 -389.34878 -389.34878 -0.067250032 -0.73102686 -0.095363006 0.62463978 -389.34878 0 403900 -389.34878 -389.34878 0.14630876 0.13138514 0.18303262 0.12450853 -389.34878 0 404000 -389.34878 -389.34878 0.086031863 0.057660169 0.07317316 0.12726226 -389.34878 0 404100 -389.34878 -389.34878 -2.3991265e-06 2.5328455e-05 -6.8867527e-05 3.6341693e-05 -389.34878 0 404200 -389.34878 -389.34878 -3.8951176e-05 -3.6763879e-05 -3.7364335e-05 -4.2725313e-05 -389.34878 0 404300 -389.34878 -389.34878 -3.3884597e-08 -1.325697e-07 2.720527e-08 3.7106401e-09 -389.34878 0 404400 -389.34878 -389.34878 3.7467342e-08 2.694033e-08 5.8870141e-08 2.6591555e-08 -389.34878 0 404500 -389.34878 -389.34878 -1.6923208e-08 -1.6284726e-08 -1.884188e-08 -1.5643018e-08 -389.34878 0 404536 -389.34878 -389.34878 -1.548575e-09 -1.4815554e-09 -1.1638992e-09 -2.0002704e-09 -389.34878 0 Loop time of 0.819827 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348284253 -389.348782656 -389.348782656 Force two-norm initial, final = 0.327285 4.57954e-12 Force max component initial, final = 0.306073 2.41092e-12 Final line search alpha, max atom move = 1 2.41092e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69256 | 0.69256 | 0.69256 | 0.0 | 84.48 Neigh | 0.018712 | 0.018712 | 0.018712 | 0.0 | 2.28 Comm | 0.025776 | 0.025776 | 0.025776 | 0.0 | 3.14 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.03 Modify | 0.00095677 | 0.00095677 | 0.00095677 | 0.0 | 0.12 Other | | 0.0816 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 404536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404536 -389.35478 -389.35478 -65.268316 29.007915 -22.108848 -202.70402 -389.35478 0 404600 -389.35498 -389.35498 7.5627991 -3.762022 5.8228034 20.627616 -389.35498 0 404700 -389.355 -389.355 -0.069674491 -0.13953517 0.24077101 -0.31025931 -389.355 0 404800 -389.355 -389.355 -0.12757148 -0.030685267 0.044946616 -0.3969758 -389.355 0 404900 -389.355 -389.355 0.023335562 0.0080553939 0.034352688 0.027598605 -389.355 0 405000 -389.355 -389.355 -7.4746709e-05 0.0002794811 -0.00058913337 8.5412141e-05 -389.355 0 405100 -389.355 -389.355 1.1504257e-06 1.3327285e-06 1.1072613e-06 1.0112873e-06 -389.355 0 405200 -389.355 -389.355 7.4208319e-11 1.6217556e-09 8.886458e-09 -1.0285589e-08 -389.355 0 405279 -389.355 -389.355 5.4504197e-10 -7.8763499e-13 -1.5316117e-10 1.7890747e-09 -389.355 0 Loop time of 0.683678 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354776905 -389.354998875 -389.354998875 Force two-norm initial, final = 0.24918 2.79345e-12 Force max component initial, final = 0.244228 2.15593e-12 Final line search alpha, max atom move = 1 2.15593e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55506 | 0.55506 | 0.55506 | 0.0 | 81.19 Neigh | 0.038416 | 0.038416 | 0.038416 | 0.0 | 5.62 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 3.27 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.12 Other | | 0.06688 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 88 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405279 -389.34036 -389.34036 -50.900506 -18.289502 -45.403519 -89.008498 -389.34036 0 405300 -389.3405 -389.3405 -7.7823829 -1.5599255 -5.2677042 -16.519519 -389.3405 0 405400 -389.34051 -389.34051 -0.55127444 -0.55642185 -0.39698698 -0.7004145 -389.34051 0 405500 -389.34051 -389.34051 0.00030587529 -0.00026707178 0.0076750818 -0.0064903842 -389.34051 0 405510 -389.34051 -389.34051 0.0019950817 0.00260538 0.0038618151 -0.00048194994 -389.34051 0 Loop time of 0.198324 on 1 procs for 231 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 = -389.340355891 -389.340507244 -389.340507244 Force two-norm initial, final = 0.131378 1.49426e-05 Force max component initial, final = 0.107232 4.65218e-06 Final line search alpha, max atom move = 1 4.65218e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16722 | 0.16722 | 0.16722 | 0.0 | 84.31 Neigh | 0.0048814 | 0.0048814 | 0.0048814 | 0.0 | 2.46 Comm | 0.0062239 | 0.0062239 | 0.0062239 | 0.0 | 3.14 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.03 Modify | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.11 Other | | 0.01972 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405510 -389.30378 -389.30378 -29.953788 -70.324172 -66.631708 47.094516 -389.30378 0 405600 -389.30433 -389.30433 1.4661949 1.9064195 1.6467769 0.84538846 -389.30433 0 405700 -389.30433 -389.30433 0.11550278 0.069800825 -0.038757742 0.31546527 -389.30433 0 405800 -389.30433 -389.30433 0.044662665 0.025827906 0.0018867267 0.10627336 -389.30433 0 405900 -389.30433 -389.30433 -0.0015207063 -0.020160929 0.0092037597 0.0063950508 -389.30433 0 405932 -389.30433 -389.30433 -0.0008398639 0.0013505537 -0.0014728618 -0.0023972837 -389.30433 0 Loop time of 0.37177 on 1 procs for 422 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30377555 -389.304329073 -389.304329073 Force two-norm initial, final = 0.161093 5.18633e-06 Force max component initial, final = 0.0847168 2.88756e-06 Final line search alpha, max atom move = 1 2.88756e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3099 | 0.3099 | 0.3099 | 0.0 | 83.36 Neigh | 0.013173 | 0.013173 | 0.013173 | 0.0 | 3.54 Comm | 0.011781 | 0.011781 | 0.011781 | 0.0 | 3.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.12 Other | | 0.0364 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405932 -389.24654 -389.24654 -5.5648161 -110.15414 -78.445482 171.90517 -389.24654 0 406000 -389.24782 -389.24782 -2.3777561 -1.1560361 -4.3405122 -1.6367201 -389.24782 0 406100 -389.24783 -389.24783 1.823879 1.3778187 2.0280829 2.0657353 -389.24783 0 406200 -389.24783 -389.24783 -0.12616196 -0.14092062 -0.082522909 -0.15504237 -389.24783 0 406300 -389.24783 -389.24783 -0.0099632069 -0.010819627 -0.011079528 -0.0079904666 -389.24783 0 406400 -389.24783 -389.24783 0.00024555069 0.00031790596 0.00022496263 0.0001937835 -389.24783 0 406500 -389.24783 -389.24783 2.7626263e-07 2.6446982e-07 3.0482185e-07 2.5949623e-07 -389.24783 0 406555 -389.24783 -389.24783 -2.4276897e-09 -4.8796523e-10 -7.0587899e-09 2.6368606e-10 -389.24783 0 Loop time of 0.550612 on 1 procs for 623 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 = -389.246544576 -389.247831041 -389.247831041 Force two-norm initial, final = 0.298266 2.23628e-11 Force max component initial, final = 0.20708 8.50351e-12 Final line search alpha, max atom move = 1 8.50351e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47027 | 0.47027 | 0.47027 | 0.0 | 85.41 Neigh | 0.00582 | 0.00582 | 0.00582 | 0.0 | 1.06 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 3.13 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.12 Other | | 0.05649 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406555 -389.17323 -389.17323 7.7942949 -137.19781 -88.489614 249.07031 -389.17323 0 406600 -389.17526 -389.17526 -3.962528 -2.2857821 -2.233648 -7.3681539 -389.17526 0 406700 -389.17528 -389.17528 -0.71306144 -0.35165717 -0.82002996 -0.96749721 -389.17528 0 406800 -389.17528 -389.17528 -0.20256533 -0.19163837 -0.22984164 -0.18621598 -389.17528 0 406900 -389.17528 -389.17528 -0.049411014 -0.044445015 -0.014690493 -0.089097535 -389.17528 0 407000 -389.17528 -389.17528 -9.809667e-06 -2.0794419e-05 -1.4547741e-05 5.9131589e-06 -389.17528 0 407100 -389.17528 -389.17528 3.208048e-07 5.6267885e-06 -2.6004788e-06 -2.0638953e-06 -389.17528 0 407169 -389.17528 -389.17528 6.3018872e-08 -1.1590947e-08 4.0643737e-07 -2.057898e-07 -389.17528 0 Loop time of 0.529411 on 1 procs for 614 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173230284 -389.175278274 -389.175278274 Force two-norm initial, final = 0.39912 5.54344e-10 Force max component initial, final = 0.300032 4.89633e-10 Final line search alpha, max atom move = 1 4.89633e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44256 | 0.44256 | 0.44256 | 0.0 | 83.59 Neigh | 0.01504 | 0.01504 | 0.01504 | 0.0 | 2.84 Comm | 0.017022 | 0.017022 | 0.017022 | 0.0 | 3.22 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.05403 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407169 -389.09006 -389.09006 41.972618 -121.47341 -70.536968 317.92823 -389.09006 0 407200 -389.09292 -389.09292 9.8344308 21.269118 0.67745017 7.5567238 -389.09292 0 407300 -389.09297 -389.09297 0.61640525 -0.016940633 -0.15644858 2.0226049 -389.09297 0 407400 -389.09298 -389.09298 0.25649805 1.249829 -0.041824722 -0.4385101 -389.09298 0 407500 -389.09298 -389.09298 -1.0553754 -1.3303555 -1.5769 -0.25887083 -389.09298 0 407600 -389.09298 -389.09298 -0.046960701 -0.059038021 -0.0034224932 -0.07842159 -389.09298 0 407700 -389.09298 -389.09298 -7.969556e-05 0.0014444134 -0.001989585 0.0003060849 -389.09298 0 407800 -389.09298 -389.09298 4.1506073e-07 -8.7227185e-06 6.2149294e-06 3.7529713e-06 -389.09298 0 407900 -389.09298 -389.09298 -1.3059137e-07 -1.2935389e-06 5.9808389e-08 8.4195645e-07 -389.09298 0 407996 -389.09298 -389.09298 5.2982664e-08 9.8184257e-08 1.5208762e-08 4.5554972e-08 -389.09298 0 Loop time of 0.751779 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 = -389.090064939 -389.092976113 -389.092976113 Force two-norm initial, final = 0.466014 1.31996e-10 Force max component initial, final = 0.382984 1.18309e-10 Final line search alpha, max atom move = 1 1.18309e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63295 | 0.63295 | 0.63295 | 0.0 | 84.19 Neigh | 0.017717 | 0.017717 | 0.017717 | 0.0 | 2.36 Comm | 0.02376 | 0.02376 | 0.02376 | 0.0 | 3.16 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.12 Other | | 0.07626 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407996 -389.00664 -389.00664 124.32549 -16.302137 -39.079054 428.35766 -389.00664 0 408000 -389.00836 -389.00836 -257.77932 -541.25765 -590.20261 358.12229 -389.00836 0 408100 -389.0107 -389.0107 -17.086694 -15.865617 -15.7857 -19.608765 -389.0107 0 408200 -389.01073 -389.01073 0.71363544 2.1176808 -0.46014732 0.4833728 -389.01073 0 408300 -389.01073 -389.01073 -0.26100567 0.085988102 -0.29715734 -0.57184776 -389.01073 0 408400 -389.01073 -389.01073 0.015894889 0.015157721 0.021419367 0.011107579 -389.01073 0 408500 -389.01073 -389.01073 0.0041943349 -0.00072288915 0.0082793389 0.0050265548 -389.01073 0 408598 -389.01073 -389.01073 0.00072152926 0.00084776194 0.00064738647 0.00066943938 -389.01073 0 Loop time of 0.552485 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006635686 -389.010728813 -389.010728813 Force two-norm initial, final = 0.567404 1.60869e-06 Force max component initial, final = 0.516054 1.02166e-06 Final line search alpha, max atom move = 1 1.02166e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44044 | 0.44044 | 0.44044 | 0.0 | 79.72 Neigh | 0.040809 | 0.040809 | 0.040809 | 0.0 | 7.39 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 3.29 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00062752 | 0.00062752 | 0.00062752 | 0.0 | 0.11 Other | | 0.05232 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408598 -388.93265 -388.93265 187.92121 124.98322 -45.412995 484.19341 -388.93265 0 408600 -388.93291 -388.93291 2.3565097 26.412872 72.085431 -91.428774 -388.93291 0 408700 -388.93685 -388.93685 1.5545643 1.2503204 2.1077311 1.3056413 -388.93685 0 408800 -388.93686 -388.93686 1.1053665 0.58312267 1.278922 1.4540549 -388.93686 0 408900 -388.93686 -388.93686 1.1863769 1.6029496 1.1834586 0.77272264 -388.93686 0 409000 -388.93686 -388.93686 0.3175201 0.24660265 0.25013655 0.45582111 -388.93686 0 409100 -388.93686 -388.93686 0.018698378 0.036107146 0.0027093475 0.017278642 -388.93686 0 409200 -388.93686 -388.93686 6.1679738e-07 2.0464914e-05 6.829254e-06 -2.5443776e-05 -388.93686 0 409300 -388.93686 -388.93686 -1.0525802e-06 -5.8867047e-07 -1.4278369e-06 -1.1412333e-06 -388.93686 0 409400 -388.93686 -388.93686 6.4152307e-09 2.7635851e-09 5.8977034e-09 1.0584404e-08 -388.93686 0 409428 -388.93686 -388.93686 6.748299e-09 -1.1844134e-08 6.2964564e-09 2.5792575e-08 -388.93686 0 Loop time of 0.768147 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932647428 -388.93686064 -388.93686064 Force two-norm initial, final = 0.643239 3.59598e-11 Force max component initial, final = 0.583463 3.10765e-11 Final line search alpha, max atom move = 1 3.10765e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61863 | 0.61863 | 0.61863 | 0.0 | 80.54 Neigh | 0.048776 | 0.048776 | 0.048776 | 0.0 | 6.35 Comm | 0.025159 | 0.025159 | 0.025159 | 0.0 | 3.28 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.12 Other | | 0.07449 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409428 -388.87116 -388.87116 215.65899 236.56628 -65.57813 475.98882 -388.87116 0 409500 -388.87469 -388.87469 12.868207 12.762785 1.2754165 24.566419 -388.87469 0 409600 -388.87485 -388.87485 -5.2252173 -7.006416 -4.7237234 -3.9455127 -388.87485 0 409700 -388.87485 -388.87485 -0.61590115 -0.31661477 0.14184936 -1.672938 -388.87485 0 409800 -388.87485 -388.87485 0.30464563 0.32287896 0.37084395 0.22021398 -388.87485 0 409900 -388.87485 -388.87485 0.096352783 0.10529318 0.10204875 0.081716424 -388.87485 0 410000 -388.87485 -388.87485 0.023158007 -0.034377661 -0.060391488 0.16424317 -388.87485 0 410100 -388.87485 -388.87485 0.00069897123 -0.0010984165 -0.0010800524 0.0042753826 -388.87485 0 410200 -388.87485 -388.87485 0.0037463907 0.0038270354 0.0042840029 0.0031281338 -388.87485 0 410300 -388.87485 -388.87485 -1.4115672e-07 5.751155e-06 -3.3085077e-06 -2.8661174e-06 -388.87485 0 410400 -388.87485 -388.87485 4.9645602e-09 7.0016834e-09 5.6982065e-09 2.1937907e-09 -388.87485 0 410425 -388.87485 -388.87485 -4.2222528e-08 -3.4904043e-08 -2.7446424e-08 -6.4317116e-08 -388.87485 0 Loop time of 0.919695 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.871155424 -388.874850362 -388.874850362 Force two-norm initial, final = 0.672083 9.70651e-11 Force max component initial, final = 0.57379 7.75258e-11 Final line search alpha, max atom move = 1 7.75258e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74679 | 0.74679 | 0.74679 | 0.0 | 81.20 Neigh | 0.051852 | 0.051852 | 0.051852 | 0.0 | 5.64 Comm | 0.02985 | 0.02985 | 0.02985 | 0.0 | 3.25 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.12 Other | | 0.08989 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 110 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410425 -388.82235 -388.82235 164.54668 205.25009 -88.611742 377.0017 -388.82235 0 410500 -388.82458 -388.82458 -2.1379391 -0.50563442 -1.8577008 -4.0504821 -388.82458 0 410600 -388.82463 -388.82463 0.15208764 0.29150575 0.39510283 -0.23034565 -388.82463 0 410700 -388.82463 -388.82463 0.022822212 0.029409907 0.019053406 0.020003324 -388.82463 0 410800 -388.82463 -388.82463 -0.0066974151 -0.0052770327 -0.0081635611 -0.0066516515 -388.82463 0 410844 -388.82463 -388.82463 8.4308437e-05 -0.00042923164 0.0006237921 5.8364859e-05 -388.82463 0 Loop time of 0.390678 on 1 procs for 419 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 = -388.822345503 -388.824629438 -388.824629438 Force two-norm initial, final = 0.545711 1.83768e-06 Force max component initial, final = 0.454669 7.52828e-07 Final line search alpha, max atom move = 1 7.52828e-07 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30675 | 0.30675 | 0.30675 | 0.0 | 78.52 Neigh | 0.03386 | 0.03386 | 0.03386 | 0.0 | 8.67 Comm | 0.013057 | 0.013057 | 0.013057 | 0.0 | 3.34 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.13 Other | | 0.03642 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 410844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410844 -388.78378 -388.78378 76.584706 70.9839 -102.8293 261.59952 -388.78378 0 410900 -388.78478 -388.78478 0.25738583 -3.3714833 4.0080024 0.13563838 -388.78478 0 411000 -388.78484 -388.78484 -0.11146503 -0.094763984 -0.11103404 -0.12859706 -388.78484 0 411100 -388.78484 -388.78484 -0.021958886 -0.027597308 -0.014374463 -0.023904886 -388.78484 0 411200 -388.78484 -388.78484 2.6458257e-05 2.6363414e-05 2.7268038e-05 2.5743318e-05 -388.78484 0 411300 -388.78484 -388.78484 8.4410306e-07 8.5490486e-07 8.3751345e-07 8.3989086e-07 -388.78484 0 411358 -388.78484 -388.78484 1.5704935e-09 -7.4612286e-09 1.3976549e-08 -1.8038395e-09 -388.78484 0 Loop time of 0.491304 on 1 procs for 514 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 = -388.783780573 -388.784839064 -388.784839064 Force two-norm initial, final = 0.359116 2.16137e-11 Force max component initial, final = 0.315612 1.68708e-11 Final line search alpha, max atom move = 1 1.68708e-11 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39447 | 0.39447 | 0.39447 | 0.0 | 80.29 Neigh | 0.031598 | 0.031598 | 0.031598 | 0.0 | 6.43 Comm | 0.016248 | 0.016248 | 0.016248 | 0.0 | 3.31 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04831 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 411358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411358 -388.75721 -388.75721 28.845685 -35.282465 -86.238577 208.0581 -388.75721 0 411400 -388.75769 -388.75769 -10.572272 -6.3630151 -12.370589 -12.983212 -388.75769 0 411500 -388.75776 -388.75776 -0.48218167 -0.080896146 -2.8246287 1.4589798 -388.75776 0 411600 -388.75776 -388.75776 -0.30644745 -0.56201571 -0.27131494 -0.086011709 -388.75776 0 411700 -388.75776 -388.75776 -0.033663082 0.054582514 -0.16637748 0.010805723 -388.75776 0 411800 -388.75776 -388.75776 -0.0037317825 0.0002589534 -0.0017807938 -0.0096735071 -388.75776 0 411900 -388.75776 -388.75776 -0.00010974188 0.0013217499 -0.0029058201 0.0012548445 -388.75776 0 411928 -388.75776 -388.75776 -6.1516652e-05 0.00041122756 -0.0010288902 0.00043311269 -388.75776 0 Loop time of 0.495245 on 1 procs for 570 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757207 -388.757759861 -388.757759861 Force two-norm initial, final = 0.279227 1.7492e-06 Force max component initial, final = 0.251078 1.24205e-06 Final line search alpha, max atom move = 1 1.24205e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40994 | 0.40994 | 0.40994 | 0.0 | 82.78 Neigh | 0.020345 | 0.020345 | 0.020345 | 0.0 | 4.11 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 3.19 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.11 Other | | 0.04849 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411928 -388.74741 -388.74741 50.199386 -3.0866766 -36.764712 190.44955 -388.74741 0 412000 -388.74776 -388.74776 0.4445072 -0.9769663 -4.3881818 6.6986697 -388.74776 0 412100 -388.74777 -388.74777 0.10827437 0.1231452 0.12485023 0.07682767 -388.74777 0 412200 -388.74777 -388.74777 0.0017689257 -0.0017366818 0.012494985 -0.0054515259 -388.74777 0 412300 -388.74777 -388.74777 -1.2540891e-05 0.00020749386 4.3673856e-05 -0.00028879039 -388.74777 0 412400 -388.74777 -388.74777 -4.3006628e-08 4.805525e-08 -2.5182653e-07 7.4751392e-08 -388.74777 0 412484 -388.74777 -388.74777 5.9577713e-09 -3.0520416e-08 -6.6659513e-09 5.5059681e-08 -388.74777 0 Loop time of 0.505335 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.747405515 -388.747767299 -388.747767299 Force two-norm initial, final = 0.236022 7.66345e-11 Force max component initial, final = 0.229866 6.64458e-11 Final line search alpha, max atom move = 1 6.64458e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41546 | 0.41546 | 0.41546 | 0.0 | 82.21 Neigh | 0.020975 | 0.020975 | 0.020975 | 0.0 | 4.15 Comm | 0.016646 | 0.016646 | 0.016646 | 0.0 | 3.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.12 Other | | 0.05156 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412484 -388.75748 -388.75748 95.990967 98.621755 27.300738 162.05041 -388.75748 0 412500 -388.75759 -388.75759 4.0168147 5.5562135 5.5578435 0.93638708 -388.75759 0 412600 -388.75766 -388.75766 -1.57902 -1.3634849 -1.7821475 -1.5914275 -388.75766 0 412700 -388.75766 -388.75766 0.028515525 -0.0040812284 0.082767977 0.0068598274 -388.75766 0 412800 -388.75766 -388.75766 -5.2988963e-05 0.00050155741 -3.1680559e-05 -0.00062884374 -388.75766 0 412900 -388.75766 -388.75766 -2.3039393e-08 8.9801953e-07 8.5506359e-08 -1.0526441e-06 -388.75766 0 413000 -388.75766 -388.75766 4.4813995e-09 5.9510217e-09 5.3522946e-09 2.1408822e-09 -388.75766 0 413079 -388.75766 -388.75766 1.3594082e-09 3.3931321e-09 2.3300106e-09 -1.644918e-09 -388.75766 0 Loop time of 0.517698 on 1 procs for 595 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757484459 -388.757656331 -388.757656331 Force two-norm initial, final = 0.23205 6.12651e-12 Force max component initial, final = 0.195623 4.09657e-12 Final line search alpha, max atom move = 1 4.09657e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42422 | 0.42422 | 0.42422 | 0.0 | 81.94 Neigh | 0.024315 | 0.024315 | 0.024315 | 0.0 | 4.70 Comm | 0.017522 | 0.017522 | 0.017522 | 0.0 | 3.38 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.12 Other | | 0.05087 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413079 -388.7834 -388.7834 98.143882 114.28762 73.975858 106.16817 -388.7834 0 413100 -388.78347 -388.78347 -4.7905726 17.32228 -26.356653 -5.3373453 -388.78347 0 413200 -388.78348 -388.78348 0.06679787 0.38281092 0.058421742 -0.24083905 -388.78348 0 413300 -388.78348 -388.78348 -0.20917828 -0.33427634 0.089381745 -0.38264025 -388.78348 0 413400 -388.78348 -388.78348 -0.032017133 0.013381473 -0.16577638 0.05634351 -388.78348 0 413500 -388.78348 -388.78348 0.0047850203 0.024788763 -0.0077745066 -0.0026591951 -388.78348 0 413600 -388.78348 -388.78348 7.2236011e-05 8.1956491e-05 6.4363869e-05 7.0387674e-05 -388.78348 0 413700 -388.78348 -388.78348 3.8887102e-09 -1.4278676e-08 -1.4776558e-08 4.0721364e-08 -388.78348 0 413800 -388.78348 -388.78348 1.4945572e-08 1.3770238e-08 1.674186e-08 1.4324618e-08 -388.78348 0 413828 -388.78348 -388.78348 -3.1022859e-09 -3.4030534e-09 -3.7826148e-09 -2.1211895e-09 -388.78348 0 Loop time of 0.606331 on 1 procs for 749 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 = -388.783401193 -388.783484464 -388.783484464 Force two-norm initial, final = 0.210287 7.80809e-12 Force max component initial, final = 0.13799 4.56769e-12 Final line search alpha, max atom move = 1 4.56769e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51899 | 0.51899 | 0.51899 | 0.0 | 85.59 Neigh | 0.0053942 | 0.0053942 | 0.0053942 | 0.0 | 0.89 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 3.27 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.06122 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 413828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413828 -388.81864 -388.81864 15.463556 -23.759374 85.919039 -15.768998 -388.81864 0 413900 -388.81891 -388.81891 3.1793538 2.947589 4.8705419 1.7199306 -388.81891 0 414000 -388.81891 -388.81891 -0.23595108 -0.28298681 0.019354417 -0.44422085 -388.81891 0 414100 -388.81891 -388.81891 0.15188786 0.34267766 -0.080855297 0.19384121 -388.81891 0 414200 -388.81891 -388.81891 0.00058321398 -0.071177114 0.084531702 -0.011604946 -388.81891 0 414300 -388.81891 -388.81891 8.0679171e-06 -5.4202296e-06 5.1629004e-05 -2.2005023e-05 -388.81891 0 414400 -388.81891 -388.81891 1.7038902e-05 1.8773689e-05 1.6575543e-05 1.5767475e-05 -388.81891 0 414500 -388.81891 -388.81891 -2.8490274e-08 -4.1025797e-08 -1.9241455e-08 -2.5203571e-08 -388.81891 0 414600 -388.81891 -388.81891 -1.2525725e-10 -1.2583735e-09 1.0915755e-09 -2.0897374e-10 -388.81891 0 414627 -388.81891 -388.81891 -3.0997996e-09 -3.6545996e-09 -7.0540445e-09 1.4092453e-09 -388.81891 0 Loop time of 0.65117 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 = -388.818644447 -388.81891324 -388.81891324 Force two-norm initial, final = 0.124221 9.90099e-12 Force max component initial, final = 0.103751 8.51694e-12 Final line search alpha, max atom move = 1 8.51694e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55542 | 0.55542 | 0.55542 | 0.0 | 85.30 Neigh | 0.00741 | 0.00741 | 0.00741 | 0.0 | 1.14 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 3.28 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.03 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.12 Other | | 0.06601 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414627 -388.85906 -388.85906 -92.212258 -174.64262 80.309441 -182.3036 -388.85906 0 414700 -388.86011 -388.86011 3.5797532 2.9091839 3.4640608 4.3660149 -388.86011 0 414800 -388.86013 -388.86013 0.20440215 0.38389737 -0.20581643 0.43512552 -388.86013 0 414900 -388.86013 -388.86013 -0.0096757498 0.16880259 0.066212568 -0.26404241 -388.86013 0 415000 -388.86013 -388.86013 -0.0028672893 -0.0065157608 0.0013927312 -0.0034788383 -388.86013 0 415100 -388.86013 -388.86013 4.2958679e-07 2.9952697e-06 -9.1049707e-06 7.3984613e-06 -388.86013 0 415200 -388.86013 -388.86013 1.6889293e-08 1.0377073e-08 5.1573882e-08 -1.1283076e-08 -388.86013 0 415212 -388.86013 -388.86013 -1.2450263e-09 1.2973637e-08 -8.4035968e-09 -8.3051194e-09 -388.86013 0 Loop time of 0.521039 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859058044 -388.860128892 -388.860128892 Force two-norm initial, final = 0.334392 2.2157e-11 Force max component initial, final = 0.220135 1.5666e-11 Final line search alpha, max atom move = 1 1.5666e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 83.45 Neigh | 0.014439 | 0.014439 | 0.014439 | 0.0 | 2.77 Comm | 0.017422 | 0.017422 | 0.017422 | 0.0 | 3.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.13 Other | | 0.05355 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415212 -388.9062 -388.9062 -184.07753 -244.73159 61.256416 -368.75743 -388.9062 0 415300 -388.90891 -388.90891 -48.952127 -27.962529 -44.539999 -74.353854 -388.90891 0 415400 -388.90894 -388.90894 1.7083058 1.4301323 1.3932194 2.3015657 -388.90894 0 415500 -388.90894 -388.90894 1.67574 1.0511272 2.5625333 1.4135597 -388.90894 0 415600 -388.90895 -388.90895 -0.50969533 -0.084132147 -1.2349947 -0.20995911 -388.90895 0 415700 -388.90895 -388.90895 -0.10812501 -0.19414916 -0.11822086 -0.012005021 -388.90895 0 415800 -388.90895 -388.90895 0.033983782 0.072064632 0.053402372 -0.023515659 -388.90895 0 415900 -388.90895 -388.90895 -0.0082437194 0.026579734 -0.060035894 0.0087250016 -388.90895 0 416000 -388.90895 -388.90895 0.00016480087 0.0051005875 -0.0027219026 -0.0018842823 -388.90895 0 416100 -388.90895 -388.90895 4.2637494e-05 1.670382e-05 8.0296573e-05 3.0912088e-05 -388.90895 0 416200 -388.90895 -388.90895 7.7911952e-09 -1.4152032e-08 1.3104995e-09 3.6215118e-08 -388.90895 0 416300 -388.90895 -388.90895 5.9503125e-10 2.2594781e-09 -4.5470793e-10 -1.967641e-11 -388.90895 0 416399 -388.90895 -388.90895 -3.8640471e-10 -3.8994217e-09 2.4281795e-09 3.1202808e-10 -388.90895 0 Loop time of 0.995531 on 1 procs for 1187 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 = -388.90620108 -388.908949019 -388.908949019 Force two-norm initial, final = 0.557616 5.98121e-12 Force max component initial, final = 0.445185 4.70697e-12 Final line search alpha, max atom move = 1 4.70697e-12 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8138 | 0.8138 | 0.8138 | 0.0 | 81.75 Neigh | 0.049824 | 0.049824 | 0.049824 | 0.0 | 5.00 Comm | 0.034097 | 0.034097 | 0.034097 | 0.0 | 3.43 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.03 Modify | 0.0011728 | 0.0011728 | 0.0011728 | 0.0 | 0.12 Other | | 0.09638 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416399 -388.96546 -388.96546 -214.59968 -206.13638 43.287182 -480.94983 -388.96546 0 416400 -388.96559 -388.96559 146.40258 150.06307 293.18126 -4.0365983 -388.96559 0 416500 -388.96951 -388.96951 -48.674239 -51.97432 -42.606518 -51.441879 -388.96951 0 416600 -388.96953 -388.96953 0.21478897 -0.049321411 0.78328569 -0.08959737 -388.96953 0 416700 -388.96953 -388.96953 0.032126402 -0.11866348 0.10451894 0.11052375 -388.96953 0 416800 -388.96953 -388.96953 0.0062183899 0.064561975 -0.10585888 0.059952072 -388.96953 0 416900 -388.96953 -388.96953 0.00097316748 0.00082831397 0.0010985961 0.0009925924 -388.96953 0 417000 -388.96953 -388.96953 2.9340433e-06 1.8210967e-05 -4.8294629e-06 -4.5793742e-06 -388.96953 0 417100 -388.96953 -388.96953 -1.212286e-08 -1.3186529e-08 8.4611009e-10 -2.402816e-08 -388.96953 0 417116 -388.96953 -388.96953 -5.817643e-09 4.1494537e-10 -6.2633224e-09 -1.1604552e-08 -388.96953 0 Loop time of 0.658825 on 1 procs for 717 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 = -388.96545867 -388.969532027 -388.969532027 Force two-norm initial, final = 0.656651 1.95483e-11 Force max component initial, final = 0.580396 1.40057e-11 Final line search alpha, max atom move = 1 1.40057e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52846 | 0.52846 | 0.52846 | 0.0 | 80.21 Neigh | 0.042201 | 0.042201 | 0.042201 | 0.0 | 6.41 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 3.44 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.11 Other | | 0.0646 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417116 -389.0376 -389.0376 -205.26969 -118.01062 31.119099 -528.91754 -389.0376 0 417200 -389.04239 -389.04239 -14.360034 -10.743248 15.748242 -48.085097 -389.04239 0 417300 -389.04241 -389.04241 -0.24905272 -0.30301426 -0.59993684 0.15579293 -389.04241 0 417400 -389.04241 -389.04241 -0.57947892 -0.42167369 -0.36856709 -0.948196 -389.04241 0 417500 -389.04241 -389.04241 0.26370434 0.24958456 0.26997471 0.27155374 -389.04241 0 417584 -389.04241 -389.04241 -0.0072676442 -0.04438891 0.037203808 -0.01461783 -389.04241 0 Loop time of 0.399742 on 1 procs for 468 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.037603096 -389.042413581 -389.042413581 Force two-norm initial, final = 0.683423 7.39632e-05 Force max component initial, final = 0.637994 5.35236e-05 Final line search alpha, max atom move = 1 5.35236e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32336 | 0.32336 | 0.32336 | 0.0 | 80.89 Neigh | 0.024968 | 0.024968 | 0.024968 | 0.0 | 6.25 Comm | 0.012964 | 0.012964 | 0.012964 | 0.0 | 3.24 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.12 Other | | 0.0379 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3612 ave 3612 max 3612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417584 -389.11929 -389.11929 -181.88242 -31.789567 26.984142 -540.84184 -389.11929 0 417600 -389.1234 -389.1234 80.780818 -53.712841 82.518263 213.53703 -389.1234 0 417700 -389.12399 -389.12399 5.6601038 10.97275 8.5295656 -2.5220043 -389.12399 0 417800 -389.12401 -389.12401 -0.98318591 -5.0699013 -2.2217644 4.3421079 -389.12401 0 417900 -389.12401 -389.12401 -0.40554649 -0.53412956 -0.53660795 -0.14590197 -389.12401 0 418000 -389.12401 -389.12401 0.044830894 0.15056992 0.014178507 -0.030255746 -389.12401 0 418100 -389.12401 -389.12401 0.14607111 0.18690643 0.22912398 0.022182926 -389.12401 0 418200 -389.12401 -389.12401 0.016078133 -0.025913642 0.18301739 -0.10886935 -389.12401 0 418300 -389.12401 -389.12401 -0.027829876 -0.064134563 0.0042286408 -0.023583708 -389.12401 0 418350 -389.12401 -389.12401 0.0017501247 0.00081834045 0.0026290699 0.0018029637 -389.12401 0 Loop time of 0.758392 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119286718 -389.124009319 -389.124009319 Force two-norm initial, final = 0.685636 5.23368e-06 Force max component initial, final = 0.652114 3.16843e-06 Final line search alpha, max atom move = 1 3.16843e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55669 | 0.55669 | 0.55669 | 0.0 | 73.40 Neigh | 0.10234 | 0.10234 | 0.10234 | 0.0 | 13.49 Comm | 0.027906 | 0.027906 | 0.027906 | 0.0 | 3.68 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.03 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.10 Other | | 0.07047 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 418350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418350 -389.20136 -389.20136 -133.60502 50.29454 42.752977 -493.86259 -389.20136 0 418400 -389.20471 -389.20471 -14.251129 -51.971644 -8.9576355 18.175892 -389.20471 0 418500 -389.20489 -389.20489 6.27536 12.707236 4.712075 1.4067689 -389.20489 0 418600 -389.20489 -389.20489 0.41887829 0.3844972 -0.0084943016 0.88063197 -389.20489 0 418700 -389.20489 -389.20489 0.31121577 0.70477179 -0.040782042 0.26965755 -389.20489 0 418800 -389.20489 -389.20489 -0.0048478423 0.010606908 -0.0066114202 -0.018539015 -389.20489 0 418900 -389.20489 -389.20489 3.4642383e-06 -0.00043660821 0.00089122155 -0.00044422062 -389.20489 0 419000 -389.20489 -389.20489 5.4371843e-08 1.1311144e-06 -4.3447367e-08 -9.2455147e-07 -389.20489 0 419100 -389.20489 -389.20489 2.042418e-07 1.6828509e-07 2.3076536e-07 2.1367496e-07 -389.20489 0 419144 -389.20489 -389.20489 7.2545291e-09 4.0274709e-09 9.8861308e-09 7.8499856e-09 -389.20489 0 Loop time of 0.738493 on 1 procs for 794 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 = -389.201358042 -389.204889636 -389.204889636 Force two-norm initial, final = 0.62713 2.01352e-11 Force max component initial, final = 0.595288 1.19122e-11 Final line search alpha, max atom move = 1 1.19122e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5727 | 0.5727 | 0.5727 | 0.0 | 77.55 Neigh | 0.068843 | 0.068843 | 0.068843 | 0.0 | 9.32 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 3.46 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.13 Other | | 0.07034 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 147 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 : 419144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419144 -389.27391 -389.27391 -129.53554 58.943542 25.022578 -472.57273 -389.27391 0 419200 -389.27663 -389.27663 -14.653919 -19.188806 -14.769255 -10.003697 -389.27663 0 419300 -389.2767 -389.2767 -0.0033258633 -0.43911093 -0.018330911 0.44746425 -389.2767 0 419400 -389.27671 -389.27671 -0.13406521 -0.17892259 -0.049720878 -0.17355217 -389.27671 0 419500 -389.27671 -389.27671 0.0043319886 0.004276141 0.0043999339 0.004319891 -389.27671 0 419600 -389.27671 -389.27671 2.8194415e-08 -2.932068e-07 9.9939392e-10 3.7679066e-07 -389.27671 0 419700 -389.27671 -389.27671 9.6607174e-09 2.0317342e-08 2.3060776e-08 -1.4395966e-08 -389.27671 0 419733 -389.27671 -389.27671 -2.6230134e-09 -2.7603427e-09 1.995298e-09 -7.1039954e-09 -389.27671 0 Loop time of 0.485046 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.273905031 -389.27670573 -389.27670573 Force two-norm initial, final = 0.595034 1.24206e-11 Force max component initial, final = 0.569511 8.56457e-12 Final line search alpha, max atom move = 1 8.56457e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41069 | 0.41069 | 0.41069 | 0.0 | 84.67 Neigh | 0.0086563 | 0.0086563 | 0.0086563 | 0.0 | 1.78 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.18 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04955 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419733 -389.33157 -389.33157 -131.27519 42.137597 -5.722021 -430.24116 -389.33157 0 419800 -389.33357 -389.33357 -0.1408814 6.1083516 8.7676957 -15.298692 -389.33357 0 419900 -389.3336 -389.3336 1.6198163 1.3885458 1.4393984 2.0315047 -389.3336 0 420000 -389.3336 -389.3336 1.1038645 1.3072338 1.1555697 0.84879022 -389.3336 0 420100 -389.3336 -389.3336 -0.15292292 -0.31111179 0.18741504 -0.33507201 -389.3336 0 420200 -389.3336 -389.3336 0.0029030259 0.01337066 -0.017760128 0.013098546 -389.3336 0 420300 -389.3336 -389.3336 5.6504879e-05 5.8444954e-05 4.9142366e-05 6.1927318e-05 -389.3336 0 420400 -389.3336 -389.3336 2.4986571e-06 -1.4830199e-06 1.5759386e-05 -6.7803949e-06 -389.3336 0 420500 -389.3336 -389.3336 -7.9470731e-09 -9.6105224e-08 1.3465535e-07 -6.2391347e-08 -389.3336 0 420565 -389.3336 -389.3336 1.7053476e-09 4.0960634e-09 -1.9567853e-09 2.9767648e-09 -389.3336 0 Loop time of 0.721381 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331572163 -389.333600574 -389.333600574 Force two-norm initial, final = 0.534911 8.62511e-12 Force max component initial, final = 0.5184 4.93321e-12 Final line search alpha, max atom move = 1 4.93321e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59106 | 0.59106 | 0.59106 | 0.0 | 81.93 Neigh | 0.031384 | 0.031384 | 0.031384 | 0.0 | 4.35 Comm | 0.024229 | 0.024229 | 0.024229 | 0.0 | 3.36 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.0737 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420565 -389.37081 -389.37081 -142.4858 -16.275234 -40.776818 -370.40536 -389.37081 0 420600 -389.37201 -389.37201 -9.1984447 -20.340347 -6.2697019 -0.98528504 -389.37201 0 420700 -389.37215 -389.37215 3.4735636 3.2506662 3.315994 3.8540306 -389.37215 0 420800 -389.37215 -389.37215 -0.027428375 -0.0039318673 0.053947705 -0.13230096 -389.37215 0 420900 -389.37215 -389.37215 -0.0043072428 0.13877009 -0.046953206 -0.10473862 -389.37215 0 421000 -389.37215 -389.37215 -0.00031384406 4.4815727e-05 0.0041751052 -0.0051614531 -389.37215 0 421027 -389.37215 -389.37215 -1.1406364e-05 0.00098123603 -0.001776998 0.00076154291 -389.37215 0 Loop time of 0.402701 on 1 procs for 462 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 = -389.370805595 -389.372151026 -389.372151026 Force two-norm initial, final = 0.45799 3.2398e-06 Force max component initial, final = 0.446219 2.14009e-06 Final line search alpha, max atom move = 1 2.14009e-06 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31762 | 0.31762 | 0.31762 | 0.0 | 78.87 Neigh | 0.032486 | 0.032486 | 0.032486 | 0.0 | 8.07 Comm | 0.013713 | 0.013713 | 0.013713 | 0.0 | 3.41 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.03 Modify | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.11 Other | | 0.03835 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421027 -389.39006 -389.39006 -135.72698 -63.428142 -68.941876 -274.81092 -389.39006 0 421100 -389.3906 -389.3906 -0.45136876 8.3681955 7.7200854 -17.442387 -389.3906 0 421200 -389.39064 -389.39064 2.7282518 6.7809055 6.4963756 -5.0925257 -389.39064 0 421300 -389.39065 -389.39065 1.5720739 1.5147237 1.5131754 1.6883227 -389.39065 0 421400 -389.39065 -389.39065 0.12720788 0.48956693 -0.18765586 0.079712554 -389.39065 0 421500 -389.39065 -389.39065 -0.050219575 -0.040005626 0.0010403365 -0.11169344 -389.39065 0 421600 -389.39065 -389.39065 -0.012445295 0.085848597 -0.095675634 -0.027508848 -389.39065 0 421700 -389.39065 -389.39065 -0.030361849 -0.019936476 -0.021332497 -0.049816575 -389.39065 0 421800 -389.39065 -389.39065 -0.00059568154 -0.0013216509 0.0045182171 -0.0049836108 -389.39065 0 421900 -389.39065 -389.39065 2.0071179e-06 1.9119189e-06 2.4094639e-06 1.6999708e-06 -389.39065 0 422000 -389.39065 -389.39065 1.2110005e-07 3.2716802e-07 -2.0968235e-08 5.7100367e-08 -389.39065 0 422100 -389.39065 -389.39065 -8.7090521e-09 -2.39987e-09 -4.1082586e-09 -1.9619028e-08 -389.39065 0 422158 -389.39065 -389.39065 -5.8616221e-09 -1.4512565e-09 4.7128875e-09 -2.0846497e-08 -389.39065 0 Loop time of 1.02599 on 1 procs for 1131 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 = -389.390057824 -389.390646732 -389.390646732 Force two-norm initial, final = 0.353073 2.66326e-11 Force max component initial, final = 0.330988 2.5111e-11 Final line search alpha, max atom move = 1 2.5111e-11 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79815 | 0.79815 | 0.79815 | 0.0 | 77.79 Neigh | 0.093048 | 0.093048 | 0.093048 | 0.0 | 9.07 Comm | 0.035467 | 0.035467 | 0.035467 | 0.0 | 3.46 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.12 Other | | 0.09781 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 218 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 : 422158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422158 -389.38724 -389.38724 -90.757437 -95.773478 -82.399016 -94.099816 -389.38724 0 422200 -389.38729 -389.38729 -1.0488387 5.9299468 -0.23313663 -8.8433262 -389.38729 0 422300 -389.3873 -389.3873 0.24337254 0.22901308 0.26567261 0.23543193 -389.3873 0 422400 -389.3873 -389.3873 0.11457232 0.074927956 0.14777358 0.12101542 -389.3873 0 422500 -389.3873 -389.3873 0.1770344 0.2491651 0.10340649 0.1785316 -389.3873 0 422600 -389.3873 -389.3873 -0.030380876 -0.016133899 -0.045127617 -0.029881112 -389.3873 0 422700 -389.3873 -389.3873 -0.0072528629 0.034413469 -0.052236028 -0.0039360302 -389.3873 0 422800 -389.3873 -389.3873 -0.0079868575 -0.0069847272 -0.010741201 -0.0062346442 -389.3873 0 422867 -389.3873 -389.3873 -8.3111022e-06 -0.00076823723 0.00090323176 -0.00015992783 -389.3873 0 Loop time of 0.600084 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.38723618 -389.387297135 -389.387297135 Force two-norm initial, final = 0.191081 1.76992e-06 Force max component initial, final = 0.115329 1.08755e-06 Final line search alpha, max atom move = 1 1.08755e-06 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51025 | 0.51025 | 0.51025 | 0.0 | 85.03 Neigh | 0.0070806 | 0.0070806 | 0.0070806 | 0.0 | 1.18 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.19 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.13 Other | | 0.0627 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422867 -389.3603 -389.3603 -44.430502 -132.41939 -86.801624 85.929503 -389.3603 0 422900 -389.36069 -389.36069 -0.26185758 -2.3753449 0.18514428 1.4046279 -389.36069 0 423000 -389.3607 -389.3607 0.073249554 0.39763357 -0.39925061 0.2213657 -389.3607 0 423100 -389.3607 -389.3607 0.3300022 0.35102058 0.3600142 0.27897182 -389.3607 0 423200 -389.3607 -389.3607 0.022515577 0.028930456 0.014289901 0.024326375 -389.3607 0 423300 -389.3607 -389.3607 -0.019903167 -0.004981252 -0.017260027 -0.037468222 -389.3607 0 423400 -389.3607 -389.3607 8.2749672e-06 6.3042829e-06 6.0964643e-06 1.2424154e-05 -389.3607 0 423500 -389.3607 -389.3607 -5.1164971e-09 -4.6154215e-07 1.1403549e-06 -6.9416226e-07 -389.3607 0 423600 -389.3607 -389.3607 1.0779687e-07 6.4213967e-08 1.536397e-07 1.0553694e-07 -389.3607 0 423700 -389.3607 -389.3607 -2.2688332e-09 2.8396826e-09 -1.2877018e-08 3.2308359e-09 -389.3607 0 423767 -389.3607 -389.3607 -6.4447594e-10 -3.1520891e-11 -7.0784767e-11 -1.8311222e-09 -389.3607 0 Loop time of 0.77181 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360295373 -389.360696866 -389.360696866 Force two-norm initial, final = 0.229683 3.34606e-12 Force max component initial, final = 0.159439 2.20425e-12 Final line search alpha, max atom move = 1 2.20425e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65723 | 0.65723 | 0.65723 | 0.0 | 85.15 Neigh | 0.0072742 | 0.0072742 | 0.0072742 | 0.0 | 0.94 Comm | 0.024615 | 0.024615 | 0.024615 | 0.0 | 3.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.12 Other | | 0.08157 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423767 -389.31233 -389.31233 17.434403 -108.12924 -71.011771 231.44422 -389.31233 0 423800 -389.31355 -389.31355 9.9392873 5.3647987 6.6738095 17.779254 -389.31355 0 423900 -389.31357 -389.31357 4.5208103 2.4359458 4.1396464 6.9868388 -389.31357 0 424000 -389.31357 -389.31357 0.18474031 2.3199028 -1.3483877 -0.41729418 -389.31357 0 424100 -389.31358 -389.31358 -0.20133827 -1.1383102 0.69232057 -0.15802514 -389.31358 0 424200 -389.31358 -389.31358 -0.046525433 0.073284238 -0.15344228 -0.059418254 -389.31358 0 424300 -389.31358 -389.31358 -0.001758404 -0.0066909177 0.0061440585 -0.0047283529 -389.31358 0 424400 -389.31358 -389.31358 -1.6705333e-05 -1.251737e-05 -1.8708225e-05 -1.8890405e-05 -389.31358 0 424468 -389.31358 -389.31358 -1.3887939e-06 -1.3803983e-06 -1.5019608e-06 -1.2840228e-06 -389.31358 0 Loop time of 0.616946 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312330617 -389.313577109 -389.313577109 Force two-norm initial, final = 0.344092 3.31645e-09 Force max component initial, final = 0.278654 1.80852e-09 Final line search alpha, max atom move = 1 1.80852e-09 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50876 | 0.50876 | 0.50876 | 0.0 | 82.47 Neigh | 0.024269 | 0.024269 | 0.024269 | 0.0 | 3.93 Comm | 0.020265 | 0.020265 | 0.020265 | 0.0 | 3.28 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.12 Other | | 0.06277 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 424468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424468 -389.24989 -389.24989 70.602211 -61.926696 -39.03117 312.7645 -389.24989 0 424500 -389.25195 -389.25195 -41.796179 -42.481499 -41.914189 -40.99285 -389.25195 0 424600 -389.25201 -389.25201 0.57719839 0.51513244 0.68220852 0.53425421 -389.25201 0 424700 -389.25201 -389.25201 0.12485581 -0.48198832 1.0447087 -0.18815292 -389.25201 0 424800 -389.25201 -389.25201 0.058288694 0.11833791 -0.048680877 0.10520905 -389.25201 0 424900 -389.25201 -389.25201 0.00044363661 -0.0090819664 0.00093316651 0.0094797097 -389.25201 0 425000 -389.25201 -389.25201 1.0337001e-05 5.5078077e-05 3.1298568e-05 -5.5365641e-05 -389.25201 0 425100 -389.25201 -389.25201 3.9608615e-05 3.2977336e-05 4.4906149e-05 4.0942362e-05 -389.25201 0 425111 -389.25201 -389.25201 -1.4894389e-07 -1.700852e-06 1.3359967e-06 -8.1976363e-08 -389.25201 0 Loop time of 0.584119 on 1 procs for 643 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249885983 -389.252013976 -389.252013976 Force two-norm initial, final = 0.42251 6.02459e-09 Force max component initial, final = 0.376572 2.04838e-09 Final line search alpha, max atom move = 1 2.04838e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4776 | 0.4776 | 0.4776 | 0.0 | 81.76 Neigh | 0.028199 | 0.028199 | 0.028199 | 0.0 | 4.83 Comm | 0.019257 | 0.019257 | 0.019257 | 0.0 | 3.30 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.12 Other | | 0.05825 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425111 -389.20188 -389.20188 137.74964 23.197988 59.197808 330.85313 -389.20188 0 425200 -389.20309 -389.20309 -3.1975115 2.5379197 -0.88232428 -11.24813 -389.20309 0 425300 -389.2031 -389.2031 0.08276748 0.072075628 0.094350528 0.081876284 -389.2031 0 425400 -389.2031 -389.2031 0.00099618896 0.00058207152 0.0024058122 6.8314713e-07 -389.2031 0 425500 -389.2031 -389.2031 0.0002621426 -0.0012923132 0.00071730443 0.0013614366 -389.2031 0 425600 -389.2031 -389.2031 -6.1336988e-09 4.9361788e-08 1.5276977e-07 -2.2053266e-07 -389.2031 0 425676 -389.2031 -389.2031 2.1432995e-08 2.6659922e-08 2.0552242e-08 1.7086819e-08 -389.2031 0 Loop time of 0.496964 on 1 procs for 565 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.201878896 -389.203096066 -389.203096066 Force two-norm initial, final = 0.420965 5.18359e-11 Force max component initial, final = 0.39839 3.21114e-11 Final line search alpha, max atom move = 1 3.21114e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41089 | 0.41089 | 0.41089 | 0.0 | 82.68 Neigh | 0.019181 | 0.019181 | 0.019181 | 0.0 | 3.86 Comm | 0.016108 | 0.016108 | 0.016108 | 0.0 | 3.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.12 Other | | 0.05003 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425676 -389.12455 -389.12455 74.149518 -60.910359 -52.741103 336.10002 -389.12455 0 425700 -389.12727 -389.12727 -36.003269 -42.875724 -39.474333 -25.659748 -389.12727 0 425800 -389.12738 -389.12738 1.2344051 2.5086061 4.6054281 -3.410819 -389.12738 0 425900 -389.12738 -389.12738 -0.14276549 -0.67245156 0.34762495 -0.10346987 -389.12738 0 426000 -389.12738 -389.12738 -0.17852427 -0.1053109 -0.36146671 -0.068795217 -389.12738 0 426100 -389.12738 -389.12738 6.1569704e-05 0.0058204065 0.00089193517 -0.0065276326 -389.12738 0 426200 -389.12738 -389.12738 1.033032e-06 6.6204989e-06 -1.944697e-06 -1.576706e-06 -389.12738 0 426253 -389.12738 -389.12738 -1.0046417e-05 -1.095087e-05 -1.0831573e-05 -8.356808e-06 -389.12738 0 Loop time of 0.509876 on 1 procs for 577 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 = -389.124549727 -389.127375891 -389.127375891 Force two-norm initial, final = 0.461787 2.11247e-08 Force max component initial, final = 0.404781 1.3192e-08 Final line search alpha, max atom move = 1 1.3192e-08 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41717 | 0.41717 | 0.41717 | 0.0 | 81.82 Neigh | 0.025064 | 0.025064 | 0.025064 | 0.0 | 4.92 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 3.28 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.0502 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 59 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426253 -389.04907 -389.04907 128.91253 39.344909 -59.575136 406.96782 -389.04907 0 426300 -389.05243 -389.05243 2.390963 -3.3956155 -12.821657 23.390161 -389.05243 0 426400 -389.05248 -389.05248 -1.6940995 -1.511672 -2.3708932 -1.1997333 -389.05248 0 426500 -389.05248 -389.05248 -0.27066805 -0.3430858 -0.19447184 -0.2744465 -389.05248 0 426600 -389.05248 -389.05248 -0.014350816 -0.068757728 0.025225293 0.00047998797 -389.05248 0 426700 -389.05248 -389.05248 0.0044039908 0.0032855127 0.014320418 -0.0043939578 -389.05248 0 426800 -389.05248 -389.05248 7.8377753e-05 -0.00029925517 0.00028152511 0.00025286332 -389.05248 0 426900 -389.05248 -389.05248 -8.9159137e-07 -2.8719223e-06 -1.5566426e-06 1.7537908e-06 -389.05248 0 427000 -389.05248 -389.05248 4.4991182e-08 1.2445464e-07 1.4472024e-07 -1.3420133e-07 -389.05248 0 427033 -389.05248 -389.05248 1.0485956e-07 1.1683169e-07 1.4142312e-07 5.6323859e-08 -389.05248 0 Loop time of 0.703836 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049067962 -389.052475532 -389.052475532 Force two-norm initial, final = 0.539903 2.92716e-10 Force max component initial, final = 0.49019 1.70413e-10 Final line search alpha, max atom move = 1 1.70413e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57284 | 0.57284 | 0.57284 | 0.0 | 81.39 Neigh | 0.037253 | 0.037253 | 0.037253 | 0.0 | 5.29 Comm | 0.023052 | 0.023052 | 0.023052 | 0.0 | 3.28 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.11 Other | | 0.06971 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427033 -388.98173 -388.98173 172.87038 152.43033 -74.343921 440.52474 -388.98173 0 427100 -388.98496 -388.98496 0.32145998 -5.9113191 4.3993862 2.4763129 -388.98496 0 427200 -388.98498 -388.98498 0.98046272 -0.06677052 1.0962188 1.9119399 -388.98498 0 427300 -388.98498 -388.98498 1.8135163 4.3541518 -0.020573711 1.1069708 -388.98498 0 427400 -388.98498 -388.98498 0.15166835 0.16059455 0.088735991 0.20567451 -388.98498 0 427500 -388.98498 -388.98498 0.0017008514 -0.0042710968 0.004534495 0.004839156 -388.98498 0 427600 -388.98498 -388.98498 -8.3969178e-06 -8.4196198e-06 -1.0691483e-05 -6.0796505e-06 -388.98498 0 427700 -388.98498 -388.98498 -1.2713821e-06 -1.1255698e-06 -3.9867716e-07 -2.2898992e-06 -388.98498 0 427701 -388.98498 -388.98498 -2.1753329e-09 -1.0131391e-07 5.3678053e-08 4.1109857e-08 -388.98498 0 Loop time of 0.578515 on 1 procs for 668 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 = -388.981727317 -388.984984143 -388.984984143 Force two-norm initial, final = 0.599433 2.48631e-10 Force max component initial, final = 0.530731 1.22081e-10 Final line search alpha, max atom move = 1 1.22081e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47802 | 0.47802 | 0.47802 | 0.0 | 82.63 Neigh | 0.023957 | 0.023957 | 0.023957 | 0.0 | 4.14 Comm | 0.01859 | 0.01859 | 0.01859 | 0.0 | 3.21 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.12 Other | | 0.05707 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 55 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 : 427701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427701 -388.92566 -388.92566 171.53596 199.91998 -87.996263 402.68417 -388.92566 0 427800 -388.92801 -388.92801 -13.608025 -29.938619 -9.3918303 -1.4936245 -388.92801 0 427900 -388.92805 -388.92805 0.11572191 0.69228741 -0.37649327 0.031371603 -388.92805 0 428000 -388.92805 -388.92805 -0.6129267 -0.5271419 -1.8238112 0.51217299 -388.92805 0 428100 -388.92805 -388.92805 0.41774028 0.44608485 0.41714085 0.38999514 -388.92805 0 428200 -388.92805 -388.92805 0.030846486 0.00056760755 0.038196944 0.053774906 -388.92805 0 428300 -388.92805 -388.92805 0.0083514263 0.0076121186 0.008699896 0.0087422643 -388.92805 0 428400 -388.92805 -388.92805 0.00049718882 0.00062710936 0.00044951864 0.00041493847 -388.92805 0 428440 -388.92805 -388.92805 -8.3294841e-07 -2.8986387e-07 -2.9016991e-07 -1.9188114e-06 -388.92805 0 Loop time of 0.660533 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925656967 -388.928049402 -388.928049402 Force two-norm initial, final = 0.571841 1.45887e-07 Force max component initial, final = 0.485301 3.88686e-08 Final line search alpha, max atom move = 1 3.88686e-08 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52636 | 0.52636 | 0.52636 | 0.0 | 79.69 Neigh | 0.047601 | 0.047601 | 0.047601 | 0.0 | 7.21 Comm | 0.022041 | 0.022041 | 0.022041 | 0.0 | 3.34 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.06368 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428440 -388.88082 -388.88082 111.90907 125.82048 -95.193219 305.09995 -388.88082 0 428500 -388.882 -388.882 4.0266338 -5.0198617 11.611898 5.4878654 -388.882 0 428600 -388.88205 -388.88205 -0.013520749 1.4558069 -0.69671108 -0.79965808 -388.88205 0 428700 -388.88205 -388.88205 0.05439322 -0.46625258 0.57282631 0.056605927 -388.88205 0 428800 -388.88205 -388.88205 -0.38122016 -0.35425021 -0.61893506 -0.17047519 -388.88205 0 428900 -388.88205 -388.88205 -0.00052825935 5.3014611e-05 -0.00084871347 -0.0007890792 -388.88205 0 429000 -388.88205 -388.88205 -7.861664e-05 -8.8447348e-05 -6.6017845e-05 -8.1384728e-05 -388.88205 0 429100 -388.88205 -388.88205 -3.432381e-07 2.3185674e-07 -7.5568035e-07 -5.0589069e-07 -388.88205 0 429153 -388.88205 -388.88205 -3.7435355e-08 -3.8541714e-08 -4.6594244e-08 -2.7170108e-08 -388.88205 0 Loop time of 0.628268 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.880816463 -388.882048301 -388.882048301 Force two-norm initial, final = 0.425421 8.03123e-11 Force max component initial, final = 0.36782 5.62022e-11 Final line search alpha, max atom move = 1 5.62022e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51585 | 0.51585 | 0.51585 | 0.0 | 82.11 Neigh | 0.02865 | 0.02865 | 0.02865 | 0.0 | 4.56 Comm | 0.020392 | 0.020392 | 0.020392 | 0.0 | 3.25 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.12 Other | | 0.06249 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429153 -388.84732 -388.84732 48.586085 -2.5189928 -77.641927 225.91918 -388.84732 0 429200 -388.84783 -388.84783 -4.870572 -2.2100881 -5.3430392 -7.0585887 -388.84783 0 429300 -388.84785 -388.84785 0.24263398 0.72278615 0.32417305 -0.31905727 -388.84785 0 429400 -388.84785 -388.84785 0.084104413 -0.038202159 -0.25421446 0.54472985 -388.84785 0 429435 -388.84785 -388.84785 -0.031189144 -0.043919081 0.0033085741 -0.052956925 -388.84785 0 Loop time of 0.257814 on 1 procs for 282 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847318684 -388.847853273 -388.847853273 Force two-norm initial, final = 0.292868 9.37655e-05 Force max component initial, final = 0.272429 6.38471e-05 Final line search alpha, max atom move = 1 6.38471e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20122 | 0.20122 | 0.20122 | 0.0 | 78.05 Neigh | 0.023304 | 0.023304 | 0.023304 | 0.0 | 9.04 Comm | 0.0088015 | 0.0088015 | 0.0088015 | 0.0 | 3.41 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.11 Other | | 0.02412 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 429435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429435 -388.82806 -388.82806 34.471076 -54.682874 -45.549668 203.64577 -388.82806 0 429500 -388.82836 -388.82836 -0.14432283 -0.6900172 0.30394196 -0.046893273 -388.82836 0 429600 -388.82837 -388.82837 -0.072103256 -1.0495392 0.73697729 0.096252134 -388.82837 0 429700 -388.82837 -388.82837 0.78071202 0.69721826 0.71631064 0.92860716 -388.82837 0 429800 -388.82837 -388.82837 0.14073528 0.11811766 -0.45863337 0.76272156 -388.82837 0 429900 -388.82837 -388.82837 -0.011574153 -0.033455093 -0.0041703886 0.0029030225 -388.82837 0 430000 -388.82837 -388.82837 -3.1470614e-05 0.00021784544 -0.00079106264 0.00047880536 -388.82837 0 430100 -388.82837 -388.82837 -8.0149824e-06 -1.4865464e-05 -6.1262853e-06 -3.0531982e-06 -388.82837 0 430191 -388.82837 -388.82837 -3.9170204e-08 1.6407853e-06 -1.3683148e-06 -3.8998111e-07 -388.82837 0 Loop time of 0.641652 on 1 procs for 756 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.82805943 -388.82836879 -388.82836879 Force two-norm initial, final = 0.261666 2.70724e-09 Force max component initial, final = 0.245606 1.97925e-09 Final line search alpha, max atom move = 1 1.97925e-09 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53435 | 0.53435 | 0.53435 | 0.0 | 83.28 Neigh | 0.022041 | 0.022041 | 0.022041 | 0.0 | 3.43 Comm | 0.020462 | 0.020462 | 0.020462 | 0.0 | 3.19 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.12 Other | | 0.0639 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430191 -388.82561 -388.82561 104.87184 61.072234 5.8075867 247.73569 -388.82561 0 430200 -388.82587 -388.82587 16.286578 -16.306138 38.706264 26.459607 -388.82587 0 430300 -388.82602 -388.82602 -0.40128184 3.3893887 -3.4901289 -1.1031053 -388.82602 0 430400 -388.82602 -388.82602 -0.17307726 -0.094705925 -0.10326629 -0.32125957 -388.82602 0 430500 -388.82602 -388.82602 -0.64337728 -0.7781172 -0.58934296 -0.56267169 -388.82602 0 430600 -388.82602 -388.82602 0.00021892589 0.0083070757 -0.00014666853 -0.0075036295 -388.82602 0 430700 -388.82602 -388.82602 1.2866808e-05 0.00010451964 0.00039082076 -0.00045673997 -388.82602 0 430800 -388.82602 -388.82602 1.0269455e-07 2.0438649e-06 1.0264423e-07 -1.8384255e-06 -388.82602 0 430900 -388.82602 -388.82602 -3.5566658e-08 -4.7934544e-08 -3.903869e-08 -1.9726741e-08 -388.82602 0 430980 -388.82602 -388.82602 5.6775956e-11 -6.7173354e-10 2.8575338e-10 5.5630803e-10 -388.82602 0 Loop time of 0.694654 on 1 procs for 789 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 = -388.825613454 -388.826018453 -388.826018453 Force two-norm initial, final = 0.309311 1.35903e-12 Force max component initial, final = 0.298812 8.10379e-13 Final line search alpha, max atom move = 1 8.10379e-13 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58183 | 0.58183 | 0.58183 | 0.0 | 83.76 Neigh | 0.019135 | 0.019135 | 0.019135 | 0.0 | 2.75 Comm | 0.023385 | 0.023385 | 0.023385 | 0.0 | 3.37 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.12 Other | | 0.0693 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 430980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430980 -388.84049 -388.84049 164.5282 173.82985 56.185881 263.56887 -388.84049 0 431000 -388.84083 -388.84083 20.096683 32.060224 25.810989 2.418835 -388.84083 0 431100 -388.84092 -388.84092 0.047753187 0.10502279 1.1477653 -1.1095285 -388.84092 0 431200 -388.84092 -388.84092 0.026364407 0.09298169 -0.3101127 0.29622423 -388.84092 0 431300 -388.84092 -388.84092 0.0058056711 0.0017163067 -0.0065635416 0.022264248 -388.84092 0 431322 -388.84092 -388.84092 0.00061424265 0.00042377947 0.00059742825 0.00082152023 -388.84092 0 Loop time of 0.331559 on 1 procs for 342 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.840489648 -388.840924751 -388.840924751 Force two-norm initial, final = 0.388075 1.82449e-06 Force max component initial, final = 0.317974 9.91116e-07 Final line search alpha, max atom move = 1 9.91116e-07 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25945 | 0.25945 | 0.25945 | 0.0 | 78.25 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 8.66 Comm | 0.011518 | 0.011518 | 0.011518 | 0.0 | 3.47 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.03 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.11 Other | | 0.03142 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431322 -388.86919 -388.86919 101.46071 78.591981 81.196877 144.59326 -388.86919 0 431400 -388.86931 -388.86931 -5.4607328 -4.0585506 -8.88282 -3.4408278 -388.86931 0 431500 -388.86931 -388.86931 0.00083763365 -0.01798853 0.0075791113 0.012922319 -388.86931 0 431600 -388.86931 -388.86931 0.00069963836 0.00037858611 0.0017636518 -4.33228e-05 -388.86931 0 431700 -388.86931 -388.86931 -1.9822248e-06 1.2548018e-06 -2.2017313e-06 -4.999745e-06 -388.86931 0 431800 -388.86931 -388.86931 3.2652593e-09 5.0711636e-09 1.5421038e-08 -1.0696424e-08 -388.86931 0 431900 -388.86931 -388.86931 1.7657465e-08 2.8355242e-08 4.817269e-09 1.9799884e-08 -388.86931 0 431918 -388.86931 -388.86931 9.0984119e-10 4.0859141e-09 -2.9928153e-09 1.6364247e-09 -388.86931 0 Loop time of 0.48635 on 1 procs for 596 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 = -388.869186622 -388.869313503 -388.869313503 Force two-norm initial, final = 0.223443 8.38323e-12 Force max component initial, final = 0.174488 4.93136e-12 Final line search alpha, max atom move = 1 4.93136e-12 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40784 | 0.40784 | 0.40784 | 0.0 | 83.86 Neigh | 0.014337 | 0.014337 | 0.014337 | 0.0 | 2.95 Comm | 0.016101 | 0.016101 | 0.016101 | 0.0 | 3.31 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.12 Other | | 0.04737 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 431918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431918 -388.90621 -388.90621 -4.3179065 -90.975648 92.922006 -14.900078 -388.90621 0 432000 -388.90652 -388.90652 4.5687385 5.4825362 2.293109 5.9305705 -388.90652 0 432100 -388.90652 -388.90652 -1.7511122 -1.48922 -1.9893469 -1.7747697 -388.90652 0 432200 -388.90652 -388.90652 0.098720918 0.090355813 0.090556008 0.11525093 -388.90652 0 432300 -388.90652 -388.90652 0.00042271572 -0.021966116 -0.044807599 0.068041862 -388.90652 0 432400 -388.90652 -388.90652 -1.2776321e-06 -4.3448748e-05 5.9340591e-05 -1.972474e-05 -388.90652 0 432500 -388.90652 -388.90652 -8.9727718e-08 -1.4319801e-09 -1.4827549e-07 -1.1947569e-07 -388.90652 0 432600 -388.90652 -388.90652 -1.2364826e-08 -1.5102531e-08 7.6817324e-09 -2.967368e-08 -388.90652 0 432689 -388.90652 -388.90652 -1.6024219e-09 -3.7151266e-09 -2.5553454e-09 1.4632064e-09 -388.90652 0 Loop time of 0.65734 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 = -388.906211325 -388.906521983 -388.906521983 Force two-norm initial, final = 0.170379 6.29365e-12 Force max component initial, final = 0.11215 4.48445e-12 Final line search alpha, max atom move = 1 4.48445e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55643 | 0.55643 | 0.55643 | 0.0 | 84.65 Neigh | 0.013007 | 0.013007 | 0.013007 | 0.0 | 1.98 Comm | 0.021324 | 0.021324 | 0.021324 | 0.0 | 3.24 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.11 Other | | 0.06569 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432689 -388.94949 -388.94949 -98.277873 -198.10364 92.985547 -189.71552 -388.94949 0 432700 -388.95048 -388.95048 9.7058169 6.5639204 13.449097 9.1044335 -388.95048 0 432800 -388.95068 -388.95068 9.4686431 6.7187004 8.4658615 13.221368 -388.95068 0 432900 -388.95069 -388.95069 -1.0164058 0.39621555 -0.98453611 -2.460897 -388.95069 0 433000 -388.95069 -388.95069 0.10758091 -0.050767968 -0.11760767 0.49111836 -388.95069 0 433100 -388.95069 -388.95069 0.11522178 0.32401409 -0.095716519 0.11736776 -388.95069 0 433200 -388.95069 -388.95069 0.017000447 -0.079608683 -0.012264801 0.14287482 -388.95069 0 433300 -388.95069 -388.95069 0.018711024 0.023114308 0.013206839 0.019811924 -388.95069 0 433400 -388.95069 -388.95069 0.00051339046 -0.0020662326 -0.00017298648 0.0037793905 -388.95069 0 433500 -388.95069 -388.95069 7.7331017e-07 -1.117846e-05 1.1208627e-05 2.2897628e-06 -388.95069 0 433600 -388.95069 -388.95069 7.9637321e-08 -8.3845941e-08 1.44301e-07 1.7845691e-07 -388.95069 0 433683 -388.95069 -388.95069 -1.0883953e-09 -4.755783e-10 -1.1892009e-09 -1.6004066e-09 -388.95069 0 Loop time of 0.915948 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 = -388.949489433 -388.950693394 -388.950693394 Force two-norm initial, final = 0.365234 6.89273e-12 Force max component initial, final = 0.239085 1.93148e-12 Final line search alpha, max atom move = 1 1.93148e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71742 | 0.71742 | 0.71742 | 0.0 | 78.33 Neigh | 0.079035 | 0.079035 | 0.079035 | 0.0 | 8.63 Comm | 0.032808 | 0.032808 | 0.032808 | 0.0 | 3.58 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.03 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.11 Other | | 0.08544 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 433683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433683 -389.00071 -389.00071 -151.17102 -212.89613 86.043506 -326.66045 -389.00071 0 433700 -389.00275 -389.00275 -31.090336 11.13721 -82.54646 -21.861757 -389.00275 0 433800 -389.00313 -389.00313 -7.4143533 -7.1168973 -10.131944 -4.994219 -389.00313 0 433900 -389.00313 -389.00313 0.12131634 0.073679324 0.09048496 0.19978473 -389.00313 0 434000 -389.00313 -389.00313 0.010894917 0.020737796 0.0030710596 0.0088758969 -389.00313 0 434100 -389.00313 -389.00313 8.0978145e-05 0.00071941972 -0.0010145794 0.00053809414 -389.00313 0 434200 -389.00313 -389.00313 8.4086769e-06 1.1544477e-05 3.5836274e-06 1.0097926e-05 -389.00313 0 434300 -389.00313 -389.00313 1.9937421e-08 2.5708128e-08 -2.9632035e-09 3.706734e-08 -389.00313 0 434400 -389.00313 -389.00313 -5.1387947e-10 -3.2565268e-11 1.2200499e-09 -2.729123e-09 -389.00313 0 434455 -389.00313 -389.00313 -1.1212345e-09 -1.0038204e-09 -1.5863272e-09 -7.7355598e-10 -389.00313 0 Loop time of 0.688661 on 1 procs for 772 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000707793 -389.003133245 -389.003133245 Force two-norm initial, final = 0.502595 2.65173e-12 Force max component initial, final = 0.39415 1.91285e-12 Final line search alpha, max atom move = 1 1.91285e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57544 | 0.57544 | 0.57544 | 0.0 | 83.56 Neigh | 0.020368 | 0.020368 | 0.020368 | 0.0 | 2.96 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 3.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.12 Other | | 0.06927 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434455 -389.06146 -389.06146 -151.23971 -142.72547 75.542549 -386.53623 -389.06146 0 434500 -389.06451 -389.06451 -1.4652556 -3.1062984 0.18482353 -1.474292 -389.06451 0 434600 -389.0646 -389.0646 -0.17786801 -0.079171756 -0.1992306 -0.25520168 -389.0646 0 434700 -389.0646 -389.0646 0.059138104 0.021702491 0.084953261 0.07075856 -389.0646 0 434800 -389.0646 -389.0646 -2.2988165e-07 2.3064741e-05 -1.1668279e-05 -1.2086107e-05 -389.0646 0 434900 -389.0646 -389.0646 -2.2341329e-07 -8.9263948e-07 -1.9713602e-07 4.1953564e-07 -389.0646 0 434998 -389.0646 -389.0646 -1.0583566e-09 -3.0949038e-09 1.8476931e-09 -1.9278591e-09 -389.0646 0 Loop time of 0.508623 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061463072 -389.064599541 -389.064599541 Force two-norm initial, final = 0.53146 7.81781e-12 Force max component initial, final = 0.46625 3.73258e-12 Final line search alpha, max atom move = 1 3.73258e-12 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41598 | 0.41598 | 0.41598 | 0.0 | 81.78 Neigh | 0.024246 | 0.024246 | 0.024246 | 0.0 | 4.77 Comm | 0.017031 | 0.017031 | 0.017031 | 0.0 | 3.35 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.05066 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434998 -389.12991 -389.12991 -147.21929 -78.192743 60.243157 -423.7083 -389.12991 0 435000 -389.13011 -389.13011 -28.200128 -46.053994 -69.324799 30.77841 -389.13011 0 435100 -389.13332 -389.13332 0.0057581125 6.9630715 5.928496 -12.874293 -389.13332 0 435200 -389.13335 -389.13335 -4.0189468 -4.7015324 -6.7659106 -0.58939744 -389.13335 0 435300 -389.13335 -389.13335 3.0127435 2.9439966 2.9346773 3.1595565 -389.13335 0 435400 -389.13335 -389.13335 0.10922391 0.19793726 0.056664847 0.073069618 -389.13335 0 435500 -389.13335 -389.13335 0.081253063 0.098363554 0.077370296 0.06802534 -389.13335 0 435600 -389.13335 -389.13335 0.0044533907 0.0061593446 0.0043084058 0.0028924216 -389.13335 0 435631 -389.13335 -389.13335 -0.0036106226 -0.0044009472 -0.0031941043 -0.0032368163 -389.13335 0 Loop time of 0.655662 on 1 procs for 633 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.129912486 -389.133350295 -389.133350295 Force two-norm initial, final = 0.553484 7.72014e-06 Force max component initial, final = 0.510934 5.30566e-06 Final line search alpha, max atom move = 1 5.30566e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47157 | 0.47157 | 0.47157 | 0.0 | 71.92 Neigh | 0.10114 | 0.10114 | 0.10114 | 0.0 | 15.43 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 3.75 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.11 Other | | 0.05751 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 435631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435631 -389.20035 -389.20035 -135.27018 -9.7142197 40.718232 -436.81454 -389.20035 0 435700 -389.20343 -389.20343 8.9341068 5.8990656 12.58613 8.3171246 -389.20343 0 435800 -389.2035 -389.2035 -1.304344 1.3342043 -2.9155917 -2.3316445 -389.2035 0 435900 -389.2035 -389.2035 -0.28111171 -0.67628677 1.3062997 -1.473348 -389.2035 0 436000 -389.20351 -389.20351 0.17092112 0.0065128256 0.37515854 0.13109199 -389.20351 0 436100 -389.20351 -389.20351 -0.0002261436 -3.9417796e-05 -9.5443416e-05 -0.00054356958 -389.20351 0 436200 -389.20351 -389.20351 -8.3518102e-06 -1.0987953e-05 -2.0757081e-05 6.6896032e-06 -389.20351 0 436300 -389.20351 -389.20351 3.688777e-06 3.9388774e-06 2.3911551e-06 4.7362983e-06 -389.20351 0 436400 -389.20351 -389.20351 -7.5315413e-10 3.5913784e-09 -1.4509628e-09 -4.3998779e-09 -389.20351 0 436499 -389.20351 -389.20351 -5.4979466e-09 -1.6960427e-11 -1.6953841e-08 4.7696164e-10 -389.20351 0 Loop time of 0.792953 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.200348516 -389.203505967 -389.203505967 Force two-norm initial, final = 0.554853 2.07147e-11 Force max component initial, final = 0.5266 2.04303e-11 Final line search alpha, max atom move = 1 2.04303e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65295 | 0.65295 | 0.65295 | 0.0 | 82.34 Neigh | 0.03484 | 0.03484 | 0.03484 | 0.0 | 4.39 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 3.21 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.12 Other | | 0.07862 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 436499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436499 -389.26546 -389.26546 -111.44586 53.020387 35.857317 -423.21529 -389.26546 0 436500 -389.26559 -389.26559 168.08029 223.01146 217.56423 63.665191 -389.26559 0 436600 -389.26785 -389.26785 -2.7186787 11.021382 -4.4623332 -14.715085 -389.26785 0 436700 -389.26789 -389.26789 3.3522518 1.9961139 2.0745461 5.9860954 -389.26789 0 436800 -389.26789 -389.26789 -0.81982427 -1.3143281 -1.4559949 0.31085017 -389.26789 0 436900 -389.26789 -389.26789 -0.0047355017 -0.066082279 0.040333368 0.011542407 -389.26789 0 437000 -389.26789 -389.26789 -0.034750622 -0.04296885 -0.020996441 -0.040286574 -389.26789 0 437100 -389.26789 -389.26789 -0.018642626 -0.023704459 -0.0087203019 -0.023503116 -389.26789 0 437200 -389.26789 -389.26789 -0.021330163 -0.020664567 -0.02137395 -0.021951974 -389.26789 0 437300 -389.26789 -389.26789 0.00020914841 0.00024755414 0.00016960134 0.00021028976 -389.26789 0 437400 -389.26789 -389.26789 -6.2472646e-09 7.9711688e-09 -2.3313136e-08 -3.399827e-09 -389.26789 0 437466 -389.26789 -389.26789 7.568247e-09 2.2417905e-10 4.0818089e-09 1.8398753e-08 -389.26789 0 Loop time of 0.878866 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265461795 -389.267888533 -389.267888533 Force two-norm initial, final = 0.534633 2.32207e-11 Force max component initial, final = 0.510091 2.21836e-11 Final line search alpha, max atom move = 1 2.21836e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6985 | 0.6985 | 0.6985 | 0.0 | 79.48 Neigh | 0.067781 | 0.067781 | 0.067781 | 0.0 | 7.71 Comm | 0.029072 | 0.029072 | 0.029072 | 0.0 | 3.31 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.11 Other | | 0.08233 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 158 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 : 437466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437466 -389.31781 -389.31781 -87.633187 91.578416 22.980308 -377.45828 -389.31781 0 437500 -389.31925 -389.31925 -41.682422 -41.781046 -24.396515 -58.869704 -389.31925 0 437600 -389.31937 -389.31937 -10.754068 -17.747119 -13.022606 -1.4924786 -389.31937 0 437700 -389.31938 -389.31938 -1.4219181 0.71618653 1.4908399 -6.4727807 -389.31938 0 437800 -389.31938 -389.31938 1.868552 1.708874 1.5220937 2.3746882 -389.31938 0 437900 -389.31938 -389.31938 0.0041806144 0.0027584997 -0.0011948099 0.010978153 -389.31938 0 438000 -389.31938 -389.31938 0.0042415473 0.0049489184 0.0032707425 0.0045049809 -389.31938 0 438100 -389.31938 -389.31938 4.4922166e-05 4.3524424e-05 3.4449166e-05 5.6792908e-05 -389.31938 0 438200 -389.31938 -389.31938 5.9347097e-08 1.039693e-07 1.0374064e-07 -2.9668651e-08 -389.31938 0 Loop time of 0.735795 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31781057 -389.319384078 -389.319384078 Force two-norm initial, final = 0.480014 6.33803e-10 Force max component initial, final = 0.454862 1.25466e-10 Final line search alpha, max atom move = 1 1.25466e-10 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55452 | 0.55452 | 0.55452 | 0.0 | 75.36 Neigh | 0.087584 | 0.087584 | 0.087584 | 0.0 | 11.90 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 3.46 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.11 Other | | 0.06727 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 187 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 : 438200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438200 -389.35217 -389.35217 -88.105996 55.751842 -6.1023086 -313.96752 -389.35217 0 438300 -389.35303 -389.35303 2.3083265 0.70793359 2.5497812 3.6672647 -389.35303 0 438400 -389.35303 -389.35303 -0.27660571 -0.14813993 0.071559966 -0.75323716 -389.35303 0 438500 -389.35303 -389.35303 0.0020853229 -0.0032578816 0.0027068095 0.0068070407 -389.35303 0 438600 -389.35303 -389.35303 -0.00057526643 -0.00060150361 -0.00059440286 -0.00052989281 -389.35303 0 438700 -389.35303 -389.35303 -6.8367718e-08 -4.8971836e-09 -1.0674553e-07 -9.3460435e-08 -389.35303 0 438800 -389.35303 -389.35303 4.1431724e-09 1.5500096e-09 4.1095637e-09 6.7699438e-09 -389.35303 0 438812 -389.35303 -389.35303 1.723744e-09 7.189434e-09 -6.2181697e-09 4.1999676e-09 -389.35303 0 Loop time of 0.572011 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352165106 -389.353034242 -389.353034242 Force two-norm initial, final = 0.389732 1.44362e-11 Force max component initial, final = 0.3783 8.65952e-12 Final line search alpha, max atom move = 1 8.65952e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47207 | 0.47207 | 0.47207 | 0.0 | 82.53 Neigh | 0.022439 | 0.022439 | 0.022439 | 0.0 | 3.92 Comm | 0.01839 | 0.01839 | 0.01839 | 0.0 | 3.22 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.12 Other | | 0.05832 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438812 -389.36673 -389.36673 -89.921366 1.2261752 -34.951504 -236.03877 -389.36673 0 438900 -389.36708 -389.36708 -1.2653664 -1.2044131 0.24876892 -2.8404548 -389.36708 0 439000 -389.36708 -389.36708 -0.41900679 -1.362048 -0.11431036 0.21933799 -389.36708 0 439100 -389.36708 -389.36708 -0.69122456 -0.62586852 -0.67793171 -0.76987345 -389.36708 0 439200 -389.36708 -389.36708 0.023429604 0.023711055 -0.039366546 0.085944304 -389.36708 0 439300 -389.36708 -389.36708 0.052647588 0.25088027 -0.062684223 -0.030253284 -389.36708 0 439400 -389.36708 -389.36708 0.18285867 0.17840422 0.15920661 0.21096518 -389.36708 0 439500 -389.36708 -389.36708 0.005645593 -0.029747023 0.036162271 0.010521532 -389.36708 0 439600 -389.36708 -389.36708 -0.00029723107 -0.00046814057 -0.0001378653 -0.00028568733 -389.36708 0 439700 -389.36708 -389.36708 2.0266376e-09 6.282147e-10 2.3467039e-08 -1.8015341e-08 -389.36708 0 439772 -389.36708 -389.36708 -2.7305563e-09 -8.0497724e-09 -2.4332036e-09 2.2913071e-09 -389.36708 0 Loop time of 0.825781 on 1 procs for 960 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 = -389.366726374 -389.367077254 -389.367077254 Force two-norm initial, final = 0.289161 1.22847e-11 Force max component initial, final = 0.284365 9.69542e-12 Final line search alpha, max atom move = 1 9.69542e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69801 | 0.69801 | 0.69801 | 0.0 | 84.53 Neigh | 0.017332 | 0.017332 | 0.017332 | 0.0 | 2.10 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 3.16 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.12 Other | | 0.0831 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 39 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 : 439772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439772 -389.36035 -389.36035 -78.971142 -45.313471 -61.484463 -130.11549 -389.36035 0 439800 -389.36045 -389.36045 -3.6950949 -7.5702756 -16.374239 12.85923 -389.36045 0 439900 -389.36046 -389.36046 -0.057617883 -0.086265146 -0.057161884 -0.029426619 -389.36046 0 440000 -389.36046 -389.36046 -0.023869383 -0.014340667 -0.058855178 0.0015876947 -389.36046 0 440100 -389.36046 -389.36046 -0.0017757335 -0.0012872612 -0.002514555 -0.0015253843 -389.36046 0 440200 -389.36046 -389.36046 9.1298264e-07 -8.0941251e-05 1.3890429e-05 6.978977e-05 -389.36046 0 440300 -389.36046 -389.36046 -4.2682525e-09 -5.7685867e-08 -8.2440982e-09 5.3125207e-08 -389.36046 0 440346 -389.36046 -389.36046 7.6623942e-08 7.3686544e-08 8.4824116e-08 7.1361165e-08 -389.36046 0 Loop time of 0.531466 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360352281 -389.360457607 -389.360457607 Force two-norm initial, final = 0.184045 1.61064e-10 Force max component initial, final = 0.156735 1.02167e-10 Final line search alpha, max atom move = 1 1.02167e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44802 | 0.44802 | 0.44802 | 0.0 | 84.30 Neigh | 0.011014 | 0.011014 | 0.011014 | 0.0 | 2.07 Comm | 0.016774 | 0.016774 | 0.016774 | 0.0 | 3.16 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.13 Other | | 0.05484 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440346 -389.33124 -389.33124 -45.792672 -91.549182 -78.218629 32.389796 -389.33124 0 440400 -389.33161 -389.33161 0.82358877 -1.5126377 2.3039804 1.6794236 -389.33161 0 440500 -389.33161 -389.33161 0.59529842 0.33981229 0.70970566 0.73637731 -389.33161 0 440600 -389.33162 -389.33162 0.1840399 0.30170318 0.16577876 0.084637765 -389.33162 0 440700 -389.33162 -389.33162 -0.010216252 -0.016516096 -0.020165781 0.0060331198 -389.33162 0 440800 -389.33162 -389.33162 -0.00069176847 -0.00085118932 -0.00081270766 -0.00041140843 -389.33162 0 440900 -389.33162 -389.33162 -3.0530151e-08 -2.3261756e-08 -2.8949665e-07 2.2116795e-07 -389.33162 0 441000 -389.33162 -389.33162 -1.2644798e-08 1.7775085e-07 1.8425972e-07 -3.9994497e-07 -389.33162 0 441019 -389.33162 -389.33162 -2.2783335e-10 -1.7374537e-08 2.6517503e-08 -9.8264662e-09 -389.33162 0 Loop time of 0.569575 on 1 procs for 673 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331239588 -389.331615009 -389.331615009 Force two-norm initial, final = 0.169397 8.38466e-11 Force max component initial, final = 0.110267 3.19387e-11 Final line search alpha, max atom move = 1 3.19387e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48851 | 0.48851 | 0.48851 | 0.0 | 85.77 Neigh | 0.0051131 | 0.0051131 | 0.0051131 | 0.0 | 0.90 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 3.07 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.05758 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441019 -389.28059 -389.28059 -11.337775 -121.17584 -85.140342 172.30286 -389.28059 0 441100 -389.28169 -389.28169 -0.3722842 -0.3880569 -0.54272591 -0.18606979 -389.28169 0 441200 -389.28169 -389.28169 -0.11499121 -0.138358 0.19886963 -0.40548525 -389.28169 0 441300 -389.28169 -389.28169 0.010507749 0.0068861893 0.0085707163 0.01606634 -389.28169 0 441400 -389.28169 -389.28169 0.00023097277 0.00098183805 -0.00047760598 0.00018868624 -389.28169 0 441500 -389.28169 -389.28169 -6.0923608e-08 4.0324188e-08 -1.4140483e-07 -8.1690177e-08 -389.28169 0 441600 -389.28169 -389.28169 -9.4742013e-11 2.4028654e-08 4.0814197e-08 -6.5127078e-08 -389.28169 0 441672 -389.28169 -389.28169 -3.0352334e-09 1.1805555e-10 3.3970983e-09 -1.2620854e-08 -389.28169 0 Loop time of 0.581728 on 1 procs for 653 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280594666 -389.281692989 -389.281692989 Force two-norm initial, final = 0.301539 1.69152e-11 Force max component initial, final = 0.20752 1.51966e-11 Final line search alpha, max atom move = 1 1.51966e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49021 | 0.49021 | 0.49021 | 0.0 | 84.27 Neigh | 0.013049 | 0.013049 | 0.013049 | 0.0 | 2.24 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 3.13 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.12 Other | | 0.05945 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441672 -389.21328 -389.21328 21.888744 -115.54014 -81.099281 262.30565 -389.21328 0 441700 -389.21518 -389.21518 -92.942772 -93.20474 -75.808728 -109.81485 -389.21518 0 441800 -389.21522 -389.21522 -0.66184163 0.62715567 -0.31032861 -2.302352 -389.21522 0 441900 -389.21522 -389.21522 0.038862129 0.086059212 0.0020612908 0.028465886 -389.21522 0 442000 -389.21522 -389.21522 0.2401033 0.31947764 0.16069355 0.2401387 -389.21522 0 442100 -389.21522 -389.21522 -0.00021508304 0.0045486718 -0.0072809393 0.0020870184 -389.21522 0 442200 -389.21522 -389.21522 -1.1572238e-06 -1.6620857e-05 1.0224168e-05 2.925018e-06 -389.21522 0 442300 -389.21522 -389.21522 2.3276207e-07 2.7384888e-07 3.160969e-07 1.0834044e-07 -389.21522 0 442341 -389.21522 -389.21522 -3.1186466e-09 -2.376775e-09 1.9192936e-09 -8.8984586e-09 -389.21522 0 Loop time of 0.568843 on 1 procs for 669 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213283256 -389.215219677 -389.215219677 Force two-norm initial, final = 0.395824 2.41794e-11 Force max component initial, final = 0.315914 1.07142e-11 Final line search alpha, max atom move = 1 1.07142e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46983 | 0.46983 | 0.46983 | 0.0 | 82.59 Neigh | 0.022942 | 0.022942 | 0.022942 | 0.0 | 4.03 Comm | 0.018642 | 0.018642 | 0.018642 | 0.0 | 3.28 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.11 Other | | 0.0566 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442341 -389.1359 -389.1359 52.50026 -96.162822 -63.426536 317.09014 -389.1359 0 442400 -389.13858 -389.13858 -12.04768 -31.29698 2.1757146 -7.0217741 -389.13858 0 442500 -389.13859 -389.13859 0.24063234 2.5005585 -2.0892202 0.31055874 -389.13859 0 442600 -389.1386 -389.1386 -0.27812473 0.81120111 -1.3956351 -0.24994019 -389.1386 0 442700 -389.1386 -389.1386 -0.0014265309 0.0049043328 -0.012550453 0.0033665275 -389.1386 0 442800 -389.1386 -389.1386 -0.0016815523 -0.00069450931 -0.0043423387 -7.8088628e-06 -389.1386 0 442900 -389.1386 -389.1386 -1.7481071e-07 5.2404357e-07 5.9637813e-07 -1.6448538e-06 -389.1386 0 443000 -389.1386 -389.1386 -2.6885599e-09 -6.0297443e-10 -4.1351147e-09 -3.3275906e-09 -389.1386 0 443100 -389.1386 -389.1386 1.4353166e-09 1.4590267e-09 1.125757e-10 2.7343474e-09 -389.1386 0 443122 -389.1386 -389.1386 -2.6984861e-09 -4.157881e-09 -4.5878945e-09 6.5031734e-10 -389.1386 0 Loop time of 0.683252 on 1 procs for 781 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.135895625 -389.138600879 -389.138600879 Force two-norm initial, final = 0.451386 7.73356e-12 Force max component initial, final = 0.381908 5.52657e-12 Final line search alpha, max atom move = 1 5.52657e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5753 | 0.5753 | 0.5753 | 0.0 | 84.20 Neigh | 0.017078 | 0.017078 | 0.017078 | 0.0 | 2.50 Comm | 0.021579 | 0.021579 | 0.021579 | 0.0 | 3.16 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.12 Other | | 0.06831 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443122 -389.05681 -389.05681 105.34714 -16.574493 -52.555068 385.17097 -389.05681 0 443200 -389.0602 -389.0602 -8.0720717 -12.733938 -0.61585619 -10.866421 -389.0602 0 443300 -389.06021 -389.06021 -0.99758407 -2.897148 1.4279129 -1.5235172 -389.06021 0 443400 -389.06022 -389.06022 6.8647548 6.7200721 8.3410477 5.5331445 -389.06022 0 443500 -389.06022 -389.06022 0.024960682 -0.0099437837 0.079749417 0.0050764131 -389.06022 0 443600 -389.06022 -389.06022 0.0075080751 0.069948029 -0.059391644 0.01196784 -389.06022 0 443700 -389.06022 -389.06022 0.015308088 0.0084952245 0.016763888 0.020665151 -389.06022 0 443751 -389.06022 -389.06022 -0.00012230312 -0.00058507746 0.00021327163 4.8964743e-06 -389.06022 0 Loop time of 0.588099 on 1 procs for 629 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.056809717 -389.060224552 -389.060224552 Force two-norm initial, final = 0.515042 2.35655e-06 Force max component initial, final = 0.463947 7.04925e-07 Final line search alpha, max atom move = 1 7.04925e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47182 | 0.47182 | 0.47182 | 0.0 | 80.23 Neigh | 0.039554 | 0.039554 | 0.039554 | 0.0 | 6.73 Comm | 0.019271 | 0.019271 | 0.019271 | 0.0 | 3.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.11 Other | | 0.05667 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443751 -388.98421 -388.98421 168.4895 114.41309 -62.156527 453.21195 -388.98421 0 443800 -388.98785 -388.98785 17.489802 49.628657 -13.572865 16.413615 -388.98785 0 443900 -388.98793 -388.98793 -0.73862273 -0.26666475 -2.1003049 0.15110146 -388.98793 0 444000 -388.98793 -388.98793 -0.0056147875 -0.013501987 0.0078282598 -0.011170636 -388.98793 0 444100 -388.98793 -388.98793 0.00037170128 -0.001400125 0.0073231701 -0.0048079413 -388.98793 0 444200 -388.98793 -388.98793 -1.705918e-07 -2.7472645e-05 7.2741482e-06 1.9686721e-05 -388.98793 0 444273 -388.98793 -388.98793 -2.049418e-07 -2.2049506e-07 -2.0818068e-07 -1.8614968e-07 -388.98793 0 Loop time of 0.472257 on 1 procs for 522 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.984214148 -388.987933055 -388.987933055 Force two-norm initial, final = 0.605192 4.33924e-10 Force max component initial, final = 0.54601 2.65702e-10 Final line search alpha, max atom move = 1 2.65702e-10 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3839 | 0.3839 | 0.3839 | 0.0 | 81.29 Neigh | 0.026866 | 0.026866 | 0.026866 | 0.0 | 5.69 Comm | 0.015316 | 0.015316 | 0.015316 | 0.0 | 3.24 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.12 Other | | 0.04554 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444273 -388.92274 -388.92274 190.33734 207.86451 -80.297302 443.44481 -388.92274 0 444300 -388.92557 -388.92557 -0.71811979 -1.5951423 -0.49112077 -0.068096321 -388.92557 0 444400 -388.92584 -388.92584 -0.8290451 -1.3810175 0.35477942 -1.4608972 -388.92584 0 444500 -388.92584 -388.92584 -2.9488975 -4.0252406 -0.86558133 -3.9558707 -388.92584 0 444600 -388.92584 -388.92584 -0.31811262 -0.44687141 -0.22662041 -0.28084603 -388.92584 0 444700 -388.92584 -388.92584 -0.66726948 -0.42919211 -0.97448669 -0.59812962 -388.92584 0 444800 -388.92584 -388.92584 -0.0073999358 -0.0075720242 -0.0076797565 -0.0069480266 -388.92584 0 444900 -388.92584 -388.92584 0.00018642222 -0.0012210872 0.0011387477 0.0006416061 -388.92584 0 445000 -388.92584 -388.92584 0.00074304715 0.00075712555 0.00074115226 0.00073086365 -388.92584 0 445100 -388.92584 -388.92584 7.0902285e-09 6.1139354e-08 -5.1121359e-08 1.125269e-08 -388.92584 0 445126 -388.92584 -388.92584 3.5049035e-08 2.2604441e-08 3.9936544e-08 4.260612e-08 -388.92584 0 Loop time of 0.749703 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 = -388.922738204 -388.925843899 -388.925843899 Force two-norm initial, final = 0.623108 8.8695e-11 Force max component initial, final = 0.534413 5.13411e-11 Final line search alpha, max atom move = 1 5.13411e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62053 | 0.62053 | 0.62053 | 0.0 | 82.77 Neigh | 0.029881 | 0.029881 | 0.029881 | 0.0 | 3.99 Comm | 0.023956 | 0.023956 | 0.023956 | 0.0 | 3.20 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.03 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.12 Other | | 0.07424 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445126 -388.87304 -388.87304 150.82406 185.07623 -93.476694 360.87265 -388.87304 0 445200 -388.87493 -388.87493 13.258115 9.9022678 24.908705 4.9633736 -388.87493 0 445300 -388.87495 -388.87495 1.129033 0.26363027 2.1928449 0.93062401 -388.87495 0 445400 -388.87495 -388.87495 0.32200201 0.31830845 0.51874006 0.12895753 -388.87495 0 445500 -388.87495 -388.87495 -0.00091102372 -0.0065953161 0.056184473 -0.052322228 -388.87495 0 445600 -388.87495 -388.87495 0.00054033679 0.00059489644 0.0005322951 0.00049381881 -388.87495 0 445700 -388.87495 -388.87495 -3.6769487e-07 -9.3017128e-07 2.5393532e-07 -4.2684866e-07 -388.87495 0 445800 -388.87495 -388.87495 1.252353e-09 2.5445563e-09 4.3003821e-09 -3.0878793e-09 -388.87495 0 445820 -388.87495 -388.87495 4.0476139e-09 4.7309209e-09 4.2720509e-09 3.1398699e-09 -388.87495 0 Loop time of 0.596822 on 1 procs for 694 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.873040838 -388.874951207 -388.874951207 Force two-norm initial, final = 0.517404 1.25984e-11 Force max component initial, final = 0.435067 5.70423e-12 Final line search alpha, max atom move = 1 5.70423e-12 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49298 | 0.49298 | 0.49298 | 0.0 | 82.60 Neigh | 0.026475 | 0.026475 | 0.026475 | 0.0 | 4.44 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 3.20 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.11 Other | | 0.0575 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 445820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445820 -388.83411 -388.83411 68.28843 53.68871 -98.733543 249.91012 -388.83411 0 445900 -388.83493 -388.83493 -5.4015513 -9.2290376 -1.8183154 -5.1573009 -388.83493 0 446000 -388.83493 -388.83493 -0.36666272 -1.3496596 -0.20991134 0.45958273 -388.83493 0 446100 -388.83493 -388.83493 0.15194778 0.56062631 0.085342984 -0.19012595 -388.83493 0 446200 -388.83493 -388.83493 -1.2020554 -1.1068177 -1.427624 -1.0717244 -388.83493 0 446300 -388.83493 -388.83493 0.00087107183 0.00044715646 0.00083095451 0.0013351045 -388.83493 0 446400 -388.83493 -388.83493 -0.00010181315 -9.5415038e-05 -4.9791445e-05 -0.00016023298 -388.83493 0 446500 -388.83493 -388.83493 9.884378e-08 1.0615079e-07 1.0501848e-07 8.5362075e-08 -388.83493 0 446600 -388.83493 -388.83493 -1.2905429e-09 -3.3273204e-09 -3.3585412e-09 2.814233e-09 -388.83493 0 446618 -388.83493 -388.83493 2.3285092e-09 4.2971616e-09 1.4028524e-09 1.2855137e-09 -388.83493 0 Loop time of 0.698646 on 1 procs for 798 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 = -388.834114722 -388.834930684 -388.834930684 Force two-norm initial, final = 0.338388 1.00222e-11 Force max component initial, final = 0.301388 5.18296e-12 Final line search alpha, max atom move = 1 5.18296e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5863 | 0.5863 | 0.5863 | 0.0 | 83.92 Neigh | 0.019798 | 0.019798 | 0.019798 | 0.0 | 2.83 Comm | 0.022014 | 0.022014 | 0.022014 | 0.0 | 3.15 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.12 Other | | 0.06952 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 446618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446618 -388.80761 -388.80761 30.288641 -47.156702 -72.24756 210.27018 -388.80761 0 446700 -388.80804 -388.80804 -2.4031356 -0.78372573 -3.741547 -2.684134 -388.80804 0 446800 -388.80804 -388.80804 -1.0115303 -0.89599621 -1.9502032 -0.18839144 -388.80804 0 446900 -388.80804 -388.80804 -0.066109113 0.15350275 -0.10646065 -0.24536943 -388.80804 0 447000 -388.80804 -388.80804 0.0014279333 0.0013444876 0.0015569421 0.0013823701 -388.80804 0 447100 -388.80804 -388.80804 -2.6258978e-07 5.4602501e-07 -9.8710992e-07 -3.4668443e-07 -388.80804 0 447195 -388.80804 -388.80804 -8.6412627e-10 -1.2015846e-08 -6.3145007e-09 1.5737968e-08 -388.80804 0 Loop time of 0.496665 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 = -388.807610005 -388.808040589 -388.808040589 Force two-norm initial, final = 0.277058 2.82524e-11 Force max component initial, final = 0.253632 1.89793e-11 Final line search alpha, max atom move = 1 1.89793e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40772 | 0.40772 | 0.40772 | 0.0 | 82.09 Neigh | 0.024636 | 0.024636 | 0.024636 | 0.0 | 4.96 Comm | 0.015807 | 0.015807 | 0.015807 | 0.0 | 3.18 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.12 Other | | 0.04779 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447195 -388.79749 -388.79749 52.336256 -17.85796 -26.785516 201.65224 -388.79749 0 447200 -388.79762 -388.79762 93.962478 101.69924 100.43926 79.748933 -388.79762 0 447300 -388.79777 -388.79777 0.044074514 -1.8128146 -0.40318066 2.3482188 -388.79777 0 447400 -388.79778 -388.79778 -3.1816075 -2.5910217 -4.4455128 -2.5082879 -388.79778 0 447500 -388.79778 -388.79778 -0.21973001 -1.0682117 1.8223148 -1.4132931 -388.79778 0 447600 -388.79779 -388.79779 -0.027254395 0.67850573 0.093320174 -0.85358909 -388.79779 0 447700 -388.79779 -388.79779 5.5334036e-05 0.04341319 -0.019703045 -0.023544143 -388.79779 0 447800 -388.79779 -388.79779 0.0025439556 0.0026813432 0.002698228 0.0022522955 -388.79779 0 447900 -388.79779 -388.79779 3.7853894e-08 -1.0030817e-06 6.1438286e-07 5.0226049e-07 -388.79779 0 448000 -388.79779 -388.79779 4.3706444e-08 3.6801477e-08 -2.1110563e-08 1.1542842e-07 -388.79779 0 448069 -388.79779 -388.79779 1.0575934e-08 -1.0244944e-08 2.1765635e-08 2.0207111e-08 -388.79779 0 Loop time of 0.738208 on 1 procs for 874 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 = -388.797491542 -388.797787604 -388.797787604 Force two-norm initial, final = 0.247623 3.88877e-11 Force max component initial, final = 0.243267 2.62638e-11 Final line search alpha, max atom move = 1 2.62638e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61852 | 0.61852 | 0.61852 | 0.0 | 83.79 Neigh | 0.0186 | 0.0186 | 0.0186 | 0.0 | 2.52 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 3.24 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.12 Other | | 0.07616 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448069 -388.80579 -388.80579 142.53873 141.96689 34.85853 250.79078 -388.80579 0 448100 -388.80615 -388.80615 51.67988 53.01227 41.157445 60.869924 -388.80615 0 448200 -388.80622 -388.80622 -0.53116731 -0.31798673 -0.63374556 -0.64176964 -388.80622 0 448300 -388.80622 -388.80622 -0.17837799 0.13722479 -0.52720058 -0.14515816 -388.80622 0 448400 -388.80622 -388.80622 -0.046612269 -0.038688888 -0.11237689 0.011228975 -388.80622 0 448500 -388.80622 -388.80622 0.00047643219 0.01062594 -0.0059271577 -0.0032694852 -388.80622 0 448600 -388.80622 -388.80622 1.6739661e-05 0.00022558785 -0.00031785542 0.00014248655 -388.80622 0 448700 -388.80622 -388.80622 2.4492854e-07 3.0232181e-06 -1.4882074e-06 -8.002251e-07 -388.80622 0 448800 -388.80622 -388.80622 1.0183118e-07 -2.9037302e-07 2.9726706e-07 2.985995e-07 -388.80622 0 448900 -388.80622 -388.80622 1.3123772e-09 3.2524067e-09 -9.150707e-10 1.5997955e-09 -388.80622 0 448941 -388.80622 -388.80622 4.0083694e-10 -4.8882543e-09 -1.8516828e-08 2.4607593e-08 -388.80622 0 Loop time of 0.760151 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.805788548 -388.806215949 -388.806215949 Force two-norm initial, final = 0.351542 3.79938e-11 Force max component initial, final = 0.302588 2.96896e-11 Final line search alpha, max atom move = 1 2.96896e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63568 | 0.63568 | 0.63568 | 0.0 | 83.62 Neigh | 0.020983 | 0.020983 | 0.020983 | 0.0 | 2.76 Comm | 0.025398 | 0.025398 | 0.025398 | 0.0 | 3.34 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.03 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.12 Other | | 0.07697 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448941 -388.83022 -388.83022 131.61663 139.24257 75.835377 179.77195 -388.83022 0 449000 -388.83039 -388.83039 -0.69944361 -2.5480225 0.2969655 0.15272618 -388.83039 0 449100 -388.8304 -388.8304 0.11411396 0.23926638 0.10250444 0.00057106841 -388.8304 0 449200 -388.8304 -388.8304 -0.0055126393 0.0074901916 -0.021376692 -0.0026514178 -388.8304 0 449300 -388.8304 -388.8304 -9.683313e-05 -0.00053678478 0.00042109307 -0.00017480769 -388.8304 0 449400 -388.8304 -388.8304 -3.2582542e-07 1.1316524e-06 4.1819121e-07 -2.5273199e-06 -388.8304 0 449486 -388.8304 -388.8304 5.2396352e-09 4.8257763e-09 5.395928e-09 5.4972012e-09 -388.8304 0 Loop time of 0.455122 on 1 procs for 545 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 = -388.83022168 -388.830399299 -388.830399299 Force two-norm initial, final = 0.290256 1.28413e-11 Force max component initial, final = 0.216958 6.6346e-12 Final line search alpha, max atom move = 1 6.6346e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3811 | 0.3811 | 0.3811 | 0.0 | 83.74 Neigh | 0.012855 | 0.012855 | 0.012855 | 0.0 | 2.82 Comm | 0.015267 | 0.015267 | 0.015267 | 0.0 | 3.35 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.12 Other | | 0.04527 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449486 -388.86482 -388.86482 38.119883 -14.493285 89.952081 38.900853 -388.86482 0 449500 -388.86498 -388.86498 -0.16646303 -0.50852925 -0.53985174 0.54899189 -388.86498 0 449600 -388.86499 -388.86499 0.00043050083 -0.021323895 0.035094756 -0.012479359 -388.86499 0 449700 -388.86499 -388.86499 -0.0071374991 -0.0010968466 -0.0044520923 -0.015863559 -388.86499 0 449800 -388.86499 -388.86499 0.00066020824 0.0002338029 0.0013727331 0.00037408872 -388.86499 0 449900 -388.86499 -388.86499 1.3625379e-06 1.761125e-06 1.0706289e-06 1.2558599e-06 -388.86499 0 450000 -388.86499 -388.86499 -4.2415312e-08 -4.0219204e-08 -4.593171e-08 -4.1095022e-08 -388.86499 0 450087 -388.86499 -388.86499 5.7691293e-09 7.1278767e-09 4.9918261e-09 5.1876852e-09 -388.86499 0 Loop time of 0.498358 on 1 procs for 601 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 = -388.864820055 -388.864985901 -388.864985901 Force two-norm initial, final = 0.129495 1.33341e-11 Force max component initial, final = 0.10858 8.60498e-12 Final line search alpha, max atom move = 1 8.60498e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42766 | 0.42766 | 0.42766 | 0.0 | 85.81 Neigh | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 0.47 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 3.28 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.05127 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450087 -388.90551 -388.90551 -71.27977 -167.73933 90.163935 -136.26392 -388.90551 0 450100 -388.90624 -388.90624 -3.257024 1.5342858 -3.6346828 -7.6706749 -388.90624 0 450200 -388.90633 -388.90633 4.6741177 4.0440127 6.0043621 3.9739785 -388.90633 0 450300 -388.90633 -388.90633 1.1515069 1.4849227 2.1359634 -0.1663655 -388.90633 0 450400 -388.90634 -388.90634 0.44797506 0.18253462 0.011731374 1.1496592 -388.90634 0 450500 -388.90634 -388.90634 -0.15619978 -0.1772642 -0.16275455 -0.12858058 -388.90634 0 450600 -388.90634 -388.90634 0.00091838667 0.00083971131 0.001079699 0.00083574967 -388.90634 0 450700 -388.90634 -388.90634 -9.3165017e-05 -0.00014561715 -6.5816138e-05 -6.8061767e-05 -388.90634 0 450800 -388.90634 -388.90634 5.450267e-06 5.5308155e-06 5.8485703e-06 4.9714152e-06 -388.90634 0 450900 -388.90634 -388.90634 6.1384702e-09 3.1056963e-11 8.4579231e-09 9.9264305e-09 -388.90634 0 451000 -388.90634 -388.90634 1.524708e-09 1.7261972e-09 3.0229783e-11 2.8176969e-09 -388.90634 0 451001 -388.90634 -388.90634 -8.5106786e-10 -9.7540782e-10 -1.0395412e-09 -5.3825457e-10 -388.90634 0 Loop time of 0.792704 on 1 procs for 914 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.905511542 -388.90633738 -388.90633738 Force two-norm initial, final = 0.296702 2.76479e-12 Force max component initial, final = 0.202482 1.25435e-12 Final line search alpha, max atom move = 1 1.25435e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67076 | 0.67076 | 0.67076 | 0.0 | 84.62 Neigh | 0.013243 | 0.013243 | 0.013243 | 0.0 | 1.67 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 3.28 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.03 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.12 Other | | 0.08155 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451001 -388.95305 -388.95305 -152.84378 -229.33875 81.165482 -310.35808 -388.95305 0 451100 -388.95524 -388.95524 -7.2505861 -8.1639878 -3.9392819 -9.6484885 -388.95524 0 451200 -388.95525 -388.95525 0.72441369 0.46137781 0.84564632 0.86621693 -388.95525 0 451300 -388.95525 -388.95525 0.15584513 0.13738244 0.19742411 0.13272885 -388.95525 0 451400 -388.95525 -388.95525 -0.033573275 -0.029711599 -0.041055433 -0.029952794 -388.95525 0 451500 -388.95525 -388.95525 -5.6769324e-06 -0.0001386296 2.6537046e-05 9.5061755e-05 -388.95525 0 451600 -388.95525 -388.95525 -2.359467e-08 5.5112391e-08 -3.3144098e-08 -9.2752305e-08 -388.95525 0 451700 -388.95525 -388.95525 -5.3956209e-08 -3.0083369e-08 -4.1435925e-08 -9.0349334e-08 -388.95525 0 451777 -388.95525 -388.95525 -8.2573498e-09 -1.0109555e-08 -7.8126509e-09 -6.8498436e-09 -388.95525 0 Loop time of 0.685388 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953053309 -388.955248067 -388.955248067 Force two-norm initial, final = 0.494233 1.76061e-11 Force max component initial, final = 0.374575 1.22007e-11 Final line search alpha, max atom move = 1 1.22007e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57466 | 0.57466 | 0.57466 | 0.0 | 83.85 Neigh | 0.01632 | 0.01632 | 0.01632 | 0.0 | 2.38 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 3.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.12 Other | | 0.07069 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451777 -389.01076 -389.01076 -173.6928 -187.15073 70.600581 -404.52826 -389.01076 0 451800 -389.01368 -389.01368 -90.83089 -91.201356 -91.843699 -89.447615 -389.01368 0 451900 -389.01398 -389.01398 -9.2842973 -13.736979 -4.9440989 -9.1718141 -389.01398 0 452000 -389.01399 -389.01399 3.5437855 4.2498407 3.543363 2.8381527 -389.01399 0 452100 -389.01399 -389.01399 -0.0036572138 -0.054516224 0.011023853 0.032520729 -389.01399 0 452200 -389.01399 -389.01399 0.036448208 0.043272135 0.039838188 0.026234301 -389.01399 0 452300 -389.01399 -389.01399 6.3135532e-05 3.5282502e-05 3.4765591e-05 0.0001193585 -389.01399 0 452400 -389.01399 -389.01399 1.4757588e-06 2.0629836e-06 1.2719372e-06 1.0923556e-06 -389.01399 0 452500 -389.01399 -389.01399 3.1384284e-07 1.5891775e-06 -1.1821402e-06 5.3449123e-07 -389.01399 0 452587 -389.01399 -389.01399 -1.3751856e-08 -2.9463701e-08 -3.4100343e-08 2.2308477e-08 -389.01399 0 Loop time of 0.712951 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.010758817 -389.013985454 -389.013985454 Force two-norm initial, final = 0.567923 6.0957e-11 Force max component initial, final = 0.48807 4.11151e-11 Final line search alpha, max atom move = 1 4.11151e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57989 | 0.57989 | 0.57989 | 0.0 | 81.34 Neigh | 0.037654 | 0.037654 | 0.037654 | 0.0 | 5.28 Comm | 0.024581 | 0.024581 | 0.024581 | 0.0 | 3.45 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.11 Other | | 0.06983 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 79 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452587 -389.07853 -389.07853 -169.04105 -112.05527 57.405402 -452.4733 -389.07853 0 452600 -389.0818 -389.0818 101.79481 25.924532 196.36674 83.093164 -389.0818 0 452700 -389.08241 -389.08241 -0.52693572 -2.0150305 2.3916781 -1.9574548 -389.08241 0 452800 -389.08242 -389.08242 -0.093859036 -0.2262602 -0.03936262 -0.015954294 -389.08242 0 452900 -389.08242 -389.08242 -0.21410815 -0.14145422 0.086194295 -0.58706451 -389.08242 0 453000 -389.08242 -389.08242 0.0010592517 -0.01097258 0.008669136 0.0054811992 -389.08242 0 453064 -389.08242 -389.08242 0.0063325734 0.0062113716 0.0041518398 0.0086345089 -389.08242 0 Loop time of 0.415911 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.078532519 -389.082416083 -389.082416083 Force two-norm initial, final = 0.595042 1.52217e-05 Force max component initial, final = 0.545723 1.0416e-05 Final line search alpha, max atom move = 1 1.0416e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33493 | 0.33493 | 0.33493 | 0.0 | 80.53 Neigh | 0.026187 | 0.026187 | 0.026187 | 0.0 | 6.30 Comm | 0.014335 | 0.014335 | 0.014335 | 0.0 | 3.45 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.12 Other | | 0.03985 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453064 -389.15291 -389.15291 -151.91076 -35.64664 44.288019 -464.37366 -389.15291 0 453100 -389.15653 -389.15653 2.1001015 2.0372793 6.3861756 -2.1231503 -389.15653 0 453200 -389.15665 -389.15665 -0.47223563 0.55950316 -3.5265914 1.5503814 -389.15665 0 453300 -389.15665 -389.15665 -0.45524341 -1.1712125 0.10718955 -0.30170727 -389.15665 0 453400 -389.15665 -389.15665 -0.08468359 0.43786195 -0.5396872 -0.15222552 -389.15665 0 453500 -389.15665 -389.15665 0.0075201295 0.0017956086 0.0056319317 0.015132848 -389.15665 0 453600 -389.15665 -389.15665 5.7920706e-05 0.00028294192 0.00076376113 -0.00087294093 -389.15665 0 453700 -389.15665 -389.15665 4.537105e-05 -0.00051349154 -1.4939653e-05 0.00066454434 -389.15665 0 453705 -389.15665 -389.15665 -0.00096237696 -0.001183739 -0.00086969765 -0.0008336942 -389.15665 0 Loop time of 0.601003 on 1 procs for 641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.152913426 -389.156651511 -389.156651511 Force two-norm initial, final = 0.593142 2.04468e-06 Force max component initial, final = 0.559895 1.42676e-06 Final line search alpha, max atom move = 1 1.42676e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47104 | 0.47104 | 0.47104 | 0.0 | 78.38 Neigh | 0.048536 | 0.048536 | 0.048536 | 0.0 | 8.08 Comm | 0.020753 | 0.020753 | 0.020753 | 0.0 | 3.45 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.03 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.12 Other | | 0.0598 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453705 -389.22593 -389.22593 -125.4092 35.522899 41.964268 -453.71477 -389.22593 0 453800 -389.22891 -389.22891 -17.599046 -14.56661 -18.529183 -19.701344 -389.22891 0 453900 -389.22896 -389.22896 0.43335756 0.87332851 0.36010379 0.066640361 -389.22896 0 454000 -389.22896 -389.22896 0.7404187 0.45650957 0.70518602 1.0595605 -389.22896 0 454100 -389.22896 -389.22896 -0.023199081 -0.41248525 -0.16987246 0.51276046 -389.22896 0 454200 -389.22896 -389.22896 -0.00010774646 0.00089056412 -0.00087520638 -0.0003385971 -389.22896 0 454300 -389.22896 -389.22896 -8.2814308e-06 5.9472357e-05 -0.00028711491 0.00020279826 -389.22896 0 454400 -389.22896 -389.22896 -5.0523876e-07 -3.1696687e-06 -5.7671916e-06 7.421144e-06 -389.22896 0 454500 -389.22896 -389.22896 -4.746983e-08 -5.2142081e-08 -3.2016346e-08 -5.8251063e-08 -389.22896 0 454518 -389.22896 -389.22896 6.3618063e-08 5.4816817e-08 6.6637821e-08 6.9399552e-08 -389.22896 0 Loop time of 0.688782 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225927019 -389.228956775 -389.228956775 Force two-norm initial, final = 0.574546 1.3358e-10 Force max component initial, final = 0.546902 8.3683e-11 Final line search alpha, max atom move = 1 8.3683e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55654 | 0.55654 | 0.55654 | 0.0 | 80.80 Neigh | 0.042071 | 0.042071 | 0.042071 | 0.0 | 6.11 Comm | 0.022855 | 0.022855 | 0.022855 | 0.0 | 3.32 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.12 Other | | 0.06633 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454518 -389.28941 -389.28941 -108.24711 72.702074 29.519073 -426.96249 -389.28941 0 454600 -389.29163 -389.29163 -0.62243562 0.067293622 -0.74733281 -1.1872677 -389.29163 0 454700 -389.29164 -389.29164 0.20711628 1.5558454 -0.42567511 -0.50882145 -389.29164 0 454800 -389.29164 -389.29164 0.016474296 -0.29969013 0.16080341 0.18830961 -389.29164 0 454900 -389.29164 -389.29164 -0.090513254 -0.058430902 -0.25165436 0.038545498 -389.29164 0 455000 -389.29164 -389.29164 0.0068498437 0.0066542848 0.008154662 0.0057405842 -389.29164 0 455100 -389.29164 -389.29164 -4.619555e-05 -3.1359152e-05 -6.9742804e-05 -3.7484694e-05 -389.29164 0 455159 -389.29164 -389.29164 -3.8758178e-08 -1.3633683e-07 2.0112838e-07 -1.8106609e-07 -389.29164 0 Loop time of 0.546008 on 1 procs for 641 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 = -389.289406076 -389.291636332 -389.291636332 Force two-norm initial, final = 0.539524 1.48521e-09 Force max component initial, final = 0.514554 3.04057e-10 Final line search alpha, max atom move = 1 3.04057e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45452 | 0.45452 | 0.45452 | 0.0 | 83.24 Neigh | 0.017697 | 0.017697 | 0.017697 | 0.0 | 3.24 Comm | 0.017869 | 0.017869 | 0.017869 | 0.0 | 3.27 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.12 Other | | 0.05516 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455159 -389.33714 -389.33714 -101.74248 67.532157 2.835363 -375.59496 -389.33714 0 455200 -389.33849 -389.33849 9.157938 10.82156 13.284296 3.3679575 -389.33849 0 455300 -389.33858 -389.33858 0.027117492 0.32699877 -0.22205395 -0.023592341 -389.33858 0 455400 -389.33858 -389.33858 -0.010755882 0.11525968 0.069077648 -0.21660498 -389.33858 0 455500 -389.33858 -389.33858 3.3890815e-05 4.1083583e-05 8.5537047e-05 -2.4948185e-05 -389.33858 0 455600 -389.33858 -389.33858 -4.9714503e-08 -5.9576297e-07 -4.704582e-07 9.1707766e-07 -389.33858 0 455700 -389.33858 -389.33858 7.3663485e-09 2.0326453e-08 -1.2589671e-08 1.4362263e-08 -389.33858 0 455770 -389.33858 -389.33858 4.4076524e-09 1.1891898e-08 -6.3799438e-09 7.7110028e-09 -389.33858 0 Loop time of 0.563809 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33714425 -389.33858407 -389.33858407 Force two-norm initial, final = 0.469626 1.94435e-11 Force max component initial, final = 0.452575 1.43234e-11 Final line search alpha, max atom move = 1 1.43234e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44999 | 0.44999 | 0.44999 | 0.0 | 79.81 Neigh | 0.038116 | 0.038116 | 0.038116 | 0.0 | 6.76 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 3.37 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.12 Other | | 0.05591 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455770 -389.36583 -389.36583 -105.1145 12.155615 -27.290547 -300.20855 -389.36583 0 455800 -389.36647 -389.36647 -5.1550282 -7.5179799 -4.4740229 -3.4730818 -389.36647 0 455900 -389.36657 -389.36657 -1.3176796 -1.9123826 4.8484174 -6.8890736 -389.36657 0 456000 -389.36657 -389.36657 0.073164477 -0.25522725 -0.031335613 0.50605629 -389.36657 0 456100 -389.36657 -389.36657 0.11851869 0.34162023 0.29514003 -0.28120418 -389.36657 0 456200 -389.36657 -389.36657 0.00501977 0.009873441 -0.00080763476 0.0059935038 -389.36657 0 456300 -389.36657 -389.36657 9.1811664e-05 0.00036379772 -0.00022456748 0.00013620475 -389.36657 0 456367 -389.36657 -389.36657 -0.0001506351 -0.00015793766 -0.00016249072 -0.00013147692 -389.36657 0 Loop time of 0.523624 on 1 procs for 597 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365826074 -389.366571534 -389.366571534 Force two-norm initial, final = 0.367951 3.18685e-07 Force max component initial, final = 0.361682 1.9572e-07 Final line search alpha, max atom move = 1 1.9572e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42412 | 0.42412 | 0.42412 | 0.0 | 81.00 Neigh | 0.029022 | 0.029022 | 0.029022 | 0.0 | 5.54 Comm | 0.017479 | 0.017479 | 0.017479 | 0.0 | 3.34 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.11 Other | | 0.05227 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456367 -389.37427 -389.37427 -104.18378 -38.256558 -57.578975 -216.71581 -389.37427 0 456400 -389.3745 -389.3745 -10.436368 -16.65383 -9.4767874 -5.1784859 -389.3745 0 456500 -389.37453 -389.37453 -0.38895676 0.91544072 1.2327785 -3.3150895 -389.37453 0 456600 -389.37453 -389.37453 0.095033504 0.3542937 -0.11097744 0.041784257 -389.37453 0 456700 -389.37453 -389.37453 0.0089090465 -0.025900035 0.06296095 -0.010333776 -389.37453 0 456756 -389.37453 -389.37453 0.0085163628 0.010825809 0.004771925 0.0099513548 -389.37453 0 Loop time of 0.367088 on 1 procs for 389 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 = -389.374265523 -389.374533677 -389.374533677 Force two-norm initial, final = 0.275275 1.88379e-05 Force max component initial, final = 0.261051 1.30377e-05 Final line search alpha, max atom move = 1 1.30377e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29219 | 0.29219 | 0.29219 | 0.0 | 79.60 Neigh | 0.025419 | 0.025419 | 0.025419 | 0.0 | 6.92 Comm | 0.012501 | 0.012501 | 0.012501 | 0.0 | 3.41 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.11 Other | | 0.0365 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 53 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 : 456756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456756 -389.36064 -389.36064 -71.153375 -77.710339 -76.199877 -59.549908 -389.36064 0 456800 -389.36076 -389.36076 -0.68731943 -0.6227649 -0.84820871 -0.59098467 -389.36076 0 456900 -389.36076 -389.36076 -0.11787412 -0.13136059 -0.069822076 -0.1524397 -389.36076 0 457000 -389.36076 -389.36076 0.0015026548 0.0025059634 -0.0011732078 0.0031752089 -389.36076 0 457100 -389.36076 -389.36076 -0.00062255767 -0.00078020517 -0.00021278512 -0.00087468271 -389.36076 0 457200 -389.36076 -389.36076 9.6301775e-09 4.0598163e-07 -5.7335969e-07 1.9626859e-07 -389.36076 0 457300 -389.36076 -389.36076 1.3925684e-08 1.2877595e-08 4.3422402e-08 -1.4522945e-08 -389.36076 0 457383 -389.36076 -389.36076 -2.3228487e-09 2.0640645e-09 -5.4323708e-09 -3.6002399e-09 -389.36076 0 Loop time of 0.498434 on 1 procs for 627 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 = -389.360644764 -389.36076476 -389.36076476 Force two-norm initial, final = 0.155809 8.44531e-12 Force max component initial, final = 0.0935948 6.54236e-12 Final line search alpha, max atom move = 1 6.54236e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42463 | 0.42463 | 0.42463 | 0.0 | 85.19 Neigh | 0.0059361 | 0.0059361 | 0.0059361 | 0.0 | 1.19 Comm | 0.015889 | 0.015889 | 0.015889 | 0.0 | 3.19 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.03 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.13 Other | | 0.0512 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457383 -389.32393 -389.32393 -34.3434 -121.58504 -85.851016 104.40586 -389.32393 0 457400 -389.32452 -389.32452 18.643025 4.6191332 8.8871953 42.422745 -389.32452 0 457500 -389.32454 -389.32454 0.43960916 0.8125989 -1.3123312 1.8185598 -389.32454 0 457600 -389.32454 -389.32454 0.56782819 1.0292929 0.38556615 0.28862549 -389.32454 0 457700 -389.32454 -389.32454 0.17869171 0.19984397 0.080854299 0.25537685 -389.32454 0 457800 -389.32454 -389.32454 9.7923615e-06 0.0016910706 -0.0015568385 -0.00010485499 -389.32454 0 457900 -389.32454 -389.32454 -4.7243743e-05 -0.00011247527 -7.6784586e-05 4.7528625e-05 -389.32454 0 458000 -389.32454 -389.32454 -2.5774676e-09 1.2949404e-06 -1.34383e-07 -1.1682898e-06 -389.32454 0 458100 -389.32454 -389.32454 -1.3708023e-08 1.023077e-08 -5.7433016e-08 6.0781761e-09 -389.32454 0 458200 -389.32454 -389.32454 -1.0637648e-09 -1.8565803e-09 -4.7417854e-10 -8.6053546e-10 -389.32454 0 458206 -389.32454 -389.32454 -1.6833675e-09 -5.8407512e-10 -2.9605649e-09 -1.5054624e-09 -389.32454 0 Loop time of 0.698951 on 1 procs for 823 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 = -389.32392825 -389.324542971 -389.324542971 Force two-norm initial, final = 0.238914 4.81193e-12 Force max component initial, final = 0.146425 3.56546e-12 Final line search alpha, max atom move = 1 3.56546e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59205 | 0.59205 | 0.59205 | 0.0 | 84.71 Neigh | 0.011403 | 0.011403 | 0.011403 | 0.0 | 1.63 Comm | 0.022316 | 0.022316 | 0.022316 | 0.0 | 3.19 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.12 Other | | 0.07212 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458206 -389.2674 -389.2674 12.163719 -113.03215 -81.081389 230.6047 -389.2674 0 458300 -389.26886 -389.26886 0.17860256 -0.84686145 -0.11435366 1.4970228 -389.26886 0 458400 -389.26886 -389.26886 -1.273907 -1.651314 -1.6114806 -0.5589264 -389.26886 0 458500 -389.26886 -389.26886 -0.00029049669 0.0018883904 0.0024919499 -0.0052518304 -389.26886 0 458600 -389.26886 -389.26886 -0.00017016167 -0.00069603368 -0.00010945559 0.00029500426 -389.26886 0 458700 -389.26886 -389.26886 3.8498515e-07 3.5947294e-07 2.4972367e-07 5.4575883e-07 -389.26886 0 458746 -389.26886 -389.26886 3.3684316e-09 6.9679452e-10 7.0083376e-09 2.4001628e-09 -389.26886 0 Loop time of 0.485057 on 1 procs for 540 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.267396527 -389.268864263 -389.268864263 Force two-norm initial, final = 0.354751 9.39539e-12 Force max component initial, final = 0.277706 8.44059e-12 Final line search alpha, max atom move = 1 8.44059e-12 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39642 | 0.39642 | 0.39642 | 0.0 | 81.73 Neigh | 0.02259 | 0.02259 | 0.02259 | 0.0 | 4.66 Comm | 0.016037 | 0.016037 | 0.016037 | 0.0 | 3.31 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.12 Other | | 0.04933 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458746 -389.19724 -389.19724 44.714681 -96.723396 -65.044483 295.91192 -389.19724 0 458800 -389.19948 -389.19948 -0.14251149 -0.85803252 0.36674426 0.063753789 -389.19948 0 458900 -389.1995 -389.1995 -0.060996468 -0.096596571 -0.055315048 -0.031077783 -389.1995 0 459000 -389.1995 -389.1995 0.0049207322 0.035391979 -0.009574383 -0.0110554 -389.1995 0 459100 -389.1995 -389.1995 1.6373167e-07 -1.8260575e-05 3.0084384e-05 -1.1332614e-05 -389.1995 0 459200 -389.1995 -389.1995 -6.7871822e-08 -7.2633577e-08 -6.8618181e-08 -6.2363709e-08 -389.1995 0 459300 -389.1995 -389.1995 -7.8668906e-09 -6.0678833e-09 -7.6402799e-09 -9.8925086e-09 -389.1995 0 459349 -389.1995 -389.1995 5.6867945e-10 -2.8602293e-11 2.6457657e-09 -9.1112508e-10 -389.1995 0 Loop time of 0.520413 on 1 procs for 603 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 = -389.197240883 -389.199503862 -389.199503862 Force two-norm initial, final = 0.422891 4.73566e-12 Force max component initial, final = 0.356358 3.18665e-12 Final line search alpha, max atom move = 1 3.18665e-12 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42918 | 0.42918 | 0.42918 | 0.0 | 82.47 Neigh | 0.02216 | 0.02216 | 0.02216 | 0.0 | 4.26 Comm | 0.01675 | 0.01675 | 0.01675 | 0.0 | 3.22 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.11 Other | | 0.05162 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459349 -389.15045 -389.15045 130.31872 24.178597 35.030091 331.74746 -389.15045 0 459400 -389.15158 -389.15158 -8.4655335 -12.904048 0.98237413 -13.474927 -389.15158 0 459500 -389.15161 -389.15161 1.6287949 3.1186609 0.84505488 0.92266906 -389.15161 0 459600 -389.15161 -389.15161 0.39177763 0.94188766 0.21319781 0.020247415 -389.15161 0 459700 -389.15161 -389.15161 0.32066204 0.31672526 0.72064209 -0.075381238 -389.15161 0 459800 -389.15161 -389.15161 0.075518094 -0.077431193 0.13654387 0.16744161 -389.15161 0 459900 -389.15161 -389.15161 0.0008551327 0.00093664904 0.00088432757 0.0007444215 -389.15161 0 460000 -389.15161 -389.15161 4.6957409e-05 -2.5496285e-05 0.0001204458 4.5922709e-05 -389.15161 0 460100 -389.15161 -389.15161 1.8003765e-06 9.6029358e-07 2.530013e-06 1.910823e-06 -389.15161 0 460200 -389.15161 -389.15161 9.1616914e-09 3.0033445e-08 8.8644091e-09 -1.141278e-08 -389.15161 0 460281 -389.15161 -389.15161 6.1954583e-10 -4.0536916e-10 -4.0450292e-10 2.6685096e-09 -389.15161 0 Loop time of 0.765184 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 = -389.15045268 -389.151607747 -389.151607747 Force two-norm initial, final = 0.417001 4.57243e-12 Force max component initial, final = 0.399541 3.21342e-12 Final line search alpha, max atom move = 1 3.21342e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64118 | 0.64118 | 0.64118 | 0.0 | 83.79 Neigh | 0.02354 | 0.02354 | 0.02354 | 0.0 | 3.08 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 3.19 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.11 Other | | 0.07499 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460281 -389.06696 -389.06696 82.691874 -67.178708 -50.746355 366.00069 -389.06696 0 460300 -389.07012 -389.07012 -22.526937 -19.284066 -22.885615 -25.411129 -389.07012 0 460400 -389.07032 -389.07032 -0.21343408 -1.7618896 -0.88779492 2.0093823 -389.07032 0 460500 -389.07032 -389.07032 -0.20556796 -0.60900671 -0.58723072 0.57953354 -389.07032 0 460600 -389.07032 -389.07032 -0.29366875 -0.37622905 -0.71963502 0.21485781 -389.07032 0 460700 -389.07032 -389.07032 -0.005219294 -0.0078805314 -0.0052673156 -0.0025100351 -389.07032 0 460800 -389.07032 -389.07032 -0.00086202598 -0.00078182478 -0.00099779547 -0.00080645768 -389.07032 0 460900 -389.07032 -389.07032 -5.0823486e-06 -4.2602383e-06 -4.5936172e-06 -6.3931903e-06 -389.07032 0 461000 -389.07032 -389.07032 -2.3009667e-07 -1.3847658e-07 3.0533291e-07 -8.5714634e-07 -389.07032 0 461100 -389.07032 -389.07032 2.5137306e-09 4.7860216e-09 5.0138037e-09 -2.2586336e-09 -389.07032 0 461138 -389.07032 -389.07032 1.331196e-08 1.4596162e-08 1.5597594e-08 9.7421233e-09 -389.07032 0 Loop time of 0.744784 on 1 procs for 857 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.066955625 -389.070320602 -389.070320602 Force two-norm initial, final = 0.501079 3.20582e-11 Force max component initial, final = 0.440871 1.87926e-11 Final line search alpha, max atom move = 1 1.87926e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60795 | 0.60795 | 0.60795 | 0.0 | 81.63 Neigh | 0.038981 | 0.038981 | 0.038981 | 0.0 | 5.23 Comm | 0.024415 | 0.024415 | 0.024415 | 0.0 | 3.28 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.12 Other | | 0.07235 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461138 -388.98921 -388.98921 154.28893 59.538016 -48.51401 451.84278 -388.98921 0 461200 -388.99321 -388.99321 -3.0750932 -14.300572 11.169685 -6.094393 -388.99321 0 461300 -388.99323 -388.99323 2.3893437 2.7584273 1.9838721 2.4257317 -388.99323 0 461400 -388.99323 -388.99323 0.22149946 0.074872898 0.53759901 0.05202647 -388.99323 0 461500 -388.99323 -388.99323 -0.01225557 0.061878503 -0.23806992 0.1394247 -388.99323 0 461600 -388.99323 -388.99323 0.00095706488 0.0010593428 0.00075364892 0.0010582029 -388.99323 0 461700 -388.99323 -388.99323 -3.4923038e-08 -2.8228692e-09 3.4426598e-08 -1.3637284e-07 -388.99323 0 461800 -388.99323 -388.99323 6.1128893e-08 8.3291903e-08 9.2019e-08 8.0757747e-09 -388.99323 0 461877 -388.99323 -388.99323 -4.2803751e-10 -1.037089e-09 5.0393341e-11 -2.9741687e-10 -388.99323 0 Loop time of 0.650667 on 1 procs for 739 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 = -388.989212541 -388.993229921 -388.993229921 Force two-norm initial, final = 0.595332 4.17113e-12 Force max component initial, final = 0.544357 1.24978e-12 Final line search alpha, max atom move = 1 1.24978e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53261 | 0.53261 | 0.53261 | 0.0 | 81.86 Neigh | 0.031016 | 0.031016 | 0.031016 | 0.0 | 4.77 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 3.25 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.12 Other | | 0.06496 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461877 -388.9221 -388.9221 199.78445 189.33631 -64.818871 474.83592 -388.9221 0 461900 -388.92547 -388.92547 -118.86125 -49.850303 -221.70728 -85.02617 -388.92547 0 462000 -388.92587 -388.92587 -0.27973477 -0.169037 -0.26449145 -0.40567585 -388.92587 0 462100 -388.92587 -388.92587 -1.3288762 -2.3054528 -0.92453075 -0.75664517 -388.92587 0 462200 -388.92587 -388.92587 -0.42816249 -0.32116863 -0.018028534 -0.94529032 -388.92587 0 462300 -388.92587 -388.92587 -0.43774682 -0.53042535 -0.35621624 -0.42659887 -388.92587 0 462400 -388.92587 -388.92587 -0.46445197 -0.50991474 -0.35180214 -0.53163903 -388.92587 0 462500 -388.92587 -388.92587 -0.08787135 -0.049202983 -0.1445352 -0.06987587 -388.92587 0 462600 -388.92587 -388.92587 -0.018390014 -0.016796103 -0.014626713 -0.023747225 -388.92587 0 462700 -388.92587 -388.92587 -0.046498493 -0.032002663 -0.039590443 -0.067902373 -388.92587 0 462800 -388.92587 -388.92587 -0.00030283545 -0.00020305877 -0.00035509003 -0.00035035756 -388.92587 0 462900 -388.92587 -388.92587 -8.7733601e-08 -3.4748834e-07 3.8060314e-07 -2.963156e-07 -388.92587 0 463000 -388.92587 -388.92587 -8.846914e-09 1.0463046e-08 -1.8698932e-08 -1.8304856e-08 -388.92587 0 463100 -388.92587 -388.92587 -5.6655112e-10 -2.3766875e-09 9.0806497e-10 -2.3103079e-10 -388.92587 0 463135 -388.92587 -388.92587 2.2029151e-09 2.1335958e-10 2.315511e-09 4.0798748e-09 -388.92587 0 Loop time of 1.08777 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922099878 -388.925869717 -388.925869717 Force two-norm initial, final = 0.651845 6.82583e-12 Force max component initial, final = 0.572227 4.91614e-12 Final line search alpha, max atom move = 1 4.91614e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91643 | 0.91643 | 0.91643 | 0.0 | 84.25 Neigh | 0.023807 | 0.023807 | 0.023807 | 0.0 | 2.19 Comm | 0.034609 | 0.034609 | 0.034609 | 0.0 | 3.18 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.03 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.12 Other | | 0.1114 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463135 -388.86747 -388.86747 185.06032 222.91587 -84.797514 417.06259 -388.86747 0 463200 -388.87013 -388.87013 0.20922859 0.077727955 0.055957314 0.49400051 -388.87013 0 463300 -388.87019 -388.87019 0.1328113 -0.1983057 0.22608031 0.3706593 -388.87019 0 463400 -388.87019 -388.87019 0.092740431 0.024559647 0.17246808 0.081193563 -388.87019 0 463500 -388.87019 -388.87019 -2.5256966e-07 6.0586523e-05 -6.6621846e-05 5.2776145e-06 -388.87019 0 463600 -388.87019 -388.87019 -6.4807062e-08 -5.3664531e-08 -9.1317935e-08 -4.943872e-08 -388.87019 0 463700 -388.87019 -388.87019 -3.1535564e-09 -5.1543663e-09 -2.0344581e-09 -2.2718447e-09 -388.87019 0 463711 -388.87019 -388.87019 7.5700475e-09 4.3332637e-09 3.4302583e-09 1.494662e-08 -388.87019 0 Loop time of 0.521666 on 1 procs for 576 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867471184 -388.870189592 -388.870189592 Force two-norm initial, final = 0.599521 2.09556e-11 Force max component initial, final = 0.502804 1.80177e-11 Final line search alpha, max atom move = 1 1.80177e-11 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42222 | 0.42222 | 0.42222 | 0.0 | 80.94 Neigh | 0.029932 | 0.029932 | 0.029932 | 0.0 | 5.74 Comm | 0.017266 | 0.017266 | 0.017266 | 0.0 | 3.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.0515 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463711 -388.824 -388.824 109.19455 128.49889 -100.76879 299.85354 -388.824 0 463800 -388.82535 -388.82535 -5.4989574 -5.092839 -5.4510995 -5.9529336 -388.82535 0 463900 -388.82535 -388.82535 0.20152256 -0.67101627 -0.54121395 1.8167979 -388.82535 0 464000 -388.82535 -388.82535 0.95729641 1.416864 0.56609354 0.8889317 -388.82535 0 464100 -388.82535 -388.82535 -0.42982439 -0.39845656 -0.504635 -0.38638161 -388.82535 0 464200 -388.82535 -388.82535 -0.00022619958 0.00051256974 -0.0002515805 -0.00093958797 -388.82535 0 464300 -388.82535 -388.82535 5.5551395e-06 -5.363797e-05 3.0188465e-05 4.0114923e-05 -388.82535 0 464400 -388.82535 -388.82535 -2.4053639e-07 -8.6484243e-07 6.9406275e-06 -6.7973942e-06 -388.82535 0 464471 -388.82535 -388.82535 4.9688061e-07 5.3825768e-07 7.0181038e-07 2.5057377e-07 -388.82535 0 Loop time of 0.689865 on 1 procs for 760 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.824003998 -388.825349814 -388.825349814 Force two-norm initial, final = 0.423726 1.12316e-09 Force max component initial, final = 0.361641 8.46896e-10 Final line search alpha, max atom move = 1 8.46896e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56635 | 0.56635 | 0.56635 | 0.0 | 82.10 Neigh | 0.030848 | 0.030848 | 0.030848 | 0.0 | 4.47 Comm | 0.022336 | 0.022336 | 0.022336 | 0.0 | 3.24 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.12 Other | | 0.06937 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 62 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 : 464471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464471 -388.79128 -388.79128 40.852507 -8.2909372 -94.7469 225.59536 -388.79128 0 464500 -388.79183 -388.79183 -0.12455833 35.601802 -31.442932 -4.5325453 -388.79183 0 464600 -388.79192 -388.79192 -0.25566989 -0.015595609 -0.46854335 -0.28287071 -388.79192 0 464700 -388.79192 -388.79192 -0.017497906 -0.47858529 0.099479011 0.32661257 -388.79192 0 464800 -388.79192 -388.79192 -0.0048006225 0.22605289 -0.027108509 -0.21334625 -388.79192 0 464900 -388.79192 -388.79192 -0.0075277796 -0.0060231129 -0.010377857 -0.0061823695 -388.79192 0 465000 -388.79192 -388.79192 -0.0032979999 -0.003733291 -0.0030358606 -0.0031248482 -388.79192 0 465100 -388.79192 -388.79192 -1.1159902e-05 -8.5331981e-06 -1.6822053e-05 -8.1244565e-06 -388.79192 0 465200 -388.79192 -388.79192 -5.7756473e-08 -9.2122836e-07 1.7102992e-06 -9.6234027e-07 -388.79192 0 465300 -388.79192 -388.79192 3.16788e-09 8.180397e-09 -1.5338926e-09 2.8571355e-09 -388.79192 0 465326 -388.79192 -388.79192 -1.299159e-09 1.5327558e-08 -8.2035067e-09 -1.1021528e-08 -388.79192 0 Loop time of 0.748505 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 = -388.791282545 -388.79192363 -388.79192363 Force two-norm initial, final = 0.300737 2.53244e-11 Force max component initial, final = 0.272156 1.84943e-11 Final line search alpha, max atom move = 1 1.84943e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62634 | 0.62634 | 0.62634 | 0.0 | 83.68 Neigh | 0.020526 | 0.020526 | 0.020526 | 0.0 | 2.74 Comm | 0.024519 | 0.024519 | 0.024519 | 0.0 | 3.28 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.12 Other | | 0.07601 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465326 -388.77327 -388.77327 29.384525 -48.187172 -58.011861 194.35261 -388.77327 0 465400 -388.77362 -388.77362 -0.16141931 -3.6430679 -1.9540015 5.1128115 -388.77362 0 465500 -388.77363 -388.77363 -0.40043757 0.42078394 -0.53600908 -1.0860876 -388.77363 0 465600 -388.77363 -388.77363 -0.37599427 0.036212801 -0.46869169 -0.69550394 -388.77363 0 465700 -388.77363 -388.77363 -0.0070614753 -0.15946539 0.020811073 0.11746989 -388.77363 0 465800 -388.77363 -388.77363 -0.0012505767 -0.0010206715 -0.0025495001 -0.00018155857 -388.77363 0 465900 -388.77363 -388.77363 -0.00012569787 -4.5720998e-05 -0.00016521779 -0.00016615481 -388.77363 0 466000 -388.77363 -388.77363 -5.0157408e-07 -3.2487776e-07 -3.4305392e-07 -8.3679056e-07 -388.77363 0 466100 -388.77363 -388.77363 -4.4528111e-07 -3.1425651e-07 -2.8786085e-07 -7.3372597e-07 -388.77363 0 466200 -388.77363 -388.77363 2.4410157e-08 2.7960652e-08 -8.5118778e-09 5.3781697e-08 -388.77363 0 466240 -388.77363 -388.77363 2.4053336e-09 -2.8637836e-10 3.3312078e-09 4.1711714e-09 -388.77363 0 Loop time of 0.790386 on 1 procs for 914 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 = -388.773272438 -388.773630828 -388.773630828 Force two-norm initial, final = 0.253527 7.0887e-12 Force max component initial, final = 0.234504 5.03191e-12 Final line search alpha, max atom move = 1 5.03191e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65971 | 0.65971 | 0.65971 | 0.0 | 83.47 Neigh | 0.024307 | 0.024307 | 0.024307 | 0.0 | 3.08 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 3.22 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.13 Other | | 0.07975 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466240 -388.77387 -388.77387 91.801291 64.39006 3.1183277 207.89548 -388.77387 0 466300 -388.77415 -388.77415 2.1403025 1.0652453 -2.758029 8.1136911 -388.77415 0 466400 -388.77419 -388.77419 -0.89595537 -2.6306518 -2.2904028 2.2331885 -388.77419 0 466500 -388.77419 -388.77419 -0.06650884 -0.079714301 -0.30515869 0.18534647 -388.77419 0 466600 -388.77419 -388.77419 -0.00016239641 1.957798e-05 -0.00048452273 -2.2244491e-05 -388.77419 0 466700 -388.77419 -388.77419 -8.6832207e-08 -2.1786392e-07 -5.028241e-07 4.6019141e-07 -388.77419 0 466800 -388.77419 -388.77419 1.0677445e-08 3.4020812e-09 1.5869908e-08 1.2760345e-08 -388.77419 0 466835 -388.77419 -388.77419 -6.0945658e-10 -5.3378838e-10 -8.3797364e-10 -4.5660773e-10 -388.77419 0 Loop time of 0.528776 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773866788 -388.774188322 -388.774188322 Force two-norm initial, final = 0.263897 3.0942e-12 Force max component initial, final = 0.250878 1.01153e-12 Final line search alpha, max atom move = 1 1.01153e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42464 | 0.42464 | 0.42464 | 0.0 | 80.31 Neigh | 0.03507 | 0.03507 | 0.03507 | 0.0 | 6.63 Comm | 0.018095 | 0.018095 | 0.018095 | 0.0 | 3.42 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.11 Other | | 0.05026 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 83 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466835 -388.79278 -388.79278 132.13615 150.79715 60.816933 184.79438 -388.79278 0 466900 -388.79297 -388.79297 -0.086369199 7.2305759 -7.3079739 -0.18170961 -388.79297 0 467000 -388.79298 -388.79298 0.1699759 -0.31843733 1.2892338 -0.46086877 -388.79298 0 467100 -388.79298 -388.79298 0.14812875 0.18350632 0.13280997 0.12806996 -388.79298 0 467200 -388.79298 -388.79298 0.0043279716 0.011217755 0.015919684 -0.014153524 -388.79298 0 467300 -388.79298 -388.79298 0.0011716829 0.00099600014 0.0014163363 0.0011027123 -388.79298 0 467400 -388.79298 -388.79298 -3.9024232e-08 -1.4428857e-07 -7.1964262e-08 9.9180133e-08 -388.79298 0 467500 -388.79298 -388.79298 -7.2096659e-09 -7.8701683e-09 -4.5083838e-09 -9.2504457e-09 -388.79298 0 467600 -388.79298 -388.79298 -4.1378188e-10 9.30502e-10 -1.5391392e-09 -6.3270848e-10 -388.79298 0 467634 -388.79298 -388.79298 8.5238444e-10 1.1728483e-09 4.7035638e-10 9.1394865e-10 -388.79298 0 Loop time of 0.676038 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.792781766 -388.792982501 -388.792982501 Force two-norm initial, final = 0.297842 2.36233e-12 Force max component initial, final = 0.223045 1.41577e-12 Final line search alpha, max atom move = 1 1.41577e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56817 | 0.56817 | 0.56817 | 0.0 | 84.04 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.60 Comm | 0.022357 | 0.022357 | 0.022357 | 0.0 | 3.31 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.12 Other | | 0.06698 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467634 -388.82423 -388.82423 75.665672 60.691482 86.892727 79.412807 -388.82423 0 467700 -388.82434 -388.82434 -0.55334153 -1.5307716 0.67938578 -0.80863882 -388.82434 0 467800 -388.82434 -388.82434 0.2191375 0.22321954 0.25457548 0.17961748 -388.82434 0 467900 -388.82434 -388.82434 0.0025192336 0.0012120724 0.0094285788 -0.0030829505 -388.82434 0 468000 -388.82434 -388.82434 -0.00074758108 -0.017266479 0.014812858 0.00021087781 -388.82434 0 468100 -388.82434 -388.82434 -1.9499384e-05 -7.3553352e-05 4.6561692e-05 -3.1506493e-05 -388.82434 0 468200 -388.82434 -388.82434 3.8850938e-08 3.5540824e-08 4.199162e-08 3.9020371e-08 -388.82434 0 468276 -388.82434 -388.82434 -1.5415579e-09 -9.4652093e-09 -1.6371338e-09 6.4776693e-09 -388.82434 0 Loop time of 0.563166 on 1 procs for 642 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 = -388.824232911 -388.824338471 -388.824338471 Force two-norm initial, final = 0.164483 1.62234e-11 Force max component initial, final = 0.104901 1.14279e-11 Final line search alpha, max atom move = 1 1.14279e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48096 | 0.48096 | 0.48096 | 0.0 | 85.40 Neigh | 0.0047579 | 0.0047579 | 0.0047579 | 0.0 | 0.84 Comm | 0.018446 | 0.018446 | 0.018446 | 0.0 | 3.28 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.12 Other | | 0.05818 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 468276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468276 -388.86261 -388.86261 -32.828851 -110.0757 88.387434 -76.798288 -388.86261 0 468300 -388.8631 -388.8631 4.3996482 8.4991073 -3.3303639 8.0302014 -388.8631 0 468400 -388.86311 -388.86311 -0.078809767 -0.045992004 -0.12856569 -0.061871604 -388.86311 0 468500 -388.86312 -388.86312 -0.39194854 -0.28300979 -0.52967028 -0.36316555 -388.86312 0 468600 -388.86312 -388.86312 -0.038554277 0.014476191 -0.07321938 -0.056919642 -388.86312 0 468700 -388.86312 -388.86312 -0.001660245 -0.0016708964 -0.0016597805 -0.0016500582 -388.86312 0 468800 -388.86312 -388.86312 1.4426593e-06 7.1968882e-06 -2.2731724e-06 -5.9573784e-07 -388.86312 0 468900 -388.86312 -388.86312 -1.8634176e-07 -1.4889434e-07 -2.1600485e-07 -1.941261e-07 -388.86312 0 468924 -388.86312 -388.86312 2.3295297e-09 4.1216276e-09 1.5688829e-09 1.2980785e-09 -388.86312 0 Loop time of 0.549212 on 1 procs for 648 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.862612845 -388.863115117 -388.863115117 Force two-norm initial, final = 0.207827 9.44235e-12 Force max component initial, final = 0.1329 4.97662e-12 Final line search alpha, max atom move = 1 4.97662e-12 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46067 | 0.46067 | 0.46067 | 0.0 | 83.88 Neigh | 0.015091 | 0.015091 | 0.015091 | 0.0 | 2.75 Comm | 0.018168 | 0.018168 | 0.018168 | 0.0 | 3.31 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.12 Other | | 0.05448 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468924 -388.90652 -388.90652 -137.59026 -222.73032 77.576301 -267.61675 -388.90652 0 469000 -388.90825 -388.90825 4.2052651 2.0166373 3.690713 6.908445 -388.90825 0 469100 -388.90827 -388.90827 0.54405854 0.42664857 -0.26462912 1.4701562 -388.90827 0 469200 -388.90828 -388.90828 -0.51762505 -0.33439804 -0.32258664 -0.89589048 -388.90828 0 469300 -388.90828 -388.90828 -0.40164533 -0.35816917 -0.44911511 -0.3976517 -388.90828 0 469400 -388.90828 -388.90828 -0.00030684713 -0.00096367391 0.0071955366 -0.0071524041 -388.90828 0 469500 -388.90828 -388.90828 0.0004380736 0.00044428399 0.00040754059 0.00046239622 -388.90828 0 469600 -388.90828 -388.90828 -1.37809e-07 9.0323512e-07 -1.0393022e-06 -2.7735995e-07 -388.90828 0 469700 -388.90828 -388.90828 1.4833704e-08 1.1471592e-07 4.58922e-08 -1.1610701e-07 -388.90828 0 469776 -388.90828 -388.90828 4.8700063e-09 3.5872174e-09 4.9794371e-09 6.0433645e-09 -388.90828 0 Loop time of 0.812676 on 1 procs for 852 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.906519826 -388.90827582 -388.90827582 Force two-norm initial, final = 0.446882 1.13262e-11 Force max component initial, final = 0.323074 7.29583e-12 Final line search alpha, max atom move = 1 7.29583e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64376 | 0.64376 | 0.64376 | 0.0 | 79.21 Neigh | 0.06137 | 0.06137 | 0.06137 | 0.0 | 7.55 Comm | 0.028128 | 0.028128 | 0.028128 | 0.0 | 3.46 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.11 Other | | 0.07833 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469776 -388.95971 -388.95971 -192.09853 -229.65032 63.842909 -410.48819 -388.95971 0 469800 -388.96264 -388.96264 -41.777171 -28.833309 -1.9752646 -94.522939 -388.96264 0 469900 -388.96294 -388.96294 4.4843166 10.025454 12.276963 -8.849467 -388.96294 0 470000 -388.96295 -388.96295 -1.4115108 -1.4405837 -1.030372 -1.7635768 -388.96295 0 470100 -388.96295 -388.96295 -0.62061357 -0.86016535 -0.74829685 -0.25337852 -388.96295 0 470200 -388.96295 -388.96295 -0.352199 -0.34337265 -0.36520735 -0.34801701 -388.96295 0 470300 -388.96295 -388.96295 -9.9099372e-05 0.0014065167 -0.0014576241 -0.00024619074 -388.96295 0 470400 -388.96295 -388.96295 -3.4258193e-06 6.8170737e-05 -0.00017937468 0.00010092649 -388.96295 0 470434 -388.96295 -388.96295 -6.0716831e-08 2.5938955e-07 -8.5260116e-07 4.1106112e-07 -388.96295 0 Loop time of 0.607528 on 1 procs for 658 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959711293 -388.962947785 -388.962947785 Force two-norm initial, final = 0.593686 9.95257e-09 Force max component initial, final = 0.495403 2.3335e-09 Final line search alpha, max atom move = 1 2.3335e-09 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47998 | 0.47998 | 0.47998 | 0.0 | 79.00 Neigh | 0.047682 | 0.047682 | 0.047682 | 0.0 | 7.85 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 3.54 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.11 Other | | 0.05756 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 108 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 : 470434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470434 -389.02493 -389.02493 -190.37925 -149.4914 50.498793 -472.14513 -389.02493 0 470500 -389.0289 -389.0289 0.71689219 -8.4164806 -13.998632 24.565789 -389.0289 0 470600 -389.02897 -389.02897 0.32846207 -0.03546126 0.42200002 0.59884744 -389.02897 0 470700 -389.02897 -389.02897 -1.6071668 -1.7204693 -2.7900012 -0.31102998 -389.02897 0 470800 -389.02897 -389.02897 -0.0018218106 0.0083353949 0.0064750392 -0.020275866 -389.02897 0 470900 -389.02897 -389.02897 -1.6481735e-06 1.193293e-05 2.3460058e-05 -4.0337509e-05 -389.02897 0 471000 -389.02897 -389.02897 -8.6377274e-09 1.0154027e-09 -3.9965409e-09 -2.2932044e-08 -389.02897 0 471100 -389.02897 -389.02897 3.7863844e-09 1.9410176e-09 1.2833283e-09 8.1348073e-09 -389.02897 0 471200 -389.02897 -389.02897 -1.515567e-09 1.4127803e-09 -4.8682813e-09 -1.0912002e-09 -389.02897 0 471228 -389.02897 -389.02897 -2.5259237e-09 -4.3543026e-09 -3.5025433e-09 2.7907486e-10 -389.02897 0 Loop time of 0.744675 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024934162 -389.028967547 -389.028967547 Force two-norm initial, final = 0.626771 8.54852e-12 Force max component initial, final = 0.569583 5.25151e-12 Final line search alpha, max atom move = 1 5.25151e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59641 | 0.59641 | 0.59641 | 0.0 | 80.09 Neigh | 0.0496 | 0.0496 | 0.0496 | 0.0 | 6.66 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 3.42 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.12 Other | | 0.07216 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 110 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 : 471228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471228 -389.10011 -389.10011 -181.03933 -74.247416 38.994084 -507.86466 -389.10011 0 471300 -389.10451 -389.10451 -32.979851 -52.610766 -11.708508 -34.620278 -389.10451 0 471400 -389.1046 -389.1046 -0.05610513 0.054790233 -0.22191885 -0.0011867723 -389.1046 0 471500 -389.1046 -389.1046 0.12500958 0.34698268 -0.037477193 0.065523252 -389.1046 0 471600 -389.1046 -389.1046 -0.0038967329 -0.027756937 -0.0020291048 0.018095843 -389.1046 0 471700 -389.1046 -389.1046 -5.3151982e-05 -0.00019213513 -8.6820906e-05 0.00011950009 -389.1046 0 471800 -389.1046 -389.1046 -6.8794363e-08 -9.0167001e-08 -8.6541132e-08 -2.9674955e-08 -389.1046 0 471900 -389.1046 -389.1046 -2.6701158e-09 1.5096103e-08 -5.951381e-09 -1.7155069e-08 -389.1046 0 472000 -389.1046 -389.1046 2.032004e-10 7.5038295e-10 7.0452751e-11 -2.112345e-10 -389.1046 0 472080 -389.1046 -389.1046 3.8225102e-10 1.0517886e-09 -8.426126e-10 9.3757704e-10 -389.1046 0 Loop time of 0.74549 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100114748 -389.104599314 -389.104599314 Force two-norm initial, final = 0.651338 2.18412e-12 Force max component initial, final = 0.61244 1.26792e-12 Final line search alpha, max atom move = 1 1.26792e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62093 | 0.62093 | 0.62093 | 0.0 | 83.29 Neigh | 0.024317 | 0.024317 | 0.024317 | 0.0 | 3.26 Comm | 0.024797 | 0.024797 | 0.024797 | 0.0 | 3.33 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.12 Other | | 0.07439 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 53 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 : 472080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472080 -389.17941 -389.17941 -144.92283 14.059286 39.618705 -488.44648 -389.17941 0 472100 -389.18284 -389.18284 9.5325525 26.453507 60.230164 -58.086013 -389.18284 0 472200 -389.18313 -389.18313 6.1188704 5.4546877 7.1504712 5.7514524 -389.18313 0 472300 -389.18313 -389.18313 -1.2363237 -0.77209948 -2.0109137 -0.92595786 -389.18313 0 472400 -389.18313 -389.18313 0.18780845 0.28648615 0.0030138739 0.27392533 -389.18313 0 472448 -389.18313 -389.18313 0.0079980064 0.069668166 0.041684801 -0.087358947 -389.18313 0 Loop time of 0.34518 on 1 procs for 368 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179414778 -389.183127764 -389.183127764 Force two-norm initial, final = 0.619126 0.000148771 Force max component initial, final = 0.588831 0.000105348 Final line search alpha, max atom move = 1 0.000105348 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27094 | 0.27094 | 0.27094 | 0.0 | 78.49 Neigh | 0.029822 | 0.029822 | 0.029822 | 0.0 | 8.64 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 3.35 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.11 Other | | 0.03238 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472448 -389.25267 -389.25267 -121.76656 59.482569 38.25648 -463.03872 -389.25267 0 472500 -389.25537 -389.25537 -8.3773081 -10.001667 20.35525 -35.485507 -389.25537 0 472600 -389.25551 -389.25551 -6.3045814 -2.6823843 1.0733227 -17.304683 -389.25551 0 472700 -389.25553 -389.25553 3.5503689 3.3414115 3.1838315 4.1258637 -389.25553 0 472800 -389.25553 -389.25553 0.0065436583 -0.036383889 -0.046764048 0.10277891 -389.25553 0 472900 -389.25553 -389.25553 -0.026726886 -0.030881154 -0.026318057 -0.022981448 -389.25553 0 473000 -389.25553 -389.25553 3.4397175e-06 -1.9265038e-05 4.9895008e-05 -2.0310817e-05 -389.25553 0 473100 -389.25553 -389.25553 -8.5073443e-08 -9.9988343e-08 -8.6848046e-08 -6.8383939e-08 -389.25553 0 473135 -389.25553 -389.25553 -6.5384177e-08 -1.6053746e-07 2.0586168e-07 -2.4147675e-07 -389.25553 0 Loop time of 0.738042 on 1 procs for 687 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252669555 -389.255530156 -389.255530156 Force two-norm initial, final = 0.585955 4.30038e-10 Force max component initial, final = 0.558074 2.91151e-10 Final line search alpha, max atom move = 1 2.91151e-10 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51926 | 0.51926 | 0.51926 | 0.0 | 70.36 Neigh | 0.12686 | 0.12686 | 0.12686 | 0.0 | 17.19 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 3.66 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.18 Other | | 0.06347 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 473135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473135 -389.31299 -389.31299 -115.65883 68.669343 12.109551 -427.75537 -389.31299 0 473200 -389.31504 -389.31504 -24.350735 -6.4015806 -22.10196 -44.548664 -389.31504 0 473300 -389.31507 -389.31507 0.72727388 -0.77223968 0.37955614 2.5745052 -389.31507 0 473400 -389.31507 -389.31507 -0.32123165 0.54231634 0.55694 -2.0629513 -389.31507 0 473500 -389.31507 -389.31507 1.046107 1.1491489 0.84545428 1.1437177 -389.31507 0 473569 -389.31507 -389.31507 -0.0074376118 -0.012554583 -0.0067120966 -0.0030461555 -389.31507 0 Loop time of 0.38639 on 1 procs for 434 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 = -389.312994188 -389.315069617 -389.315069617 Force two-norm initial, final = 0.536886 3.36432e-05 Force max component initial, final = 0.515456 1.5122e-05 Final line search alpha, max atom move = 1 1.5122e-05 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30961 | 0.30961 | 0.30961 | 0.0 | 80.13 Neigh | 0.026975 | 0.026975 | 0.026975 | 0.0 | 6.98 Comm | 0.012772 | 0.012772 | 0.012772 | 0.0 | 3.31 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Modify | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.11 Other | | 0.03654 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473569 -389.35571 -389.35571 -122.28085 22.830524 -19.018553 -370.65451 -389.35571 0 473600 -389.3569 -389.3569 -74.060864 -66.886163 -82.360119 -72.936312 -389.3569 0 473700 -389.35704 -389.35704 2.1335171 0.34337253 2.7312583 3.3259205 -389.35704 0 473800 -389.35704 -389.35704 2.8078913 2.7617539 4.2944776 1.3674425 -389.35704 0 473900 -389.35705 -389.35705 2.4427823 4.5066372 1.8136893 1.0080204 -389.35705 0 474000 -389.35705 -389.35705 1.8815573 -0.45578243 3.0696066 3.0308478 -389.35705 0 474100 -389.35705 -389.35705 0.40619505 0.3385933 0.21441007 0.66558178 -389.35705 0 474200 -389.35705 -389.35705 0.25484412 0.28555847 0.27298396 0.20598994 -389.35705 0 474300 -389.35705 -389.35705 0.15629031 0.17800064 0.15481769 0.1360526 -389.35705 0 474400 -389.35705 -389.35705 -0.051931088 -0.033806172 -0.035802692 -0.086184401 -389.35705 0 474500 -389.35705 -389.35705 0.0043888313 -0.007915772 0.0027521651 0.018330101 -389.35705 0 474600 -389.35705 -389.35705 -9.9215606e-06 -0.00011315097 0.00074390706 -0.00066052077 -389.35705 0 474700 -389.35705 -389.35705 2.5276095e-08 -3.518745e-07 -4.2472238e-07 8.5242516e-07 -389.35705 0 474750 -389.35705 -389.35705 2.8295361e-10 6.9572849e-10 -2.8182823e-09 2.9714147e-09 -389.35705 0 Loop time of 1.02657 on 1 procs for 1181 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355712433 -389.357054371 -389.357054371 Force two-norm initial, final = 0.456861 3.40935e-11 Force max component initial, final = 0.446572 6.81794e-12 Final line search alpha, max atom move = 1 6.81794e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86742 | 0.86742 | 0.86742 | 0.0 | 84.50 Neigh | 0.022047 | 0.022047 | 0.022047 | 0.0 | 2.15 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 3.13 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.03 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.12 Other | | 0.1034 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474750 -389.3788 -389.3788 -122.84431 -29.868258 -51.486519 -287.17816 -389.3788 0 474800 -389.37935 -389.37935 -1.5931637 -14.720465 -16.891398 26.832372 -389.37935 0 474900 -389.37944 -389.37944 15.479141 20.151135 19.496915 6.7893725 -389.37944 0 475000 -389.37945 -389.37945 1.3549603 2.8499743 2.5577412 -1.3428346 -389.37945 0 475100 -389.37946 -389.37946 -0.32249616 0.34386728 0.2805427 -1.5918985 -389.37946 0 475200 -389.37946 -389.37946 0.3930031 0.34330031 0.4471884 0.38852059 -389.37946 0 475300 -389.37946 -389.37946 -0.19035529 -0.16047898 -0.23212538 -0.17846152 -389.37946 0 475400 -389.37946 -389.37946 0.025503262 0.027206812 0.032188564 0.017114409 -389.37946 0 475500 -389.37946 -389.37946 -1.3205346e-05 -8.6340018e-05 8.2506536e-05 -3.5782555e-05 -389.37946 0 475600 -389.37946 -389.37946 -1.0834752e-07 -1.1910914e-07 -1.0006602e-07 -1.0586739e-07 -389.37946 0 475700 -389.37946 -389.37946 -9.4079036e-10 7.4619856e-11 -4.472323e-10 -2.4497586e-09 -389.37946 0 475779 -389.37946 -389.37946 -1.3619789e-09 -2.1128249e-09 -2.8888443e-09 9.1573271e-10 -389.37946 0 Loop time of 1.05265 on 1 procs for 1029 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 = -389.378798551 -389.379457177 -389.379457177 Force two-norm initial, final = 0.357123 4.53511e-12 Force max component initial, final = 0.345935 3.4791e-12 Final line search alpha, max atom move = 1 3.4791e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77981 | 0.77981 | 0.77981 | 0.0 | 74.08 Neigh | 0.13962 | 0.13962 | 0.13962 | 0.0 | 13.26 Comm | 0.037078 | 0.037078 | 0.037078 | 0.0 | 3.52 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.11 Other | | 0.09479 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 300 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475779 -389.38094 -389.38094 -103.62203 -71.257101 -74.541025 -165.06796 -389.38094 0 475800 -389.38105 -389.38105 0.21642381 -1.5995029 -4.2187709 6.4675452 -389.38105 0 475900 -389.38108 -389.38108 -0.32958796 -0.31839735 -0.81141227 0.14104574 -389.38108 0 476000 -389.38108 -389.38108 -0.19464435 -0.42375823 -0.34556068 0.18538584 -389.38108 0 476100 -389.38108 -389.38108 -0.0013387648 -0.071459174 -0.10048613 0.16792901 -389.38108 0 476200 -389.38108 -389.38108 7.511398e-07 4.2202787e-06 1.5651856e-05 -1.7618715e-05 -389.38108 0 476300 -389.38108 -389.38108 -7.1375164e-11 -8.2046971e-08 2.1703259e-08 6.0129587e-08 -389.38108 0 476400 -389.38108 -389.38108 1.0682129e-09 4.1076815e-09 -6.8899077e-09 5.9868647e-09 -389.38108 0 476445 -389.38108 -389.38108 9.1217478e-09 2.6220849e-09 1.8551219e-08 6.19194e-09 -389.38108 0 Loop time of 0.589987 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380941508 -389.381077054 -389.381077054 Force two-norm initial, final = 0.235187 2.39444e-11 Force max component initial, final = 0.198805 2.23397e-11 Final line search alpha, max atom move = 1 2.23397e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48339 | 0.48339 | 0.48339 | 0.0 | 81.93 Neigh | 0.029453 | 0.029453 | 0.029453 | 0.0 | 4.99 Comm | 0.019121 | 0.019121 | 0.019121 | 0.0 | 3.24 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.11 Other | | 0.05723 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 476445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476445 -389.35968 -389.35968 -58.025654 -111.30436 -84.875521 22.102925 -389.35968 0 476500 -389.35992 -389.35992 -0.18768157 -0.53688473 0.36233722 -0.38849719 -389.35992 0 476600 -389.35992 -389.35992 0.0077572139 0.010114205 0.0062583554 0.0068990817 -389.35992 0 476700 -389.35992 -389.35992 3.9975018e-06 -6.9432258e-06 3.3565113e-05 -1.4629382e-05 -389.35992 0 476800 -389.35992 -389.35992 3.4203052e-06 3.4849038e-06 3.354002e-06 3.4220096e-06 -389.35992 0 476900 -389.35992 -389.35992 -1.3178954e-07 -1.7287625e-07 -8.1690764e-08 -1.408016e-07 -389.35992 0 477000 -389.35992 -389.35992 2.7211117e-09 -5.6585811e-09 -1.4685215e-09 1.5290438e-08 -389.35992 0 477020 -389.35992 -389.35992 -1.9035422e-10 6.9220193e-10 -1.5590399e-09 2.9577537e-10 -389.35992 0 Loop time of 0.481316 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359678449 -389.359919767 -389.359919767 Force two-norm initial, final = 0.181593 2.61486e-12 Force max component initial, final = 0.134035 1.87737e-12 Final line search alpha, max atom move = 1 1.87737e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41293 | 0.41293 | 0.41293 | 0.0 | 85.79 Neigh | 0.0040095 | 0.0040095 | 0.0040095 | 0.0 | 0.83 Comm | 0.014855 | 0.014855 | 0.014855 | 0.0 | 3.09 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.11 Other | | 0.04885 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477020 -389.316 -389.316 -11.93224 -126.3837 -84.588427 175.1754 -389.316 0 477100 -389.31693 -389.31693 -4.67771 2.3549309 -6.5501647 -9.8378961 -389.31693 0 477200 -389.31694 -389.31694 0.69058303 -0.4201252 1.5120486 0.97982571 -389.31694 0 477300 -389.31694 -389.31694 -0.32885151 -0.087310237 -0.78309682 -0.11614748 -389.31694 0 477400 -389.31694 -389.31694 -0.10853448 0.16152056 -0.38381472 -0.10330928 -389.31694 0 477500 -389.31694 -389.31694 -0.00035581245 0.0015122101 0.0047373886 -0.0073170361 -389.31694 0 477531 -389.31694 -389.31694 -0.0040090379 -0.0043616379 -0.0038324557 -0.0038330202 -389.31694 0 Loop time of 0.43463 on 1 procs for 511 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 = -389.31600199 -389.316937656 -389.316937656 Force two-norm initial, final = 0.301602 8.41607e-06 Force max component initial, final = 0.210934 5.25295e-06 Final line search alpha, max atom move = 1 5.25295e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36358 | 0.36358 | 0.36358 | 0.0 | 83.65 Neigh | 0.013706 | 0.013706 | 0.013706 | 0.0 | 3.15 Comm | 0.014052 | 0.014052 | 0.014052 | 0.0 | 3.23 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.11 Other | | 0.04271 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477531 -389.25514 -389.25514 41.915878 -89.898399 -63.879174 279.52521 -389.25514 0 477600 -389.25696 -389.25696 6.5625677 18.820138 1.3693432 -0.50177824 -389.25696 0 477700 -389.25699 -389.25699 1.0253506 0.94320881 0.070188343 2.0626546 -389.25699 0 477800 -389.25699 -389.25699 0.47411726 0.22832326 0.41671707 0.77731144 -389.25699 0 477900 -389.25699 -389.25699 0.069997691 0.078773034 0.055166191 0.076053846 -389.25699 0 478000 -389.25699 -389.25699 -0.040811337 -0.045165305 -0.062939148 -0.014329556 -389.25699 0 478100 -389.25699 -389.25699 -5.5942025e-06 2.9506916e-06 -3.089599e-05 1.1162691e-05 -389.25699 0 478200 -389.25699 -389.25699 -1.399278e-08 4.9317479e-07 -1.8353069e-07 -3.5162244e-07 -389.25699 0 478214 -389.25699 -389.25699 -1.2164912e-05 -1.3177588e-05 -1.1168164e-05 -1.2148986e-05 -389.25699 0 Loop time of 0.612908 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255137486 -389.256986628 -389.256986628 Force two-norm initial, final = 0.395432 2.54782e-08 Force max component initial, final = 0.336581 1.58712e-08 Final line search alpha, max atom move = 1 1.58712e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4979 | 0.4979 | 0.4979 | 0.0 | 81.24 Neigh | 0.032132 | 0.032132 | 0.032132 | 0.0 | 5.24 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.31 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.03 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.12 Other | | 0.06171 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478214 -389.18423 -389.18423 69.639159 -67.224136 -44.392442 320.53405 -389.18423 0 478300 -389.18669 -389.18669 -9.6428582 -11.841375 -17.52358 0.43638002 -389.18669 0 478400 -389.18671 -389.18671 -0.9372592 -2.6060722 -1.9453615 1.7396561 -389.18671 0 478500 -389.18671 -389.18671 -2.848077 -3.6223788 -3.5492162 -1.3726358 -389.18671 0 478600 -389.18671 -389.18671 -0.93954041 -1.011465 -0.82066214 -0.98649413 -389.18671 0 478700 -389.18671 -389.18671 0.017091843 0.025363821 0.014196817 0.01171489 -389.18671 0 478769 -389.18671 -389.18671 -0.00026796593 -0.00084396103 0.00036174783 -0.0003216846 -389.18671 0 Loop time of 0.499928 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.184228323 -389.18671491 -389.18671491 Force two-norm initial, final = 0.440029 1.65666e-06 Force max component initial, final = 0.385984 1.01654e-06 Final line search alpha, max atom move = 1 1.01654e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40222 | 0.40222 | 0.40222 | 0.0 | 80.46 Neigh | 0.033194 | 0.033194 | 0.033194 | 0.0 | 6.64 Comm | 0.016503 | 0.016503 | 0.016503 | 0.0 | 3.30 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04736 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 478769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478769 -389.10994 -389.10994 91.852583 -16.677076 -57.187719 349.42254 -389.10994 0 478800 -389.11266 -389.11266 -4.7754465 12.051082 -13.299411 -13.078011 -389.11266 0 478900 -389.11275 -389.11275 0.66316228 0.688713 -0.19156913 1.492343 -389.11275 0 479000 -389.11275 -389.11275 0.41971113 0.65671333 0.79043642 -0.18801638 -389.11275 0 479100 -389.11275 -389.11275 0.029447708 -0.02140369 0.050623626 0.059123189 -389.11275 0 479200 -389.11275 -389.11275 -0.021529595 0.01946643 -0.0092672059 -0.074788009 -389.11275 0 479300 -389.11275 -389.11275 -0.00020231259 -0.0068317021 -0.0039612517 0.010186016 -389.11275 0 479400 -389.11275 -389.11275 0.00038363622 0.001092251 0.0011590995 -0.0011004419 -389.11275 0 479500 -389.11275 -389.11275 -2.2311723e-05 6.5422634e-05 0.00012293361 -0.00025529141 -389.11275 0 479600 -389.11275 -389.11275 -3.4990213e-07 -1.436411e-07 -5.0090813e-07 -4.0515715e-07 -389.11275 0 479700 -389.11275 -389.11275 8.1219025e-09 8.7651058e-09 2.6373038e-08 -1.0772437e-08 -389.11275 0 479717 -389.11275 -389.11275 -5.6329505e-10 8.9092925e-11 -2.483616e-10 -1.5306165e-09 -389.11275 0 Loop time of 0.860813 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.109937423 -389.112753037 -389.112753037 Force two-norm initial, final = 0.470098 3.38484e-12 Force max component initial, final = 0.420813 1.84298e-12 Final line search alpha, max atom move = 1 1.84298e-12 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 82.74 Neigh | 0.032895 | 0.032895 | 0.032895 | 0.0 | 3.82 Comm | 0.028062 | 0.028062 | 0.028062 | 0.0 | 3.26 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.03 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.13 Other | | 0.08631 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 72 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479717 -389.0392 -389.0392 148.23117 93.498947 -68.448682 419.64325 -389.0392 0 479800 -389.04239 -389.04239 0.76677069 1.9131685 -2.0657488 2.4528923 -389.04239 0 479900 -389.04241 -389.04241 0.48852197 0.915566 0.41688633 0.13311359 -389.04241 0 480000 -389.04241 -389.04241 0.12063527 -0.25439504 0.060315896 0.55598496 -389.04241 0 480100 -389.04241 -389.04241 0.025561777 0.0050852955 0.040829097 0.030770939 -389.04241 0 480200 -389.04241 -389.04241 -0.033771753 -0.037343022 -0.030179951 -0.033792286 -389.04241 0 480300 -389.04241 -389.04241 3.4055265e-05 3.8771874e-05 2.057715e-05 4.2816771e-05 -389.04241 0 480400 -389.04241 -389.04241 -1.3623172e-06 6.0003462e-06 -5.6273439e-06 -4.459954e-06 -389.04241 0 480500 -389.04241 -389.04241 -9.137488e-09 -9.918362e-09 -1.0461257e-08 -7.0328447e-09 -389.04241 0 480588 -389.04241 -389.04241 1.7181272e-09 1.8749426e-09 -1.7027784e-09 4.9822176e-09 -389.04241 0 Loop time of 0.763926 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039204109 -389.042406569 -389.042406569 Force two-norm initial, final = 0.560001 6.98808e-12 Force max component initial, final = 0.505457 6.00012e-12 Final line search alpha, max atom move = 1 6.00012e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63381 | 0.63381 | 0.63381 | 0.0 | 82.97 Neigh | 0.028734 | 0.028734 | 0.028734 | 0.0 | 3.76 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 3.21 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.12 Other | | 0.07584 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480588 -388.97834 -388.97834 170.04001 178.1865 -82.444892 414.37843 -388.97834 0 480600 -388.98039 -388.98039 25.46917 49.502054 20.856239 6.0492164 -388.98039 0 480700 -388.98094 -388.98094 -8.940874 -11.583852 -13.652364 -1.586406 -388.98094 0 480800 -388.98094 -388.98094 0.44439936 1.0245313 0.4199933 -0.11132655 -388.98094 0 480900 -388.98094 -388.98094 0.00074694373 0.041491803 0.009268196 -0.048519168 -388.98094 0 481000 -388.98094 -388.98094 -0.0090800243 -0.014203832 0.00057101351 -0.013607254 -388.98094 0 481100 -388.98094 -388.98094 -0.00160742 -0.0050287911 -0.00085206204 0.0010585932 -388.98094 0 481200 -388.98094 -388.98094 -1.2766018e-05 -1.2051205e-05 -5.7343784e-06 -2.0512471e-05 -388.98094 0 481300 -388.98094 -388.98094 1.4535886e-06 -8.856711e-08 2.8047062e-06 1.6446266e-06 -388.98094 0 481355 -388.98094 -388.98094 -6.9116473e-10 1.2375731e-07 1.5088678e-08 -1.4091949e-07 -388.98094 0 Loop time of 0.688584 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.97833804 -388.980943989 -388.980943989 Force two-norm initial, final = 0.576001 2.4589e-10 Force max component initial, final = 0.499248 1.69762e-10 Final line search alpha, max atom move = 1 1.69762e-10 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56495 | 0.56495 | 0.56495 | 0.0 | 82.05 Neigh | 0.032478 | 0.032478 | 0.032478 | 0.0 | 4.72 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 3.24 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.12 Other | | 0.06788 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481355 -388.92856 -388.92856 141.50982 163.07709 -87.98392 349.4363 -388.92856 0 481400 -388.93011 -388.93011 3.7151388 9.131494 -0.21794693 2.2318695 -388.93011 0 481500 -388.93017 -388.93017 -0.13227534 0.13101787 -1.5139864 0.98614252 -388.93017 0 481600 -388.93017 -388.93017 0.034496227 0.0097012971 0.099886709 -0.0060993254 -388.93017 0 481700 -388.93017 -388.93017 0.005021808 0.010955533 0.0011134813 0.0029964098 -388.93017 0 481800 -388.93017 -388.93017 6.1376378e-06 -1.7128989e-06 -3.9589085e-06 2.4084721e-05 -388.93017 0 481900 -388.93017 -388.93017 2.9238579e-07 3.0722567e-07 2.9021467e-07 2.7971703e-07 -388.93017 0 481931 -388.93017 -388.93017 -2.7985609e-09 -4.9841782e-09 -7.4410098e-10 -2.6674037e-09 -388.93017 0 Loop time of 0.54881 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 = -388.928564984 -388.930172878 -388.930172878 Force two-norm initial, final = 0.490886 8.30567e-12 Force max component initial, final = 0.421138 6.0074e-12 Final line search alpha, max atom move = 1 6.0074e-12 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45544 | 0.45544 | 0.45544 | 0.0 | 82.99 Neigh | 0.019189 | 0.019189 | 0.019189 | 0.0 | 3.50 Comm | 0.017486 | 0.017486 | 0.017486 | 0.0 | 3.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.12 Other | | 0.05588 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481931 -388.89003 -388.89003 80.277115 55.586887 -75.074426 260.31889 -388.89003 0 482000 -388.89076 -388.89076 13.910209 12.295815 24.276187 5.1586238 -388.89076 0 482100 -388.89077 -388.89077 0.88068848 2.1762018 -0.92586481 1.3917284 -388.89077 0 482200 -388.89077 -388.89077 0.216783 0.3333285 0.093684261 0.22333624 -388.89077 0 482300 -388.89077 -388.89077 -0.34610288 -1.4391827 0.6621307 -0.26125661 -388.89077 0 482400 -388.89077 -388.89077 0.0028254339 0.0073329013 -0.003230145 0.0043735456 -388.89077 0 482500 -388.89077 -388.89077 9.6286183e-06 -1.5278264e-05 1.9565953e-05 2.4598165e-05 -388.89077 0 482600 -388.89077 -388.89077 5.3821474e-07 -4.4441569e-06 4.0821113e-06 1.9766898e-06 -388.89077 0 482700 -388.89077 -388.89077 3.1457054e-07 3.8056399e-07 3.5302475e-07 2.1012289e-07 -388.89077 0 482800 -388.89077 -388.89077 -3.0118845e-08 -4.0072668e-08 -5.6325278e-10 -4.9720614e-08 -388.89077 0 482900 -388.89077 -388.89077 -9.2842152e-10 -2.8386669e-09 -2.3514425e-11 7.6916802e-11 -388.89077 0 482904 -388.89077 -388.89077 -1.9447927e-09 -6.2747987e-09 -6.062279e-09 6.5026997e-09 -388.89077 0 Loop time of 0.852039 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.890030888 -388.890767802 -388.890767802 Force two-norm initial, final = 0.340575 1.33384e-11 Force max component initial, final = 0.313821 7.83799e-12 Final line search alpha, max atom move = 1 7.83799e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71095 | 0.71095 | 0.71095 | 0.0 | 83.44 Neigh | 0.027467 | 0.027467 | 0.027467 | 0.0 | 3.22 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 3.22 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.12 Other | | 0.08492 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482904 -388.86439 -388.86439 40.159574 -41.866297 -49.925636 212.27065 -388.86439 0 483000 -388.86474 -388.86474 -3.3917918 -4.2886725 -3.6725024 -2.2142006 -388.86474 0 483100 -388.86474 -388.86474 -0.47282381 0.52876695 -2.290079 0.34284061 -388.86474 0 483200 -388.86474 -388.86474 0.30708352 0.68326849 -0.078493673 0.31647573 -388.86474 0 483300 -388.86474 -388.86474 -0.13989105 0.11237211 -0.41693113 -0.11511413 -388.86474 0 483346 -388.86474 -388.86474 -0.16198203 -0.11377501 -0.20644363 -0.16572745 -388.86474 0 Loop time of 0.423517 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.864390995 -388.864739973 -388.864739973 Force two-norm initial, final = 0.269869 0.000352143 Force max component initial, final = 0.255944 0.000248977 Final line search alpha, max atom move = 1 0.000248977 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34167 | 0.34167 | 0.34167 | 0.0 | 80.68 Neigh | 0.025362 | 0.025362 | 0.025362 | 0.0 | 5.99 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 3.27 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.11 Other | | 0.04205 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483346 -388.85414 -388.85414 75.305275 1.1447153 -11.499744 236.27085 -388.85414 0 483400 -388.85447 -388.85447 2.9391201 3.1441442 4.0856573 1.5875587 -388.85447 0 483500 -388.85448 -388.85448 1.0383291 1.0107182 1.5166953 0.58757371 -388.85448 0 483600 -388.85448 -388.85448 1.2917528 2.2064617 2.1412733 -0.47247664 -388.85448 0 483700 -388.85448 -388.85448 -0.61244884 -0.99902501 -2.3050584 1.4667369 -388.85448 0 483800 -388.85448 -388.85448 -0.0061443842 -0.047582381 -0.092734358 0.12188359 -388.85448 0 483900 -388.85448 -388.85448 -0.0018039703 -0.00027549851 -0.0011264871 -0.0040099252 -388.85448 0 484000 -388.85448 -388.85448 2.5478925e-06 -1.3829813e-05 3.5760082e-06 1.7897482e-05 -388.85448 0 484100 -388.85448 -388.85448 -7.6092479e-08 8.8252907e-06 -2.5603575e-06 -6.4932107e-06 -388.85448 0 484200 -388.85448 -388.85448 -4.857184e-09 -5.7628409e-09 -6.3022022e-09 -2.5065089e-09 -388.85448 0 484264 -388.85448 -388.85448 -3.5376098e-09 -3.6292277e-09 1.9112981e-09 -8.8948997e-09 -388.85448 0 Loop time of 0.787973 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.854138363 -388.854484694 -388.854484694 Force two-norm initial, final = 0.286658 1.38352e-11 Force max component initial, final = 0.284913 1.07245e-11 Final line search alpha, max atom move = 1 1.07245e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66012 | 0.66012 | 0.66012 | 0.0 | 83.77 Neigh | 0.019389 | 0.019389 | 0.019389 | 0.0 | 2.46 Comm | 0.025652 | 0.025652 | 0.025652 | 0.0 | 3.26 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.12 Other | | 0.08164 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484264 -388.85991 -388.85991 159.85268 145.96435 36.804152 296.78954 -388.85991 0 484300 -388.8604 -388.8604 -1.101706 0.19026734 -0.62685414 -2.8685313 -388.8604 0 484400 -388.86048 -388.86048 -1.3143823 -1.1625198 -1.4676267 -1.3130003 -388.86048 0 484500 -388.86048 -388.86048 0.00047825245 0.00070708419 0.00059130425 0.00013636892 -388.86048 0 484600 -388.86048 -388.86048 1.132823e-05 -0.00034506814 0.00016247082 0.00021658201 -388.86048 0 484700 -388.86048 -388.86048 -7.3145558e-09 -2.2207065e-07 -2.493103e-07 4.4943728e-07 -388.86048 0 484768 -388.86048 -388.86048 2.3648878e-08 1.6139115e-08 3.1525507e-08 2.3282011e-08 -388.86048 0 Loop time of 0.464722 on 1 procs for 504 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.859913158 -388.860480359 -388.860480359 Force two-norm initial, final = 0.403078 5.12375e-11 Force max component initial, final = 0.357944 3.8037e-11 Final line search alpha, max atom move = 1 3.8037e-11 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37487 | 0.37487 | 0.37487 | 0.0 | 80.67 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 5.90 Comm | 0.015934 | 0.015934 | 0.015934 | 0.0 | 3.43 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.13 Other | | 0.0458 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 484768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484768 -388.88161 -388.88161 143.72068 134.83597 68.190608 228.13547 -388.88161 0 484800 -388.88185 -388.88185 -0.53160841 3.3172822 -19.972258 15.06015 -388.88185 0 484900 -388.8819 -388.8819 -0.21165872 0.99234499 -1.2148049 -0.41251629 -388.8819 0 485000 -388.8819 -388.8819 -0.039140446 -0.02932778 -0.04055864 -0.047534918 -388.8819 0 485100 -388.8819 -388.8819 -0.16510808 -0.27117494 -0.034028573 -0.19012073 -388.8819 0 485200 -388.8819 -388.8819 -0.015174098 -0.016745677 -0.013608696 -0.015167922 -388.8819 0 485273 -388.8819 -388.8819 0.00020748843 0.00016993894 -0.00036067713 0.00081320348 -388.8819 0 Loop time of 0.433444 on 1 procs for 505 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881613587 -388.881897842 -388.881897842 Force two-norm initial, final = 0.331089 1.09921e-06 Force max component initial, final = 0.27522 9.81046e-07 Final line search alpha, max atom move = 1 9.81046e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35678 | 0.35678 | 0.35678 | 0.0 | 82.31 Neigh | 0.018893 | 0.018893 | 0.018893 | 0.0 | 4.36 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 3.38 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.12 Other | | 0.0425 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485273 -388.91423 -388.91423 49.384373 -18.756773 85.60142 81.308471 -388.91423 0 485300 -388.91437 -388.91437 -0.10061456 2.2476803 0.68987196 -3.2393959 -388.91437 0 485400 -388.91437 -388.91437 0.02068687 0.1002502 0.041875251 -0.080064843 -388.91437 0 485500 -388.91437 -388.91437 0.11905442 0.09999322 0.16155569 0.095614357 -388.91437 0 485600 -388.91437 -388.91437 0.00014572608 0.001952167 0.00065367936 -0.0021686681 -388.91437 0 485700 -388.91437 -388.91437 1.1206182e-08 1.6984902e-07 -3.5800737e-07 2.2177689e-07 -388.91437 0 485767 -388.91437 -388.91437 7.3359603e-10 -6.9216586e-08 6.6587393e-12 7.1410715e-08 -388.91437 0 Loop time of 0.408739 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.914234265 -388.914371816 -388.914371816 Force two-norm initial, final = 0.15082 1.95793e-10 Force max component initial, final = 0.103292 8.6166e-11 Final line search alpha, max atom move = 1 8.6166e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34597 | 0.34597 | 0.34597 | 0.0 | 84.64 Neigh | 0.007612 | 0.007612 | 0.007612 | 0.0 | 1.86 Comm | 0.013478 | 0.013478 | 0.013478 | 0.0 | 3.30 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.04108 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 15 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485767 -388.95405 -388.95405 -46.676438 -155.56437 99.25206 -83.717007 -388.95405 0 485800 -388.95465 -388.95465 -0.085854727 0.16059173 -1.0355116 0.61735573 -388.95465 0 485900 -388.95466 -388.95466 -0.01512574 0.019333416 0.029176949 -0.093887584 -388.95466 0 486000 -388.95466 -388.95466 0.051586346 0.049590357 0.057483883 0.047684798 -388.95466 0 486100 -388.95466 -388.95466 -6.5128727e-05 8.2115284e-05 -0.00013926186 -0.0001382396 -388.95466 0 486200 -388.95466 -388.95466 1.1625295e-07 1.295186e-07 1.2228239e-07 9.6957856e-08 -388.95466 0 486300 -388.95466 -388.95466 7.1645154e-08 1.5094359e-07 1.951402e-08 4.4477851e-08 -388.95466 0 486347 -388.95466 -388.95466 -1.6956102e-09 5.0038897e-09 -5.3985468e-09 -4.6921733e-09 -388.95466 0 Loop time of 0.505588 on 1 procs for 580 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.954053232 -388.954664646 -388.954664646 Force two-norm initial, final = 0.258206 1.10171e-11 Force max component initial, final = 0.187723 6.51233e-12 Final line search alpha, max atom move = 1 6.51233e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42642 | 0.42642 | 0.42642 | 0.0 | 84.34 Neigh | 0.010052 | 0.010052 | 0.010052 | 0.0 | 1.99 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 3.32 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.03 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.0516 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486347 -389.00073 -389.00073 -114.28808 -204.33595 96.43833 -234.96662 -389.00073 0 486400 -389.00231 -389.00231 -1.9259777 -7.1102264 3.9049822 -2.5726891 -389.00231 0 486500 -389.00235 -389.00235 -0.64847674 -1.058746 -1.3673744 0.48069013 -389.00235 0 486600 -389.00235 -389.00235 -0.0098807996 -0.011941847 -0.0068846354 -0.010815917 -389.00235 0 486700 -389.00235 -389.00235 -8.8333767e-06 0.00026852426 0.00053520199 -0.00083022638 -389.00235 0 486800 -389.00235 -389.00235 -2.3482153e-07 -2.3031739e-07 -2.2997383e-07 -2.4417336e-07 -389.00235 0 486869 -389.00235 -389.00235 1.3028567e-08 2.3066862e-08 6.586126e-09 9.4327117e-09 -389.00235 0 Loop time of 0.44274 on 1 procs for 522 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 = -389.000727506 -389.002347047 -389.002347047 Force two-norm initial, final = 0.411981 3.18803e-11 Force max component initial, final = 0.283505 2.78329e-11 Final line search alpha, max atom move = 1 2.78329e-11 Iterations, force evaluations = 522 1043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36568 | 0.36568 | 0.36568 | 0.0 | 82.59 Neigh | 0.017784 | 0.017784 | 0.017784 | 0.0 | 4.02 Comm | 0.014917 | 0.014917 | 0.014917 | 0.0 | 3.37 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.12 Other | | 0.04372 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486869 -389.05564 -389.05564 -133.81448 -168.06749 89.465712 -322.84167 -389.05564 0 486900 -389.05799 -389.05799 7.6602518 6.922407 7.1387566 8.9195917 -389.05799 0 487000 -389.05814 -389.05814 0.14886214 0.27060223 0.054440901 0.1215433 -389.05814 0 487100 -389.05814 -389.05814 -0.15572714 -0.30517689 0.14885704 -0.31086155 -389.05814 0 487200 -389.05814 -389.05814 -0.06879053 -0.054178086 -0.039664023 -0.11252948 -389.05814 0 487300 -389.05814 -389.05814 0.00083880872 0.00091339172 0.0019874561 -0.00038442165 -389.05814 0 487400 -389.05814 -389.05814 2.5090398e-06 0.00013015918 -0.00029194266 0.0001693106 -389.05814 0 487500 -389.05814 -389.05814 -1.0598493e-05 -1.184515e-05 -1.0316076e-05 -9.6342521e-06 -389.05814 0 487600 -389.05814 -389.05814 -5.9342577e-08 -2.6388281e-08 -1.0165614e-07 -4.9983312e-08 -389.05814 0 487700 -389.05814 -389.05814 -9.8818162e-10 -3.773349e-09 -1.4607704e-09 2.2695745e-09 -389.05814 0 487769 -389.05814 -389.05814 -4.0452768e-11 -6.707482e-10 -2.0168318e-09 2.5662217e-09 -389.05814 0 Loop time of 0.67248 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055637415 -389.058137692 -389.058137692 Force two-norm initial, final = 0.476348 5.58713e-12 Force max component initial, final = 0.38944 3.09592e-12 Final line search alpha, max atom move = 1 3.09592e-12 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56635 | 0.56635 | 0.56635 | 0.0 | 84.22 Neigh | 0.018661 | 0.018661 | 0.018661 | 0.0 | 2.78 Comm | 0.022773 | 0.022773 | 0.022773 | 0.0 | 3.39 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.03 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.13 Other | | 0.06368 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 487769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487769 -389.11829 -389.11829 -134.73422 -104.89653 74.773069 -374.07919 -389.11829 0 487800 -389.12115 -389.12115 -2.6775944 27.304545 -98.664203 63.326875 -389.12115 0 487900 -389.1213 -389.1213 0.42652499 4.9506235 0.063149694 -3.7341982 -389.1213 0 488000 -389.12131 -389.12131 0.15511212 0.97161721 -0.55797088 0.051690038 -389.12131 0 488100 -389.12131 -389.12131 -0.10767804 -0.12428061 -0.4399012 0.24114768 -389.12131 0 488200 -389.12131 -389.12131 0.00021127416 0.0016838841 8.9500666e-05 -0.0011395623 -389.12131 0 488300 -389.12131 -389.12131 0.00011640196 0.00012810858 9.1437533e-05 0.00012965975 -389.12131 0 488400 -389.12131 -389.12131 -6.6906576e-09 -1.2052727e-09 2.2638457e-08 -4.1505158e-08 -389.12131 0 488500 -389.12131 -389.12131 1.5182966e-09 3.487433e-09 -3.1018404e-09 4.1692972e-09 -389.12131 0 488519 -389.12131 -389.12131 -3.3769898e-08 -2.9565377e-08 -3.3604997e-08 -3.813932e-08 -389.12131 0 Loop time of 0.594631 on 1 procs for 750 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 = -389.118293697 -389.121305737 -389.121305737 Force two-norm initial, final = 0.50524 7.10824e-11 Force max component initial, final = 0.451125 4.60029e-11 Final line search alpha, max atom move = 1 4.60029e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48034 | 0.48034 | 0.48034 | 0.0 | 80.78 Neigh | 0.038455 | 0.038455 | 0.038455 | 0.0 | 6.47 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.46 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.11 Other | | 0.05442 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488519 -389.18471 -389.18471 -126.84603 -42.079378 53.467315 -391.92604 -389.18471 0 488600 -389.18752 -389.18752 10.102406 10.3286 13.310308 6.6683093 -389.18752 0 488700 -389.18756 -389.18756 -0.43892788 -0.46872275 -0.38793365 -0.46012723 -389.18756 0 488800 -389.18756 -389.18756 -1.7412674 -1.9443407 -1.4250284 -1.8544331 -389.18756 0 488900 -389.18756 -389.18756 -0.002204221 0.032662424 0.055976142 -0.095251229 -389.18756 0 489000 -389.18756 -389.18756 -0.0021518691 0.0056200258 -0.001116376 -0.010959257 -389.18756 0 489100 -389.18756 -389.18756 -9.4982179e-05 0.00018175023 0.00010840647 -0.00057510324 -389.18756 0 489200 -389.18756 -389.18756 -8.3618753e-05 -8.6133282e-05 -7.674072e-05 -8.7982258e-05 -389.18756 0 489300 -389.18756 -389.18756 -1.4098076e-08 -7.9108062e-08 1.6028541e-07 -1.2347157e-07 -389.18756 0 489326 -389.18756 -389.18756 -9.2153358e-09 -5.0784488e-09 -5.7495371e-09 -1.6818022e-08 -389.18756 0 Loop time of 0.637095 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 = -389.18470646 -389.187561794 -389.187561794 Force two-norm initial, final = 0.505752 2.81421e-11 Force max component initial, final = 0.472529 2.02818e-11 Final line search alpha, max atom move = 1 2.02818e-11 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51082 | 0.51082 | 0.51082 | 0.0 | 80.18 Neigh | 0.043228 | 0.043228 | 0.043228 | 0.0 | 6.79 Comm | 0.021503 | 0.021503 | 0.021503 | 0.0 | 3.38 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.12 Other | | 0.06062 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 109 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489326 -389.24829 -389.24829 -121.55658 18.014931 30.121172 -412.80583 -389.24829 0 489400 -389.25084 -389.25084 3.925004 4.0651148 3.4584875 4.2514096 -389.25084 0 489500 -389.25085 -389.25085 0.97911602 0.80972779 0.0032531232 2.1243671 -389.25085 0 489600 -389.25085 -389.25085 1.6979699 0.68951285 1.5490495 2.8553474 -389.25085 0 489700 -389.25085 -389.25085 -0.11155687 1.1896106 -2.5437057 1.0194245 -389.25085 0 489800 -389.25085 -389.25085 0.14080858 -0.27397447 0.63406613 0.062334075 -389.25085 0 489900 -389.25085 -389.25085 0.00088339975 -0.10510549 0.082404571 0.025351115 -389.25085 0 490000 -389.25085 -389.25085 -0.0099782737 0.0054021687 -0.016140483 -0.019196506 -389.25085 0 490100 -389.25085 -389.25085 1.6180515e-05 1.6414153e-05 1.6232926e-05 1.5894467e-05 -389.25085 0 490200 -389.25085 -389.25085 2.4787397e-09 6.1658435e-10 -2.5238655e-09 9.3435003e-09 -389.25085 0 490300 -389.25085 -389.25085 -5.8982855e-09 -4.1932506e-09 -3.4576725e-09 -1.0043933e-08 -389.25085 0 490303 -389.25085 -389.25085 -1.5938251e-09 -2.3635718e-09 -3.9835465e-09 1.5656429e-09 -389.25085 0 Loop time of 0.728294 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248287819 -389.250852295 -389.250852295 Force two-norm initial, final = 0.520146 6.18302e-12 Force max component initial, final = 0.497593 4.8e-12 Final line search alpha, max atom move = 1 4.8e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6107 | 0.6107 | 0.6107 | 0.0 | 83.85 Neigh | 0.022676 | 0.022676 | 0.022676 | 0.0 | 3.11 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 3.24 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.12 Other | | 0.07026 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490303 -389.30257 -389.30257 -84.507505 86.952211 32.453885 -372.92861 -389.30257 0 490400 -389.30417 -389.30417 -3.7513896 -28.208784 7.2048164 9.7497983 -389.30417 0 490500 -389.30424 -389.30424 0.59676113 0.87927409 1.3827444 -0.47173511 -389.30424 0 490600 -389.30424 -389.30424 0.61162432 0.84798164 0.59466327 0.39222805 -389.30424 0 490700 -389.30424 -389.30424 0.61616277 1.2287017 0.29470054 0.32508608 -389.30424 0 490800 -389.30424 -389.30424 0.0022976399 0.0016529777 0.0041641211 0.001075821 -389.30424 0 490900 -389.30424 -389.30424 8.6805733e-05 0.00076604418 -0.00010463945 -0.00040098754 -389.30424 0 491000 -389.30424 -389.30424 3.2090779e-05 2.6143417e-05 3.5506598e-05 3.4622323e-05 -389.30424 0 491100 -389.30424 -389.30424 2.3349963e-08 7.5086273e-08 -4.2993853e-08 3.7957467e-08 -389.30424 0 491200 -389.30424 -389.30424 -2.1960861e-09 -2.3769325e-09 -1.5084829e-09 -2.7028429e-09 -389.30424 0 491213 -389.30424 -389.30424 8.1351503e-10 -2.2598724e-09 -1.5416748e-09 6.2420924e-09 -389.30424 0 Loop time of 0.757111 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30257174 -389.30424129 -389.30424129 Force two-norm initial, final = 0.475609 8.34837e-12 Force max component initial, final = 0.449435 7.52547e-12 Final line search alpha, max atom move = 1 7.52547e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60569 | 0.60569 | 0.60569 | 0.0 | 80.00 Neigh | 0.053142 | 0.053142 | 0.053142 | 0.0 | 7.02 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 3.36 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.11 Other | | 0.07184 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 119 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 : 491213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491213 -389.34041 -389.34041 -68.119478 93.668761 13.256365 -311.28356 -389.34041 0 491300 -389.34132 -389.34132 -2.5507054 -2.3452599 -4.5023328 -0.80452339 -389.34132 0 491400 -389.34133 -389.34133 -0.00024355863 0.0074843564 -0.060333157 0.052118125 -389.34133 0 491500 -389.34133 -389.34133 0.04085977 -0.02112028 0.16200551 -0.018305915 -389.34133 0 491600 -389.34133 -389.34133 1.0575817e-05 -0.0020256363 0.0014833039 0.00057405984 -389.34133 0 491700 -389.34133 -389.34133 6.261012e-08 4.4847291e-07 -1.6402255e-07 -9.6619994e-08 -389.34133 0 491800 -389.34133 -389.34133 -3.1048061e-08 -1.2394177e-08 -4.4296704e-08 -3.6453302e-08 -389.34133 0 491876 -389.34133 -389.34133 -9.5469721e-10 -2.6571134e-10 -3.5965448e-09 9.9816452e-10 -389.34133 0 Loop time of 0.520223 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.3404149 -389.341325183 -389.341325183 Force two-norm initial, final = 0.397882 4.71154e-12 Force max component initial, final = 0.375092 4.33295e-12 Final line search alpha, max atom move = 1 4.33295e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43067 | 0.43067 | 0.43067 | 0.0 | 82.79 Neigh | 0.020976 | 0.020976 | 0.020976 | 0.0 | 4.03 Comm | 0.016892 | 0.016892 | 0.016892 | 0.0 | 3.25 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.11 Other | | 0.05098 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491876 -389.3589 -389.3589 -72.879775 38.949303 -16.476474 -241.11216 -389.3589 0 491900 -389.35923 -389.35923 7.7411124 8.7861848 8.6518977 5.7852545 -389.35923 0 492000 -389.35928 -389.35928 -0.1478195 -0.36208029 -0.0922138 0.01083559 -389.35928 0 492100 -389.35928 -389.35928 0.14596739 0.18433322 0.14925444 0.10431452 -389.35928 0 492200 -389.35928 -389.35928 -0.061506378 -0.17108014 -0.023525659 0.010086664 -389.35928 0 492300 -389.35928 -389.35928 4.4743015e-05 -0.00015156859 -0.00022980962 0.00051560726 -389.35928 0 492400 -389.35928 -389.35928 3.7527377e-07 7.9642235e-08 2.3168227e-07 8.1449681e-07 -389.35928 0 492500 -389.35928 -389.35928 -2.1207023e-07 -2.1409695e-07 -1.9790294e-07 -2.2421081e-07 -389.35928 0 492512 -389.35928 -389.35928 3.6604674e-09 1.5433208e-09 2.9470611e-09 6.4910203e-09 -389.35928 0 Loop time of 0.514878 on 1 procs for 636 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 = -389.358896635 -389.359278525 -389.359278525 Force two-norm initial, final = 0.296819 4.26543e-11 Force max component initial, final = 0.290504 9.23524e-12 Final line search alpha, max atom move = 1 9.23524e-12 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42769 | 0.42769 | 0.42769 | 0.0 | 83.07 Neigh | 0.018773 | 0.018773 | 0.018773 | 0.0 | 3.65 Comm | 0.016759 | 0.016759 | 0.016759 | 0.0 | 3.25 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.12 Other | | 0.05089 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492512 -389.35698 -389.35698 -75.103243 -14.979964 -44.075863 -166.2539 -389.35698 0 492600 -389.35712 -389.35712 0.61172578 0.77307665 -0.34450619 1.4066069 -389.35712 0 492700 -389.35712 -389.35712 -0.086504165 -0.5372788 -0.13015769 0.407924 -389.35712 0 492800 -389.35712 -389.35712 -0.083747569 -0.22153808 0.11840099 -0.14810562 -389.35712 0 492900 -389.35712 -389.35712 0.0097179321 0.028531968 0.0060975631 -0.0054757352 -389.35712 0 493000 -389.35712 -389.35712 5.8919089e-05 0.000111225 6.9933707e-05 -4.4014376e-06 -389.35712 0 493100 -389.35712 -389.35712 2.6900601e-08 -3.1073294e-07 2.5445896e-08 3.6598885e-07 -389.35712 0 493200 -389.35712 -389.35712 2.5215535e-09 -6.1988477e-09 -5.1320729e-09 1.8895581e-08 -389.35712 0 493265 -389.35712 -389.35712 3.9895489e-09 2.3482838e-09 2.8638627e-09 6.7565001e-09 -389.35712 0 Loop time of 0.547965 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 = -389.356983293 -389.357123748 -389.357123748 Force two-norm initial, final = 0.209348 9.98901e-12 Force max component initial, final = 0.200289 8.14038e-12 Final line search alpha, max atom move = 1 8.14038e-12 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46405 | 0.46405 | 0.46405 | 0.0 | 84.69 Neigh | 0.012332 | 0.012332 | 0.012332 | 0.0 | 2.25 Comm | 0.017969 | 0.017969 | 0.017969 | 0.0 | 3.28 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.12 Other | | 0.05286 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493265 -389.33307 -389.33307 -48.493058 -59.511954 -65.84443 -20.122789 -389.33307 0 493300 -389.33334 -389.33334 1.2803921 1.901782 1.4780191 0.46137533 -389.33334 0 493400 -389.33334 -389.33334 0.11407471 0.12073723 0.094682108 0.12680478 -389.33334 0 493500 -389.33334 -389.33334 0.25304827 0.49767712 -0.05135204 0.31281973 -389.33334 0 493600 -389.33334 -389.33334 0.023863161 0.01338589 0.0066661353 0.051537456 -389.33334 0 493700 -389.33334 -389.33334 -0.0014095079 -0.0015800845 -0.001428701 -0.0012197383 -389.33334 0 493711 -389.33334 -389.33334 0.00048351432 0.00042751352 0.00045396457 0.00056906487 -389.33334 0 Loop time of 0.339224 on 1 procs for 446 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 = -389.333074917 -389.333339661 -389.333339661 Force two-norm initial, final = 0.128713 1.02777e-06 Force max component initial, final = 0.0793162 6.85446e-07 Final line search alpha, max atom move = 1 6.85446e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28997 | 0.28997 | 0.28997 | 0.0 | 85.48 Neigh | 0.0043502 | 0.0043502 | 0.0043502 | 0.0 | 1.28 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 3.15 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.12 Other | | 0.03371 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 493711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493711 -389.2871 -389.2871 -22.026961 -108.57527 -79.841366 122.33575 -389.2871 0 493800 -389.28796 -389.28796 -1.833268 -2.3402967 -3.7242314 0.56472395 -389.28796 0 493900 -389.28796 -389.28796 -0.88074354 -0.44075667 -0.76785012 -1.4336238 -389.28796 0 494000 -389.28796 -389.28796 -0.54844519 -0.66089208 -0.56030021 -0.42414329 -389.28796 0 494100 -389.28796 -389.28796 -0.0026181649 0.076836046 -0.025394851 -0.059295689 -389.28796 0 494200 -389.28796 -389.28796 0.00015125471 -0.0022838697 0.0044600605 -0.0017224267 -389.28796 0 494300 -389.28796 -389.28796 2.3077903e-05 -5.4570806e-06 2.2452707e-05 5.2238084e-05 -389.28796 0 494400 -389.28796 -389.28796 6.2851898e-07 1.070384e-06 -6.2927681e-07 1.4444497e-06 -389.28796 0 494500 -389.28796 -389.28796 -1.2732787e-08 -5.1059361e-08 -2.6234467e-09 1.5484447e-08 -389.28796 0 494537 -389.28796 -389.28796 7.7707772e-09 1.9027916e-09 1.5212908e-08 6.1966322e-09 -389.28796 0 Loop time of 0.620116 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287100452 -389.28796323 -389.28796323 Force two-norm initial, final = 0.247554 2.42997e-11 Force max component initial, final = 0.147357 1.83248e-11 Final line search alpha, max atom move = 1 1.83248e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53302 | 0.53302 | 0.53302 | 0.0 | 85.96 Neigh | 0.0045357 | 0.0045357 | 0.0045357 | 0.0 | 0.73 Comm | 0.019499 | 0.019499 | 0.019499 | 0.0 | 3.14 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.12 Other | | 0.06214 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494537 -389.22256 -389.22256 7.7371136 -120.90684 -85.196442 229.31462 -389.22256 0 494600 -389.22425 -389.22425 1.2531589 1.1280475 1.3165052 1.3149241 -389.22425 0 494700 -389.22425 -389.22425 -0.066990539 -0.0051901741 -0.07797448 -0.11780696 -389.22425 0 494800 -389.22425 -389.22425 0.025781537 0.059707948 0.17869047 -0.16105381 -389.22425 0 494900 -389.22425 -389.22425 -0.0048439546 0.025461 0.028420657 -0.068413522 -389.22425 0 495000 -389.22425 -389.22425 0.001987535 0.00052327952 0.0032081535 0.0022311722 -389.22425 0 495100 -389.22425 -389.22425 3.267921e-08 -4.2720407e-08 -7.0729536e-10 1.4146533e-07 -389.22425 0 495200 -389.22425 -389.22425 2.4319512e-08 4.7726516e-08 1.2237204e-08 1.2994817e-08 -389.22425 0 495289 -389.22425 -389.22425 -4.3628587e-09 -3.7383513e-09 -5.2602479e-09 -4.089977e-09 -389.22425 0 Loop time of 0.555431 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222561771 -389.224251974 -389.224251974 Force two-norm initial, final = 0.364598 9.62084e-12 Force max component initial, final = 0.276209 6.33643e-12 Final line search alpha, max atom move = 1 6.33643e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46972 | 0.46972 | 0.46972 | 0.0 | 84.57 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 2.07 Comm | 0.017953 | 0.017953 | 0.017953 | 0.0 | 3.23 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.0555 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495289 -389.14526 -389.14526 27.13661 -125.82163 -80.527212 287.75867 -389.14526 0 495300 -389.14751 -389.14751 0.29762682 -45.998928 33.556098 13.335711 -389.14751 0 495400 -389.14769 -389.14769 -1.3421465 -3.4623575 -2.5075327 1.9434506 -389.14769 0 495483 -389.14769 -389.14769 -0.0078832277 -0.0085942322 -0.005458116 -0.0095973347 -389.14769 0 Loop time of 0.175047 on 1 procs for 194 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 = -389.145256155 -389.147690994 -389.147690994 Force two-norm initial, final = 0.433701 3.83862e-05 Force max component initial, final = 0.346608 1.1557e-05 Final line search alpha, max atom move = 1 1.1557e-05 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13703 | 0.13703 | 0.13703 | 0.0 | 78.28 Neigh | 0.015391 | 0.015391 | 0.015391 | 0.0 | 8.79 Comm | 0.0060265 | 0.0060265 | 0.0060265 | 0.0 | 3.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.11 Other | | 0.01636 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 495483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495483 -389.10025 -389.10025 125.71094 29.452413 14.676448 333.00396 -389.10025 0 495500 -389.10122 -389.10122 132.81347 145.0431 82.942977 170.45433 -389.10122 0 495600 -389.10137 -389.10137 2.3298438 4.1973364 2.4953704 0.29682468 -389.10137 0 495700 -389.10137 -389.10137 0.4351061 0.59714015 0.29517724 0.41300091 -389.10137 0 495800 -389.10137 -389.10137 0.24113337 0.050208563 0.34462049 0.32857107 -389.10137 0 495900 -389.10137 -389.10137 0.3535658 0.56922165 0.25976862 0.23170712 -389.10137 0 496000 -389.10137 -389.10137 0.10867851 0.14537182 0.092174201 0.088489501 -389.10137 0 496100 -389.10137 -389.10137 0.0057775466 0.004365552 0.0073306558 0.0056364321 -389.10137 0 496149 -389.10137 -389.10137 -0.0058102905 -0.0066959993 -0.0042961438 -0.0064387283 -389.10137 0 Loop time of 0.813999 on 1 procs for 666 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 = -389.10024775 -389.101372497 -389.101372497 Force two-norm initial, final = 0.416445 1.2839e-05 Force max component initial, final = 0.401126 8.06785e-06 Final line search alpha, max atom move = 1 8.06785e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64515 | 0.64515 | 0.64515 | 0.0 | 79.26 Neigh | 0.025011 | 0.025011 | 0.025011 | 0.0 | 3.07 Comm | 0.030164 | 0.030164 | 0.030164 | 0.0 | 3.71 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.07 Other | | 0.1129 | | | 13.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496149 -389.01181 -389.01181 95.247222 -69.24675 -45.271384 400.2598 -389.01181 0 496200 -389.01567 -389.01567 -3.2115431 -2.2582892 -11.815775 4.4394347 -389.01567 0 496300 -389.01575 -389.01575 -2.1119314 -2.8577517 -3.1107831 -0.3672595 -389.01575 0 496400 -389.01576 -389.01576 -1.8579368 -0.21368795 -2.5181534 -2.8419689 -389.01576 0 496500 -389.01576 -389.01576 -0.19829469 -0.19709273 -0.19675993 -0.20103139 -389.01576 0 496600 -389.01576 -389.01576 0.00097021535 0.026037871 -7.5699563e-05 -0.023051526 -389.01576 0 496700 -389.01576 -389.01576 0.003749466 0.014039245 0.010072532 -0.012863379 -389.01576 0 496800 -389.01576 -389.01576 0.00031706 -0.00010088829 0.0021075659 -0.0010554976 -389.01576 0 496900 -389.01576 -389.01576 3.0023528e-06 -1.2985163e-05 1.8536873e-05 3.455349e-06 -389.01576 0 497000 -389.01576 -389.01576 -5.1051043e-09 1.1117276e-08 -2.1608642e-08 -4.8239474e-09 -389.01576 0 497100 -389.01576 -389.01576 1.8381911e-08 1.485444e-08 2.4483094e-08 1.5808199e-08 -389.01576 0 497115 -389.01576 -389.01576 -2.1707785e-09 1.6855234e-09 -9.0136472e-09 8.1578817e-10 -389.01576 0 Loop time of 0.862825 on 1 procs for 966 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 = -389.01181206 -389.015755716 -389.015755716 Force two-norm initial, final = 0.542936 1.11954e-11 Force max component initial, final = 0.482223 1.08623e-11 Final line search alpha, max atom move = 1 1.08623e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6968 | 0.6968 | 0.6968 | 0.0 | 80.76 Neigh | 0.048386 | 0.048386 | 0.048386 | 0.0 | 5.61 Comm | 0.026048 | 0.026048 | 0.026048 | 0.0 | 3.02 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.11 Other | | 0.09041 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497115 -388.93276 -388.93276 175.99375 72.761668 -31.011601 486.23119 -388.93276 0 497200 -388.93727 -388.93727 -0.89182073 0.39792337 0.34535252 -3.4187381 -388.93727 0 497300 -388.93728 -388.93728 0.091094235 -1.2742566 -0.14669756 1.6942368 -388.93728 0 497400 -388.93728 -388.93728 0.48228585 1.9747058 0.062891381 -0.59073967 -388.93728 0 497500 -388.93728 -388.93728 -0.14683926 -0.92552701 -0.1414892 0.62649841 -388.93728 0 497600 -388.93728 -388.93728 -0.01601233 -0.17289937 -0.028200991 0.15306337 -388.93728 0 497700 -388.93728 -388.93728 0.23959099 0.063254884 0.27586775 0.37965034 -388.93728 0 497800 -388.93728 -388.93728 -0.020274262 0.0088645574 0.01470796 -0.084395303 -388.93728 0 497900 -388.93728 -388.93728 0.011905121 -0.0013426729 0.019943234 0.017114803 -388.93728 0 498000 -388.93728 -388.93728 -1.1249415e-05 -3.398925e-05 5.2929892e-05 -5.2688888e-05 -388.93728 0 498014 -388.93728 -388.93728 1.707032e-07 -4.2610547e-07 -7.7142867e-07 1.7096438e-06 -388.93728 0 Loop time of 0.782868 on 1 procs for 899 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 = -388.932762293 -388.937277286 -388.937277286 Force two-norm initial, final = 0.636646 3.35113e-09 Force max component initial, final = 0.585916 2.05985e-09 Final line search alpha, max atom move = 1 2.05985e-09 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65112 | 0.65112 | 0.65112 | 0.0 | 83.17 Neigh | 0.026753 | 0.026753 | 0.026753 | 0.0 | 3.42 Comm | 0.025274 | 0.025274 | 0.025274 | 0.0 | 3.23 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.12 Other | | 0.07861 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498014 -388.86655 -388.86655 225.63222 217.87991 -45.652855 504.66961 -388.86655 0 498100 -388.8708 -388.8708 16.983478 16.229039 18.998994 15.7224 -388.8708 0 498200 -388.87084 -388.87084 -1.8447305 -1.8797088 -1.9243984 -1.7300842 -388.87084 0 498300 -388.87084 -388.87084 1.4047145 0.90595173 2.0003704 1.3078214 -388.87084 0 498400 -388.87084 -388.87084 0.003893277 -0.0012680928 -0.00023064687 0.013178571 -388.87084 0 498500 -388.87084 -388.87084 -8.9277045e-05 0.00020658853 -0.00038022046 -9.4199209e-05 -388.87084 0 498600 -388.87084 -388.87084 2.2830745e-08 -0.00010430895 5.9024683e-05 4.5352755e-05 -388.87084 0 498651 -388.87084 -388.87084 -6.6280996e-07 -6.720282e-07 -6.0516737e-07 -7.1123429e-07 -388.87084 0 Loop time of 0.690257 on 1 procs for 637 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 = -388.866552673 -388.870838877 -388.870838877 Force two-norm initial, final = 0.695904 1.57612e-09 Force max component initial, final = 0.608352 8.57281e-10 Final line search alpha, max atom move = 1 8.57281e-10 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50333 | 0.50333 | 0.50333 | 0.0 | 72.92 Neigh | 0.069941 | 0.069941 | 0.069941 | 0.0 | 10.13 Comm | 0.021994 | 0.021994 | 0.021994 | 0.0 | 3.19 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.10 Other | | 0.0942 | | | 13.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 498651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498651 -388.81414 -388.81414 199.22435 240.65569 -73.02824 430.0456 -388.81414 0 498700 -388.81703 -388.81703 81.112531 65.181351 69.404971 108.75127 -388.81703 0 498800 -388.81721 -388.81721 -3.7504118 -1.5881549 -5.8173996 -3.8456809 -388.81721 0 498900 -388.81721 -388.81721 -1.1984518 0.57155867 -2.4366984 -1.7302157 -388.81721 0 499000 -388.81722 -388.81722 -0.29297633 -0.9010532 -0.37061109 0.39273529 -388.81722 0 499100 -388.81722 -388.81722 5.1256223e-05 -0.00013179757 -0.0010842587 0.0013698249 -388.81722 0 499189 -388.81722 -388.81722 -0.00035442444 -8.7680448e-05 -0.00078611026 -0.0001894826 -388.81722 0 Loop time of 0.494113 on 1 procs for 538 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 = -388.81413797 -388.817215669 -388.817215669 Force two-norm initial, final = 0.621759 1.16714e-06 Force max component initial, final = 0.518642 9.48801e-07 Final line search alpha, max atom move = 1 9.48801e-07 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37599 | 0.37599 | 0.37599 | 0.0 | 76.09 Neigh | 0.055247 | 0.055247 | 0.055247 | 0.0 | 11.18 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 3.50 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04497 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 114 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 : 499189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499189 -388.77274 -388.77274 114.92797 135.03426 -95.885281 305.63492 -388.77274 0 499200 -388.7738 -388.7738 -2.0479305 4.0267396 2.9826777 -13.153209 -388.7738 0 499300 -388.77432 -388.77432 -1.0149475 -0.55096224 -1.8045278 -0.68935251 -388.77432 0 499400 -388.77433 -388.77433 0.017182602 0.083918283 0.098061017 -0.13043149 -388.77433 0 499500 -388.77433 -388.77433 0.023878007 -0.062069457 0.18010272 -0.04639924 -388.77433 0 499600 -388.77433 -388.77433 0.0016955336 0.0013373175 0.0013024893 0.0024467941 -388.77433 0 499700 -388.77433 -388.77433 5.5006335e-07 4.6283419e-07 7.7639506e-07 4.1096079e-07 -388.77433 0 499800 -388.77433 -388.77433 6.695889e-08 1.5329826e-08 1.5892949e-07 2.6617356e-08 -388.77433 0 499900 -388.77433 -388.77433 9.1273551e-09 1.3616751e-08 1.2140099e-09 1.2551304e-08 -388.77433 0 500000 -388.77433 -388.77433 -4.6876404e-09 -3.7969041e-09 -6.1412575e-09 -4.1247596e-09 -388.77433 0 500022 -388.77433 -388.77433 -3.7031419e-10 2.9393672e-10 -1.1173449e-09 -2.875344e-10 -388.77433 0 Loop time of 0.700953 on 1 procs for 833 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772744919 -388.774330175 -388.774330175 Force two-norm initial, final = 0.432151 2.21485e-12 Force max component initial, final = 0.368768 1.34898e-12 Final line search alpha, max atom move = 1 1.34898e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58339 | 0.58339 | 0.58339 | 0.0 | 83.23 Neigh | 0.024499 | 0.024499 | 0.024499 | 0.0 | 3.50 Comm | 0.022577 | 0.022577 | 0.022577 | 0.0 | 3.22 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.12 Other | | 0.06944 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500022 -388.74185 -388.74185 47.248497 6.4613162 -94.332865 229.61704 -388.74185 0 500100 -388.74266 -388.74266 0.0089037736 -0.42539687 1.3533346 -0.90122639 -388.74266 0 500200 -388.74267 -388.74267 -0.13509969 -0.27578038 -0.22340156 0.093882857 -388.74267 0 500300 -388.74267 -388.74267 -0.024174792 0.16646177 -0.0039754214 -0.23501072 -388.74267 0 500400 -388.74267 -388.74267 -0.28589171 -0.28527785 -0.27633367 -0.2960636 -388.74267 0 500500 -388.74267 -388.74267 -0.019821299 -0.10954371 -0.037268291 0.087348099 -388.74267 0 500600 -388.74267 -388.74267 -0.0087326369 -0.008381209 -0.0075663852 -0.010250317 -388.74267 0 500700 -388.74267 -388.74267 -0.00279344 -0.0088729258 -0.012852263 0.013344869 -388.74267 0 500800 -388.74267 -388.74267 -6.1455235e-05 -8.5620186e-05 -3.3766617e-05 -6.4978901e-05 -388.74267 0 500900 -388.74267 -388.74267 -3.0062688e-09 -1.2767721e-08 -4.5154736e-09 8.2643886e-09 -388.74267 0 500980 -388.74267 -388.74267 -1.5524926e-08 -2.4495432e-08 -1.4385485e-09 -2.0640798e-08 -388.74267 0 Loop time of 0.83512 on 1 procs for 958 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.741845521 -388.742668464 -388.742668464 Force two-norm initial, final = 0.306408 3.88236e-11 Force max component initial, final = 0.277138 2.95711e-11 Final line search alpha, max atom move = 1 2.95711e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69389 | 0.69389 | 0.69389 | 0.0 | 83.09 Neigh | 0.02892 | 0.02892 | 0.02892 | 0.0 | 3.46 Comm | 0.027588 | 0.027588 | 0.027588 | 0.0 | 3.30 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.13 Other | | 0.08346 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500980 -388.72597 -388.72597 38.759486 -15.371011 -58.477459 190.12693 -388.72597 0 501000 -388.72631 -388.72631 9.5929686 -22.743425 33.481015 18.041316 -388.72631 0 501100 -388.72644 -388.72644 -0.00023865619 1.0733397 0.66553013 -1.7395858 -388.72644 0 501200 -388.72645 -388.72645 -1.0584654 -0.981589 -1.2344751 -0.95933223 -388.72645 0 501300 -388.72645 -388.72645 -0.013167218 -0.017237391 -0.0087365131 -0.013527751 -388.72645 0 501400 -388.72645 -388.72645 -1.725445e-05 -9.7824943e-06 -3.4596651e-05 -7.3842055e-06 -388.72645 0 501500 -388.72645 -388.72645 5.3571224e-09 4.0385368e-07 -2.8229066e-07 -1.0549166e-07 -388.72645 0 501600 -388.72645 -388.72645 1.1611401e-08 1.2313725e-08 1.5085699e-08 7.4347773e-09 -388.72645 0 501684 -388.72645 -388.72645 -2.9293148e-09 -3.6587234e-09 -2.4505313e-09 -2.6786897e-09 -388.72645 0 Loop time of 0.67411 on 1 procs for 704 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 = -388.725974968 -388.726453704 -388.726453704 Force two-norm initial, final = 0.244042 6.45751e-12 Force max component initial, final = 0.229526 4.41781e-12 Final line search alpha, max atom move = 1 4.41781e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57198 | 0.57198 | 0.57198 | 0.0 | 84.85 Neigh | 0.020399 | 0.020399 | 0.020399 | 0.0 | 3.03 Comm | 0.019768 | 0.019768 | 0.019768 | 0.0 | 2.93 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.11 Other | | 0.06106 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 501684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501684 -388.72954 -388.72954 67.796858 57.749477 0.84355028 144.79755 -388.72954 0 501700 -388.72965 -388.72965 17.931723 8.6816504 28.530964 16.582556 -388.72965 0 501800 -388.72971 -388.72971 -2.9369974 -3.9717147 -2.766515 -2.0727626 -388.72971 0 501900 -388.72971 -388.72971 -1.330039 -2.4503392 -0.98041987 -0.55935796 -388.72971 0 502000 -388.72971 -388.72971 -0.9014215 -0.4093087 -0.85631575 -1.4386401 -388.72971 0 502100 -388.72972 -388.72972 0.035040241 0.12584989 0.36269162 -0.38342079 -388.72972 0 502200 -388.72972 -388.72972 0.11438722 -0.17174935 0.21351156 0.30139946 -388.72972 0 502300 -388.72972 -388.72972 0.34357727 0.41285448 0.31320781 0.30466953 -388.72972 0 502400 -388.72972 -388.72972 -0.0052805076 -0.0046682375 -0.011749378 0.00057609275 -388.72972 0 502443 -388.72972 -388.72972 0.046847413 0.039168484 0.056956686 0.044417068 -388.72972 0 Loop time of 0.641357 on 1 procs for 759 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.729542858 -388.729716945 -388.729716945 Force two-norm initial, final = 0.189024 9.94577e-05 Force max component initial, final = 0.174837 6.87896e-05 Final line search alpha, max atom move = 1 6.87896e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54543 | 0.54543 | 0.54543 | 0.0 | 85.04 Neigh | 0.0099521 | 0.0099521 | 0.0099521 | 0.0 | 1.55 Comm | 0.0208 | 0.0208 | 0.0208 | 0.0 | 3.24 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.12 Other | | 0.06427 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 24 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502443 -388.75079 -388.75079 73.682943 94.15854 52.017677 74.872611 -388.75079 0 502500 -388.75084 -388.75084 -3.7652958 -1.9148992 -0.7996704 -8.5813176 -388.75084 0 502600 -388.75084 -388.75084 -0.0056949149 0.033192914 -0.029938343 -0.020339316 -388.75084 0 502700 -388.75084 -388.75084 -9.1472539e-05 -9.4840129e-05 -8.5793572e-05 -9.3783916e-05 -388.75084 0 502800 -388.75084 -388.75084 -3.0105032e-08 2.7622319e-06 -4.3088457e-06 1.4562987e-06 -388.75084 0 502900 -388.75084 -388.75084 7.6443749e-09 8.0794865e-09 7.6098455e-09 7.2437928e-09 -388.75084 0 503000 -388.75084 -388.75084 -1.5473027e-08 -1.4636347e-08 -2.6423212e-08 -5.3595237e-09 -388.75084 0 503008 -388.75084 -388.75084 -1.0666317e-10 -7.5432143e-09 -1.7529671e-09 8.9761919e-09 -388.75084 0 Loop time of 0.517901 on 1 procs for 565 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 = -388.750787234 -388.750844857 -388.750844857 Force two-norm initial, final = 0.160424 1.54088e-11 Force max component initial, final = 0.113711 1.08407e-11 Final line search alpha, max atom move = 1 1.08407e-11 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45494 | 0.45494 | 0.45494 | 0.0 | 87.84 Neigh | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.28 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 2.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.11 Other | | 0.04617 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503008 -388.78334 -388.78334 31.375531 20.698747 78.166996 -4.7391493 -388.78334 0 503100 -388.78355 -388.78355 -0.55715241 -0.47398283 -0.67690308 -0.52057133 -388.78355 0 503200 -388.78355 -388.78355 -0.061037282 0.1204388 -0.35399104 0.050440401 -388.78355 0 503300 -388.78355 -388.78355 -0.022343483 -0.037715452 0.010164238 -0.039479236 -388.78355 0 503400 -388.78355 -388.78355 0.0006305365 0.0005369682 0.0004228823 0.00093175902 -388.78355 0 503500 -388.78355 -388.78355 -7.3180365e-08 1.4817252e-06 5.1044507e-07 -2.2117114e-06 -388.78355 0 503600 -388.78355 -388.78355 -1.4748373e-08 -3.7957302e-08 3.0187223e-09 -9.3065398e-09 -388.78355 0 503646 -388.78355 -388.78355 2.2479636e-10 1.734011e-09 3.3302994e-10 -1.3926519e-09 -388.78355 0 Loop time of 0.540962 on 1 procs for 638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783343661 -388.783554703 -388.783554703 Force two-norm initial, final = 0.111057 4.6681e-12 Force max component initial, final = 0.0944071 2.09432e-12 Final line search alpha, max atom move = 1 2.09432e-12 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45653 | 0.45653 | 0.45653 | 0.0 | 84.39 Neigh | 0.011576 | 0.011576 | 0.011576 | 0.0 | 2.14 Comm | 0.01755 | 0.01755 | 0.01755 | 0.0 | 3.24 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.12 Other | | 0.05453 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 503646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503646 -388.82166 -388.82166 -64.675342 -131.62837 80.345671 -142.74333 -388.82166 0 503700 -388.82246 -388.82246 -5.6435665 2.1854537 1.6412848 -20.757438 -388.82246 0 503800 -388.82248 -388.82248 -0.49195172 0.021613128 -1.0270834 -0.47038485 -388.82248 0 503900 -388.82248 -388.82248 -0.0094586081 -0.0093319053 -0.020089196 0.0010452773 -388.82248 0 504000 -388.82248 -388.82248 -1.2815532e-05 -1.268903e-05 1.2178834e-05 -3.79364e-05 -388.82248 0 504085 -388.82248 -388.82248 4.9099406e-08 -9.9753301e-07 1.2026484e-06 -5.7817138e-08 -388.82248 0 Loop time of 0.394292 on 1 procs for 439 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.821664448 -388.82247772 -388.82247772 Force two-norm initial, final = 0.268393 2.75459e-09 Force max component initial, final = 0.1724 1.45199e-09 Final line search alpha, max atom move = 1 1.45199e-09 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31964 | 0.31964 | 0.31964 | 0.0 | 81.07 Neigh | 0.02268 | 0.02268 | 0.02268 | 0.0 | 5.75 Comm | 0.013351 | 0.013351 | 0.013351 | 0.0 | 3.39 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.12 Other | | 0.03809 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504085 -388.86527 -388.86527 -168.68405 -235.62805 58.629846 -329.05395 -388.86527 0 504100 -388.86713 -388.86713 13.24379 4.5225386 0.93974629 34.269084 -388.86713 0 504200 -388.86747 -388.86747 11.390049 17.696469 8.7869261 7.6867534 -388.86747 0 504300 -388.86757 -388.86757 27.719248 27.191523 25.080751 30.885469 -388.86757 0 504400 -388.86759 -388.86759 -0.2682876 -0.22268894 -0.29899761 -0.28317626 -388.86759 0 504500 -388.86759 -388.86759 -0.026150156 -0.016044998 -0.067799113 0.0053936414 -388.86759 0 504600 -388.86759 -388.86759 -5.5085627e-05 -8.2222852e-05 -2.7490952e-05 -5.5543075e-05 -388.86759 0 504700 -388.86759 -388.86759 -2.2894656e-09 -3.0013572e-10 -6.8666257e-09 2.983645e-10 -388.86759 0 504800 -388.86759 -388.86759 -2.1575844e-10 -8.1972777e-11 -2.2291571e-09 1.6638546e-09 -388.86759 0 504807 -388.86759 -388.86759 -2.9176448e-09 -1.2240225e-08 2.508437e-09 9.7885329e-10 -388.86759 0 Loop time of 0.673287 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.865265313 -388.867585947 -388.867585947 Force two-norm initial, final = 0.510717 1.56399e-11 Force max component initial, final = 0.397351 1.4779e-11 Final line search alpha, max atom move = 1 1.4779e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5285 | 0.5285 | 0.5285 | 0.0 | 78.50 Neigh | 0.057159 | 0.057159 | 0.057159 | 0.0 | 8.49 Comm | 0.023525 | 0.023525 | 0.023525 | 0.0 | 3.49 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.11 Other | | 0.0632 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 116 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504807 -388.91976 -388.91976 -228.4897 -238.99342 34.056683 -480.53236 -388.91976 0 504900 -388.92372 -388.92372 -9.1763783 -3.3189775 0.72474862 -24.934906 -388.92372 0 505000 -388.92382 -388.92382 5.9839685 9.840117 10.830819 -2.7190307 -388.92382 0 505100 -388.92384 -388.92384 5.4205503 3.9343611 3.8152478 8.5120418 -388.92384 0 505200 -388.92384 -388.92384 0.55568307 0.74564538 0.45593588 0.46546796 -388.92384 0 505300 -388.92384 -388.92384 0.094883216 0.1927348 0.036497912 0.055416937 -388.92384 0 505400 -388.92384 -388.92384 0.22759122 0.35029977 0.13123171 0.20124216 -388.92384 0 505500 -388.92384 -388.92384 0.23130667 0.44348192 -0.016099064 0.26653715 -388.92384 0 505600 -388.92384 -388.92384 0.001357616 -0.003725453 0.0097317497 -0.0019334486 -388.92384 0 505700 -388.92384 -388.92384 0.0070451245 0.0072484811 0.004317999 0.0095688934 -388.92384 0 505800 -388.92384 -388.92384 3.0340321e-05 4.5926125e-05 -1.8425067e-06 4.6937343e-05 -388.92384 0 505900 -388.92384 -388.92384 1.1836353e-06 3.1677354e-07 2.2261885e-06 1.0079439e-06 -388.92384 0 505957 -388.92384 -388.92384 -3.722043e-08 -3.5074075e-08 -4.8434294e-08 -2.8152921e-08 -388.92384 0 Loop time of 1.10435 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.919758895 -388.923839928 -388.923839928 Force two-norm initial, final = 0.670307 1.05487e-10 Force max component initial, final = 0.580052 5.84182e-11 Final line search alpha, max atom move = 1 5.84182e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81574 | 0.81574 | 0.81574 | 0.0 | 73.87 Neigh | 0.1505 | 0.1505 | 0.1505 | 0.0 | 13.63 Comm | 0.040393 | 0.040393 | 0.040393 | 0.0 | 3.66 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011768 | 0.0011768 | 0.0011768 | 0.0 | 0.11 Other | | 0.09633 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 336 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505957 -388.98898 -388.98898 -229.82108 -153.84423 18.079375 -553.69838 -388.98898 0 506000 -388.99388 -388.99388 -25.775712 8.5155331 -59.790725 -26.051944 -388.99388 0 506100 -388.99406 -388.99406 0.020667943 0.087505459 -0.023649275 -0.0018523559 -388.99406 0 506200 -388.99406 -388.99406 0.068725702 0.22327303 -0.35068313 0.3335872 -388.99406 0 506300 -388.99406 -388.99406 0.24325513 -0.1787753 0.33096751 0.57757318 -388.99406 0 506400 -388.99406 -388.99406 -0.18522832 -0.15114467 -0.19844065 -0.20609964 -388.99406 0 506500 -388.99406 -388.99406 0.0010884998 0.0060619371 -0.00099481537 -0.0018016223 -388.99406 0 506600 -388.99406 -388.99406 5.5861052e-06 5.5210518e-06 -1.5330224e-06 1.2770286e-05 -388.99406 0 506700 -388.99406 -388.99406 2.8257293e-06 1.6750192e-06 3.8085393e-06 2.9936295e-06 -388.99406 0 506800 -388.99406 -388.99406 -1.0969901e-09 2.2498951e-09 9.6246196e-10 -6.5033273e-09 -388.99406 0 506879 -388.99406 -388.99406 -3.8678764e-09 -4.1780829e-09 -4.7522041e-09 -2.6733421e-09 -388.99406 0 Loop time of 0.780875 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.988983648 -388.99405972 -388.99405972 Force two-norm initial, final = 0.720364 8.84944e-12 Force max component initial, final = 0.668039 5.72941e-12 Final line search alpha, max atom move = 1 5.72941e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64674 | 0.64674 | 0.64674 | 0.0 | 82.82 Neigh | 0.030871 | 0.030871 | 0.030871 | 0.0 | 3.95 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 3.35 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.12 Other | | 0.07602 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506879 -389.07077 -389.07077 -213.107 -65.890302 13.41315 -586.84385 -389.07077 0 506900 -389.07569 -389.07569 99.030981 113.99356 19.282661 163.81673 -389.07569 0 507000 -389.07631 -389.07631 -26.834542 -27.570196 -30.669481 -22.263949 -389.07631 0 507100 -389.07633 -389.07633 -0.84547451 -1.3860166 -1.8159759 0.66556895 -389.07633 0 507200 -389.07633 -389.07633 0.1346099 -0.43476159 -0.29617442 1.1347657 -389.07633 0 507300 -389.07633 -389.07633 0.16328446 0.15664184 0.17065664 0.16255491 -389.07633 0 507400 -389.07633 -389.07633 0.087664271 0.10609042 0.05809331 0.098809082 -389.07633 0 507500 -389.07633 -389.07633 0.00045396084 0.001346309 0.0005282092 -0.00051263568 -389.07633 0 507600 -389.07633 -389.07633 0.00044973732 -0.00056800922 -0.00036679365 0.0022840148 -389.07633 0 507601 -389.07633 -389.07633 -0.0059193973 -0.0073215293 -0.0070311298 -0.0034055329 -389.07633 0 Loop time of 0.799065 on 1 procs for 722 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 = -389.070772289 -389.076332765 -389.076332765 Force two-norm initial, final = 0.744511 1.29633e-05 Force max component initial, final = 0.707697 8.82523e-06 Final line search alpha, max atom move = 1 8.82523e-06 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61753 | 0.61753 | 0.61753 | 0.0 | 77.28 Neigh | 0.089289 | 0.089289 | 0.089289 | 0.0 | 11.17 Comm | 0.025863 | 0.025863 | 0.025863 | 0.0 | 3.24 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.06539 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 181 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 : 507601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507601 -389.15831 -389.15831 -151.84365 36.891811 37.237594 -529.66037 -389.15831 0 507700 -389.1625 -389.1625 1.6653345 -1.7032273 1.0433002 5.6559307 -389.1625 0 507800 -389.1625 -389.1625 0.012236428 0.10390928 0.051061768 -0.11826177 -389.1625 0 507842 -389.1625 -389.1625 -0.051839944 -0.040612265 -0.065489374 -0.049418193 -389.1625 0 Loop time of 0.229824 on 1 procs for 241 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 = -389.158311534 -389.162501208 -389.162501208 Force two-norm initial, final = 0.671562 0.00011053 Force max component initial, final = 0.638492 7.89152e-05 Final line search alpha, max atom move = 1 7.89152e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1745 | 0.1745 | 0.1745 | 0.0 | 75.93 Neigh | 0.026402 | 0.026402 | 0.026402 | 0.0 | 11.49 Comm | 0.0079756 | 0.0079756 | 0.0079756 | 0.0 | 3.47 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.03 Modify | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.11 Other | | 0.02062 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507842 -389.23934 -389.23934 -136.258 60.4301 30.404676 -499.60877 -389.23934 0 507900 -389.24258 -389.24258 -7.2101255 -16.608725 -24.841666 19.820014 -389.24258 0 508000 -389.24267 -389.24267 2.9275322 3.5290552 1.4046719 3.8488695 -389.24267 0 508100 -389.24267 -389.24267 -0.21131836 -0.29570533 0.5630645 -0.90131426 -389.24267 0 508200 -389.24267 -389.24267 -0.38702994 -0.24975672 -1.0648676 0.15353448 -389.24267 0 508300 -389.24267 -389.24267 0.00028772056 0.0042128282 -0.0006100954 -0.0027395711 -389.24267 0 508400 -389.24267 -389.24267 4.1418018e-06 1.3180746e-06 -1.9203328e-05 3.0310659e-05 -389.24267 0 508500 -389.24267 -389.24267 -7.9066133e-07 -3.6846259e-07 -1.7739179e-06 -2.2960346e-07 -389.24267 0 508600 -389.24267 -389.24267 -5.3831557e-08 2.1231152e-08 -9.7712838e-08 -8.5012987e-08 -389.24267 0 508652 -389.24267 -389.24267 -4.9340827e-09 -6.4737395e-09 -5.8987467e-09 -2.4297618e-09 -389.24267 0 Loop time of 0.739391 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 = -389.239344488 -389.242669919 -389.242669919 Force two-norm initial, final = 0.632023 1.81478e-11 Force max component initial, final = 0.602125 7.79854e-12 Final line search alpha, max atom move = 1 7.79854e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58363 | 0.58363 | 0.58363 | 0.0 | 78.93 Neigh | 0.060439 | 0.060439 | 0.060439 | 0.0 | 8.17 Comm | 0.024947 | 0.024947 | 0.024947 | 0.0 | 3.37 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.11 Other | | 0.06937 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 132 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 : 508652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508652 -389.30764 -389.30764 -141.87299 43.129578 1.1876176 -469.93616 -389.30764 0 508700 -389.31016 -389.31016 14.39176 12.047775 15.183171 15.944334 -389.31016 0 508800 -389.31024 -389.31024 1.3870834 1.7274831 0.95968212 1.474085 -389.31024 0 508900 -389.31024 -389.31024 0.096466702 0.076271061 0.11914436 0.093984689 -389.31024 0 509000 -389.31024 -389.31024 0.055275874 0.20070132 -0.05983073 0.02495703 -389.31024 0 509100 -389.31024 -389.31024 0.0025524199 0.0028338487 0.0023419016 0.0024815094 -389.31024 0 509200 -389.31024 -389.31024 4.4938286e-06 4.2057106e-06 5.7359163e-06 3.5398589e-06 -389.31024 0 509300 -389.31024 -389.31024 9.5601799e-08 1.0424651e-07 1.0330275e-07 7.9256135e-08 -389.31024 0 509371 -389.31024 -389.31024 -8.2096276e-09 -8.4824204e-09 -8.7042457e-09 -7.4422167e-09 -389.31024 0 Loop time of 0.622271 on 1 procs for 719 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 = -389.307642812 -389.310242324 -389.310242324 Force two-norm initial, final = 0.586945 1.80234e-11 Force max component initial, final = 0.566254 1.0485e-11 Final line search alpha, max atom move = 1 1.0485e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50586 | 0.50586 | 0.50586 | 0.0 | 81.29 Neigh | 0.036301 | 0.036301 | 0.036301 | 0.0 | 5.83 Comm | 0.020233 | 0.020233 | 0.020233 | 0.0 | 3.25 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.11 Other | | 0.05903 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 84 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509371 -389.35893 -389.35893 -156.50771 -9.5041267 -34.170693 -425.84831 -389.35893 0 509400 -389.36065 -389.36065 -46.077117 -35.217389 -42.109504 -60.904459 -389.36065 0 509500 -389.36089 -389.36089 -1.2875956 -1.6618082 -1.387135 -0.81384359 -389.36089 0 509600 -389.36089 -389.36089 -0.22963637 -0.041378776 -0.99919171 0.35166138 -389.36089 0 509700 -389.36089 -389.36089 -0.44590749 -0.58308228 -0.525277 -0.2293632 -389.36089 0 509800 -389.36089 -389.36089 -0.15153945 -0.17355617 -0.10676133 -0.17430086 -389.36089 0 509841 -389.36089 -389.36089 0.0093614129 0.0094610644 0.0092514113 0.0093717631 -389.36089 0 Loop time of 0.59372 on 1 procs for 470 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 = -389.358931221 -389.360887935 -389.360887935 Force two-norm initial, final = 0.527681 2.37389e-05 Force max component initial, final = 0.513027 1.1393e-05 Final line search alpha, max atom move = 1 1.1393e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44944 | 0.44944 | 0.44944 | 0.0 | 75.70 Neigh | 0.06161 | 0.06161 | 0.06161 | 0.0 | 10.38 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 2.45 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.08 Other | | 0.06754 | | | 11.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509841 -389.39105 -389.39105 -156.73272 -61.551303 -64.183252 -344.46361 -389.39105 0 509900 -389.39214 -389.39214 17.710532 -0.40242452 0.48046357 53.053557 -389.39214 0 510000 -389.3922 -389.3922 -0.25249806 -0.091560108 -2.0030527 1.3371186 -389.3922 0 510100 -389.3922 -389.3922 -0.26284406 0.75642583 -0.2693083 -1.2756497 -389.3922 0 510200 -389.3922 -389.3922 0.36277606 0.38224695 0.43248352 0.2735977 -389.3922 0 510300 -389.3922 -389.3922 -0.0045983495 -0.007695626 -0.0076034503 0.0015040277 -389.3922 0 510400 -389.3922 -389.3922 -5.481796e-06 -0.00011725843 0.00029100799 -0.00019019496 -389.3922 0 510500 -389.3922 -389.3922 -1.9942511e-06 -5.9454507e-07 -6.8485728e-06 1.4603647e-06 -389.3922 0 510600 -389.3922 -389.3922 -1.5333229e-07 -1.83918e-07 -9.6059813e-08 -1.8001906e-07 -389.3922 0 510700 -389.3922 -389.3922 6.2409993e-09 6.5183963e-09 2.1325701e-09 1.0072032e-08 -389.3922 0 510702 -389.3922 -389.3922 -2.1200315e-09 -2.0283287e-09 -2.131844e-09 -2.1999217e-09 -389.3922 0 Loop time of 0.807739 on 1 procs for 861 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 = -389.391047731 -389.392200545 -389.392200545 Force two-norm initial, final = 0.435542 4.99717e-12 Force max component initial, final = 0.414886 2.65016e-12 Final line search alpha, max atom move = 1 2.65016e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63696 | 0.63696 | 0.63696 | 0.0 | 78.86 Neigh | 0.05941 | 0.05941 | 0.05941 | 0.0 | 7.36 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 3.02 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.10 Other | | 0.08595 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510702 -389.40209 -389.40209 -124.81017 -96.71589 -83.068966 -194.64566 -389.40209 0 510800 -389.40232 -389.40232 -1.441467 -1.371092 -2.8763439 -0.076964939 -389.40232 0 510900 -389.40232 -389.40232 -0.85686478 -0.42877581 -1.6058409 -0.53597758 -389.40232 0 511000 -389.40232 -389.40232 -0.62994833 -0.34084855 -0.23673076 -1.3122657 -389.40232 0 511100 -389.40232 -389.40232 -1.764132 -2.7609551 -1.3979567 -1.1334843 -389.40232 0 511200 -389.40232 -389.40232 -0.41400205 -0.41516246 -0.49013908 -0.33670462 -389.40232 0 511300 -389.40232 -389.40232 -0.025771835 -0.060584866 0.017527942 -0.034258581 -389.40232 0 511400 -389.40232 -389.40232 -0.0038718816 -0.0040357292 -0.0035505416 -0.004029374 -389.40232 0 511500 -389.40232 -389.40232 -1.4092063e-07 -9.6355053e-07 7.5984395e-07 -2.1905533e-07 -389.40232 0 511600 -389.40232 -389.40232 3.4532101e-08 2.2203954e-08 4.2247991e-08 3.9144358e-08 -389.40232 0 511609 -389.40232 -389.40232 -2.6021859e-09 5.4036864e-10 -1.2696283e-08 4.3493571e-09 -389.40232 0 Loop time of 0.720815 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.402089089 -389.40232219 -389.40232219 Force two-norm initial, final = 0.281525 2.28945e-11 Force max component initial, final = 0.234384 1.52856e-11 Final line search alpha, max atom move = 1 1.52856e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61517 | 0.61517 | 0.61517 | 0.0 | 85.34 Neigh | 0.011887 | 0.011887 | 0.011887 | 0.0 | 1.65 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 3.08 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.20 Other | | 0.06996 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 511609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511609 -389.38893 -389.38893 -68.033149 -128.80844 -86.920682 11.629679 -389.38893 0 511700 -389.38906 -389.38906 -0.010068511 0.042048105 0.082811928 -0.15506557 -389.38906 0 511800 -389.38906 -389.38906 0.057173231 0.048494369 0.0022689615 0.12075636 -389.38906 0 511900 -389.38906 -389.38906 -0.001244088 -0.0008672589 -0.0038715732 0.0010065682 -389.38906 0 512000 -389.38906 -389.38906 0.00027053099 0.00028340502 0.00029171688 0.00023647108 -389.38906 0 512100 -389.38906 -389.38906 1.3945465e-09 -2.4165013e-08 -6.3672428e-08 9.2021081e-08 -389.38906 0 512146 -389.38906 -389.38906 -1.025059e-09 -4.5341946e-09 -1.4274659e-09 2.8864834e-09 -389.38906 0 Loop time of 0.421439 on 1 procs for 537 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388925224 -389.389060473 -389.389060473 Force two-norm initial, final = 0.192999 9.26987e-12 Force max component initial, final = 0.155079 5.45923e-12 Final line search alpha, max atom move = 1 5.45923e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36313 | 0.36313 | 0.36313 | 0.0 | 86.17 Neigh | 0.0037224 | 0.0037224 | 0.0037224 | 0.0 | 0.88 Comm | 0.012857 | 0.012857 | 0.012857 | 0.0 | 3.05 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.12 Other | | 0.04112 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512146 -389.35253 -389.35253 -4.7041933 -123.56677 -73.349113 182.8033 -389.35253 0 512200 -389.35331 -389.35331 5.083336 -7.6195576 3.0985051 19.771061 -389.35331 0 512300 -389.35333 -389.35333 0.056230069 -0.12274744 0.079415838 0.21202181 -389.35333 0 512400 -389.35333 -389.35333 -0.00049707988 -0.00057162926 -0.0071077444 0.006188134 -389.35333 0 512500 -389.35333 -389.35333 1.7806291e-08 2.1280329e-06 3.9172887e-06 -5.9919028e-06 -389.35333 0 512600 -389.35333 -389.35333 2.0006838e-08 -5.0481931e-08 -3.4625608e-07 4.5675852e-07 -389.35333 0 512698 -389.35333 -389.35333 2.4199713e-09 1.2771322e-09 -1.3651594e-09 7.347941e-09 -389.35333 0 Loop time of 0.445735 on 1 procs for 552 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 = -389.35252672 -389.353332077 -389.353332077 Force two-norm initial, final = 0.29772 2.42892e-11 Force max component initial, final = 0.220068 8.84345e-12 Final line search alpha, max atom move = 1 8.84345e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36416 | 0.36416 | 0.36416 | 0.0 | 81.70 Neigh | 0.025745 | 0.025745 | 0.025745 | 0.0 | 5.78 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 3.22 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.11 Other | | 0.04087 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 64 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512698 -389.2986 -389.2986 67.258202 -62.969994 -35.663095 300.40769 -389.2986 0 512700 -389.29873 -389.29873 13.90182 50.280275 45.336181 -53.910996 -389.29873 0 512800 -389.30038 -389.30038 -0.50390524 -0.53892117 -0.47274555 -0.500049 -389.30038 0 512900 -389.30038 -389.30038 0.15055501 0.089736988 0.18692967 0.17499838 -389.30038 0 513000 -389.30038 -389.30038 0.00047501629 0.00054459508 0.00047733916 0.00040311462 -389.30038 0 513009 -389.30038 -389.30038 2.2720401e-05 0.00023338927 -8.8935645e-05 -7.6292423e-05 -389.30038 0 Loop time of 0.273772 on 1 procs for 311 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 = -389.298600534 -389.300376572 -389.300376572 Force two-norm initial, final = 0.401649 7.78253e-07 Force max component initial, final = 0.361646 2.81039e-07 Final line search alpha, max atom move = 1 2.81039e-07 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21792 | 0.21792 | 0.21792 | 0.0 | 79.60 Neigh | 0.019748 | 0.019748 | 0.019748 | 0.0 | 7.21 Comm | 0.0093532 | 0.0093532 | 0.0093532 | 0.0 | 3.42 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.03 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.12 Other | | 0.02635 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513009 -389.23445 -389.23445 83.76383 -42.294704 -25.363083 318.94928 -389.23445 0 513100 -389.23663 -389.23663 -1.8471626 -0.90934026 -4.0864847 -0.54566278 -389.23663 0 513200 -389.23664 -389.23664 0.12263025 0.12438714 0.3590234 -0.1155198 -389.23664 0 513300 -389.23664 -389.23664 -0.010026186 0.11959293 0.094906812 -0.2445783 -389.23664 0 513400 -389.23664 -389.23664 0.0062323293 -0.02264092 0.052814463 -0.011476555 -389.23664 0 513500 -389.23664 -389.23664 0.0011316588 0.0010717025 0.0011504436 0.0011728302 -389.23664 0 513600 -389.23664 -389.23664 3.2014873e-06 2.3503915e-06 2.816104e-06 4.4379663e-06 -389.23664 0 513700 -389.23664 -389.23664 3.4063637e-08 2.9140653e-08 3.1821999e-08 4.1228261e-08 -389.23664 0 513800 -389.23664 -389.23664 -3.5674026e-09 -1.8988888e-09 -2.6148498e-09 -6.1884692e-09 -389.23664 0 513869 -389.23664 -389.23664 -2.0737533e-09 3.5785984e-11 -2.7062701e-09 -3.5507759e-09 -389.23664 0 Loop time of 0.773438 on 1 procs for 860 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234446122 -389.236640437 -389.236640437 Force two-norm initial, final = 0.426007 6.03543e-12 Force max component initial, final = 0.384003 4.27416e-12 Final line search alpha, max atom move = 1 4.27416e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64053 | 0.64053 | 0.64053 | 0.0 | 82.82 Neigh | 0.029255 | 0.029255 | 0.029255 | 0.0 | 3.78 Comm | 0.024844 | 0.024844 | 0.024844 | 0.0 | 3.21 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.13 Other | | 0.07767 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513869 -389.1651 -389.1651 89.799842 -15.794718 -42.095504 327.28975 -389.1651 0 513900 -389.16742 -389.16742 21.231411 11.934162 12.179035 39.581035 -389.16742 0 514000 -389.16747 -389.16747 -6.1203669 -7.2982973 -7.5077521 -3.5550513 -389.16747 0 514100 -389.16748 -389.16748 0.027193216 -0.19395602 0.049189552 0.22634611 -389.16748 0 514200 -389.16748 -389.16748 0.014810133 -0.051742133 0.070080846 0.026091685 -389.16748 0 514300 -389.16748 -389.16748 -0.0016010505 -0.0017143489 -0.030238707 0.027149904 -389.16748 0 514400 -389.16748 -389.16748 -2.326057e-05 -0.00013302388 0.00012644071 -6.319854e-05 -389.16748 0 514500 -389.16748 -389.16748 -1.0250813e-06 -1.7238451e-06 -3.7678503e-07 -9.7461393e-07 -389.16748 0 514562 -389.16748 -389.16748 9.4705155e-08 7.0649498e-08 1.0342575e-07 1.1004022e-07 -389.16748 0 Loop time of 0.618498 on 1 procs for 693 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 = -389.165099547 -389.167481467 -389.167481467 Force two-norm initial, final = 0.43742 2.0213e-10 Force max component initial, final = 0.394087 1.32475e-10 Final line search alpha, max atom move = 1 1.32475e-10 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49846 | 0.49846 | 0.49846 | 0.0 | 80.59 Neigh | 0.039458 | 0.039458 | 0.039458 | 0.0 | 6.38 Comm | 0.020471 | 0.020471 | 0.020471 | 0.0 | 3.31 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.11 Other | | 0.05927 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 85 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514562 -389.09708 -389.09708 126.29575 61.510413 -62.71655 380.09337 -389.09708 0 514600 -389.09961 -389.09961 -23.198803 -26.966659 -28.953857 -13.675892 -389.09961 0 514700 -389.0997 -389.0997 -0.14916423 1.4115311 -1.7049061 -0.15411771 -389.0997 0 514800 -389.0997 -389.0997 0.16378367 0.20843024 0.12036453 0.16255623 -389.0997 0 514900 -389.0997 -389.0997 0.00030067158 9.365175e-05 0.00057732073 0.00023104226 -389.0997 0 515000 -389.0997 -389.0997 -4.2057208e-07 -6.6934996e-07 -1.1413513e-07 -4.7823115e-07 -389.0997 0 515087 -389.0997 -389.0997 -1.0162829e-09 -1.6777016e-08 -3.3888064e-09 1.7116974e-08 -389.0997 0 Loop time of 0.478075 on 1 procs for 525 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09707638 -389.099704752 -389.099704752 Force two-norm initial, final = 0.503155 3.15102e-11 Force max component initial, final = 0.457728 2.06098e-11 Final line search alpha, max atom move = 1 2.06098e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37962 | 0.37962 | 0.37962 | 0.0 | 79.41 Neigh | 0.037094 | 0.037094 | 0.037094 | 0.0 | 7.76 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 3.33 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.11 Other | | 0.04479 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515087 -389.03743 -389.03743 158.00977 151.58298 -69.760944 392.20728 -389.03743 0 515100 -389.03921 -389.03921 -41.277176 29.717761 -89.793635 -63.755653 -389.03921 0 515200 -389.03962 -389.03962 -1.9558823 -2.7070214 -1.8825988 -1.2780267 -389.03962 0 515300 -389.03963 -389.03963 0.23898708 1.2831005 -0.33516696 -0.23097233 -389.03963 0 515400 -389.03964 -389.03964 0.17096489 -0.13950328 0.74621514 -0.09381718 -389.03964 0 515500 -389.03964 -389.03964 -0.0016265912 -0.0021922574 3.7800814e-05 -0.002725317 -389.03964 0 515600 -389.03964 -389.03964 -7.1700962e-06 9.1972509e-05 2.2564439e-06 -0.00011573924 -389.03964 0 515700 -389.03964 -389.03964 -8.3764279e-06 -9.7910984e-06 -7.4776771e-06 -7.8605081e-06 -389.03964 0 515800 -389.03964 -389.03964 -8.2701682e-08 -1.2778243e-07 -6.0518502e-08 -5.9804112e-08 -389.03964 0 515900 -389.03964 -389.03964 5.0401165e-09 -8.0236421e-09 1.4318474e-08 8.8255178e-09 -389.03964 0 515934 -389.03964 -389.03964 -2.0867227e-08 -1.3547628e-08 -4.7959292e-08 -1.0947625e-09 -389.03964 0 Loop time of 0.672356 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03742768 -389.039635259 -389.039635259 Force two-norm initial, final = 0.535483 6.01842e-11 Force max component initial, final = 0.472415 5.77994e-11 Final line search alpha, max atom move = 1 5.77994e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55396 | 0.55396 | 0.55396 | 0.0 | 82.39 Neigh | 0.03411 | 0.03411 | 0.03411 | 0.0 | 5.07 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.20 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.03 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.12 Other | | 0.06184 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 515934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515934 -388.9882 -388.9882 142.01578 146.52249 -67.594175 347.11903 -388.9882 0 516000 -388.98956 -388.98956 6.4787192 7.472228 6.2619485 5.7019812 -388.98956 0 516100 -388.98958 -388.98958 6.9258811 7.1957207 6.1093749 7.4725478 -388.98958 0 516200 -388.98961 -388.98961 -0.25443668 -0.38239252 0.12027448 -0.50119201 -388.98961 0 516300 -388.98961 -388.98961 0.00028218583 0.004487921 -0.004426334 0.0007849705 -388.98961 0 516400 -388.98961 -388.98961 0.0071151822 -0.016038041 0.019165711 0.018217876 -388.98961 0 516500 -388.98961 -388.98961 -0.00045706905 -0.00046957102 -0.0004138165 -0.00048781964 -388.98961 0 516600 -388.98961 -388.98961 1.3291056e-06 4.9710774e-06 6.321083e-06 -7.3048435e-06 -388.98961 0 516700 -388.98961 -388.98961 -6.8046145e-08 -7.0566189e-08 -7.8231076e-08 -5.5341171e-08 -388.98961 0 516714 -388.98961 -388.98961 1.5592579e-09 6.2401753e-09 5.5851094e-09 -7.1475111e-09 -388.98961 0 Loop time of 0.628357 on 1 procs for 780 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98819758 -388.989606718 -388.989606718 Force two-norm initial, final = 0.474116 3.5709e-11 Force max component initial, final = 0.418219 8.61058e-12 Final line search alpha, max atom move = 1 8.61058e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52849 | 0.52849 | 0.52849 | 0.0 | 84.11 Neigh | 0.019599 | 0.019599 | 0.019599 | 0.0 | 3.12 Comm | 0.019718 | 0.019718 | 0.019718 | 0.0 | 3.14 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.12 Other | | 0.05968 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516714 -388.95053 -388.95053 98.736464 65.240519 -48.231429 279.2003 -388.95053 0 516800 -388.95124 -388.95124 2.6177776 0.38755009 0.86649205 6.5992906 -388.95124 0 516900 -388.95124 -388.95124 1.0949355 2.9430444 0.43681596 -0.095053736 -388.95124 0 517000 -388.95124 -388.95124 0.57363092 -0.12843357 0.48295447 1.3663718 -388.95124 0 517100 -388.95124 -388.95124 -0.090147256 -0.067701103 -0.13165016 -0.071090501 -388.95124 0 517200 -388.95124 -388.95124 -0.006050909 -0.0032118264 -0.0058615446 -0.009079356 -388.95124 0 517300 -388.95124 -388.95124 -0.0001661953 -0.00022467145 -0.00040095737 0.00012704292 -388.95124 0 517400 -388.95124 -388.95124 -1.5019634e-05 -1.3408575e-05 -1.7410463e-05 -1.4239863e-05 -388.95124 0 517500 -388.95124 -388.95124 -5.7138458e-09 -1.4780661e-08 -4.5125111e-09 2.1516349e-09 -388.95124 0 517600 -388.95124 -388.95124 -1.7470851e-09 -2.7900871e-09 1.1792531e-08 -1.4243699e-08 -388.95124 0 517606 -388.95124 -388.95124 -2.9027923e-09 -2.8706178e-09 -3.5468134e-09 -2.2909458e-09 -388.95124 0 Loop time of 0.734635 on 1 procs for 892 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 = -388.95052743 -388.95123873 -388.95123873 Force two-norm initial, final = 0.356781 6.81393e-12 Force max component initial, final = 0.336472 4.27598e-12 Final line search alpha, max atom move = 1 4.27598e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61822 | 0.61822 | 0.61822 | 0.0 | 84.15 Neigh | 0.020933 | 0.020933 | 0.020933 | 0.0 | 2.85 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 3.13 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.12 Other | | 0.07137 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517606 -388.92613 -388.92613 62.371601 -16.148984 -24.909104 228.17289 -388.92613 0 517700 -388.92646 -388.92646 -1.6228855 -11.846343 1.194335 5.7833516 -388.92646 0 517800 -388.92646 -388.92646 -0.25082946 -0.40423659 0.14259261 -0.49084439 -388.92646 0 517900 -388.92646 -388.92646 -0.053222915 0.14180723 -0.21455751 -0.086918466 -388.92646 0 518000 -388.92646 -388.92646 0.0018986172 0.0027669541 9.6270841e-07 0.0029279347 -388.92646 0 518046 -388.92646 -388.92646 0.0048270448 0.0062849835 0.003900786 0.004295365 -388.92646 0 Loop time of 0.372615 on 1 procs for 440 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 = -388.926129958 -388.926461788 -388.926461788 Force two-norm initial, final = 0.279251 1.19425e-05 Force max component initial, final = 0.275027 7.5769e-06 Final line search alpha, max atom move = 1 7.5769e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29619 | 0.29619 | 0.29619 | 0.0 | 79.49 Neigh | 0.030116 | 0.030116 | 0.030116 | 0.0 | 8.08 Comm | 0.012184 | 0.012184 | 0.012184 | 0.0 | 3.27 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.11 Other | | 0.03365 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 62 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 : 518046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518046 -388.9154 -388.9154 106.74792 35.53689 4.8260967 279.88077 -388.9154 0 518100 -388.91584 -388.91584 -11.992881 -19.034171 -8.4725604 -8.4719115 -388.91584 0 518200 -388.91585 -388.91585 -3.2285127 -4.1086985 -0.16818461 -5.408655 -388.91585 0 518300 -388.91585 -388.91585 -0.57843981 -1.1893541 0.046913717 -0.59287909 -388.91585 0 518400 -388.91585 -388.91585 0.3196143 0.31617365 0.081379783 0.56128946 -388.91585 0 518500 -388.91585 -388.91585 -0.0032116124 -0.015269779 0.03876555 -0.033130608 -388.91585 0 518600 -388.91585 -388.91585 -0.00049724824 -0.00052145705 -0.00057943076 -0.00039085692 -388.91585 0 518626 -388.91585 -388.91585 -0.00012806318 0.0011585638 -0.00045434569 -0.0010884076 -388.91585 0 Loop time of 0.478938 on 1 procs for 580 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 = -388.915404822 -388.915853496 -388.915853496 Force two-norm initial, final = 0.341894 2.01708e-06 Force max component initial, final = 0.337392 1.39691e-06 Final line search alpha, max atom move = 1 1.39691e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39693 | 0.39693 | 0.39693 | 0.0 | 82.88 Neigh | 0.018421 | 0.018421 | 0.018421 | 0.0 | 3.85 Comm | 0.015579 | 0.015579 | 0.015579 | 0.0 | 3.25 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04732 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 518626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518626 -388.91852 -388.91852 158.17774 120.67003 37.35364 316.50955 -388.91852 0 518700 -388.9191 -388.9191 3.2638741 -3.7578326 14.125539 -0.57608395 -388.9191 0 518800 -388.91911 -388.91911 0.44897394 0.045503275 1.190828 0.11059056 -388.91911 0 518900 -388.91911 -388.91911 0.26013714 0.83740267 -0.82123353 0.76424229 -388.91911 0 519000 -388.91911 -388.91911 -0.013767428 -0.10111459 0.0022067328 0.057605576 -388.91911 0 519100 -388.91911 -388.91911 9.7130146e-05 0.016240601 0.00062893293 -0.016578143 -388.91911 0 519200 -388.91911 -388.91911 0.0024398609 0.0015709483 0.0036062243 0.0021424102 -388.91911 0 519300 -388.91911 -388.91911 1.4453921e-05 6.3992716e-05 -3.8625851e-05 1.79949e-05 -388.91911 0 519400 -388.91911 -388.91911 -8.6632604e-09 5.8782689e-07 -4.8801972e-07 -1.2579695e-07 -388.91911 0 519500 -388.91911 -388.91911 -3.1303234e-08 -4.3055712e-08 -2.7048536e-08 -2.3805454e-08 -388.91911 0 519600 -388.91911 -388.91911 -3.6105137e-10 1.953808e-08 2.5329734e-10 -2.0874531e-08 -388.91911 0 519622 -388.91911 -388.91911 3.0126016e-09 2.5907132e-09 1.7466148e-09 4.700477e-09 -388.91911 0 Loop time of 0.777194 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.91852479 -388.919114833 -388.919114833 Force two-norm initial, final = 0.412748 8.01826e-12 Force max component initial, final = 0.381615 5.66696e-12 Final line search alpha, max atom move = 1 5.66696e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65149 | 0.65149 | 0.65149 | 0.0 | 83.83 Neigh | 0.024379 | 0.024379 | 0.024379 | 0.0 | 3.14 Comm | 0.025834 | 0.025834 | 0.025834 | 0.0 | 3.32 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.12 Other | | 0.07434 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 519622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519622 -388.9366 -388.9366 149.53306 116.4197 61.726015 270.45347 -388.9366 0 519700 -388.93698 -388.93698 -9.1457823 -3.5018438 -17.747357 -6.1881461 -388.93698 0 519800 -388.93699 -388.93699 -1.329982 -1.1829444 -1.4006354 -1.4063663 -388.93699 0 519900 -388.93699 -388.93699 -0.006168731 -0.044826359 0.017409491 0.0089106753 -388.93699 0 520000 -388.93699 -388.93699 -1.2515975e-06 -5.1347306e-06 -2.1633092e-06 3.5432474e-06 -388.93699 0 520100 -388.93699 -388.93699 6.8069947e-08 1.5823403e-07 -3.9785884e-08 8.5761698e-08 -388.93699 0 520200 -388.93699 -388.93699 -6.9335682e-11 3.8289961e-10 -2.0593191e-11 -5.7031346e-10 -388.93699 0 520227 -388.93699 -388.93699 2.0447545e-09 2.2585647e-09 2.5966403e-09 1.2790586e-09 -388.93699 0 Loop time of 0.505071 on 1 procs for 605 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.936596998 -388.93699257 -388.93699257 Force two-norm initial, final = 0.364048 4.57992e-12 Force max component initial, final = 0.326168 3.13255e-12 Final line search alpha, max atom move = 1 3.13255e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42486 | 0.42486 | 0.42486 | 0.0 | 84.12 Neigh | 0.012273 | 0.012273 | 0.012273 | 0.0 | 2.43 Comm | 0.016834 | 0.016834 | 0.016834 | 0.0 | 3.33 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.13 Other | | 0.05034 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 32 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 : 520227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520227 -388.96632 -388.96632 55.258624 -31.56623 79.781682 117.56042 -388.96632 0 520300 -388.96646 -388.96646 -0.74559247 -1.7690993 -0.46746463 -0.00021343057 -388.96646 0 520400 -388.96646 -388.96646 -0.5313471 -1.0150481 0.1852422 -0.76423536 -388.96646 0 520500 -388.96646 -388.96646 -0.18853961 0.1691293 -0.57622016 -0.15852796 -388.96646 0 520600 -388.96646 -388.96646 -0.037246642 -0.12376857 0.081941681 -0.06991304 -388.96646 0 520700 -388.96646 -388.96646 -0.0072454497 -0.01155631 0.015628358 -0.025808397 -388.96646 0 520800 -388.96646 -388.96646 -1.3403036e-05 -2.3188414e-05 6.8821217e-05 -8.584191e-05 -388.96646 0 520900 -388.96646 -388.96646 -2.5712371e-07 -1.9723497e-07 -2.4676851e-07 -3.2736765e-07 -388.96646 0 520997 -388.96646 -388.96646 6.4149951e-09 -6.2801831e-09 3.4818638e-09 2.2043305e-08 -388.96646 0 Loop time of 0.630847 on 1 procs for 770 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966315383 -388.966462994 -388.966462994 Force two-norm initial, final = 0.180376 4.88858e-11 Force max component initial, final = 0.141811 2.65888e-11 Final line search alpha, max atom move = 1 2.65888e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53807 | 0.53807 | 0.53807 | 0.0 | 85.29 Neigh | 0.007128 | 0.007128 | 0.007128 | 0.0 | 1.13 Comm | 0.020713 | 0.020713 | 0.020713 | 0.0 | 3.28 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.13 Other | | 0.064 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520997 -389.00391 -389.00391 -23.176905 -142.79163 100.43787 -27.176948 -389.00391 0 521000 -389.00412 -389.00412 6.6851404 208.81028 -213.29275 24.53789 -389.00412 0 521100 -389.00436 -389.00436 4.1601446 3.8658151 3.4686147 5.1460039 -389.00436 0 521200 -389.00436 -389.00436 0.1794985 -0.45288171 0.58234855 0.40902866 -389.00436 0 521300 -389.00436 -389.00436 -0.060773486 0.14931369 -0.20064739 -0.13098676 -389.00436 0 521400 -389.00436 -389.00436 0.00022699088 0.0093793994 0.00012887993 -0.0088273066 -389.00436 0 521406 -389.00436 -389.00436 0.0080533857 0.014363734 0.0081080441 0.0016883787 -389.00436 0 Loop time of 0.342709 on 1 procs for 409 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003912401 -389.004364634 -389.004364634 Force two-norm initial, final = 0.226372 2.17736e-05 Force max component initial, final = 0.172259 1.73311e-05 Final line search alpha, max atom move = 1 1.73311e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2714 | 0.2714 | 0.2714 | 0.0 | 79.19 Neigh | 0.027357 | 0.027357 | 0.027357 | 0.0 | 7.98 Comm | 0.012121 | 0.012121 | 0.012121 | 0.0 | 3.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.11 Other | | 0.03134 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 521406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521406 -389.04818 -389.04818 -71.94157 -173.60611 108.25373 -150.47233 -389.04818 0 521500 -389.0493 -389.0493 -0.090128162 2.3512609 0.49646393 -3.1181093 -389.0493 0 521600 -389.04931 -389.04931 0.13300345 1.5245789 -0.78051709 -0.34505141 -389.04931 0 521700 -389.04931 -389.04931 -0.014116623 -0.69290397 0.40794543 0.24260867 -389.04931 0 521800 -389.04931 -389.04931 -0.20497494 0.35820042 -0.24566341 -0.72746184 -389.04931 0 521900 -389.04931 -389.04931 -0.0042176665 -0.0045945422 -0.0067604079 -0.0012980493 -389.04931 0 522000 -389.04931 -389.04931 -0.00025955271 -0.00029677744 -0.00022970256 -0.00025217814 -389.04931 0 522100 -389.04931 -389.04931 -3.7817701e-08 -7.0571529e-09 -2.4667868e-08 -8.1728083e-08 -389.04931 0 522200 -389.04931 -389.04931 -4.3326909e-08 -5.1182725e-08 -2.906577e-08 -4.9732231e-08 -389.04931 0 522300 -389.04931 -389.04931 -1.1516248e-08 -8.9305311e-09 -1.3090013e-08 -1.2528199e-08 -389.04931 0 522363 -389.04931 -389.04931 -7.6628041e-10 -1.1334224e-09 -6.1708762e-10 -5.483312e-10 -389.04931 0 Loop time of 0.675096 on 1 procs for 957 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048180414 -389.049307017 -389.049307017 Force two-norm initial, final = 0.325496 2.0411e-12 Force max component initial, final = 0.209418 1.36738e-12 Final line search alpha, max atom move = 1 1.36738e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58348 | 0.58348 | 0.58348 | 0.0 | 86.43 Neigh | 0.0038736 | 0.0038736 | 0.0038736 | 0.0 | 0.57 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 3.24 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06489 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 522363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522363 -389.0991 -389.0991 -98.468871 -150.08634 99.608372 -244.92865 -389.0991 0 522400 -389.10096 -389.10096 -3.5067121 -2.8318341 -4.104566 -3.5837362 -389.10096 0 522500 -389.10103 -389.10103 -0.21541778 0.4170118 -0.34710108 -0.71616406 -389.10103 0 522600 -389.10103 -389.10103 0.10803541 -0.10741707 0.21280998 0.21871331 -389.10103 0 522700 -389.10103 -389.10103 0.001192815 -0.012419248 0.009545258 0.0064524353 -389.10103 0 522800 -389.10103 -389.10103 1.0554765e-07 3.7808954e-07 -1.8451057e-07 1.2306398e-07 -389.10103 0 522900 -389.10103 -389.10103 3.7452909e-09 -1.5877387e-09 4.8119757e-09 8.0116358e-09 -389.10103 0 522934 -389.10103 -389.10103 -2.2667624e-09 1.7667934e-09 -1.3933848e-08 5.3667674e-09 -389.10103 0 Loop time of 0.451394 on 1 procs for 571 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099101317 -389.101025997 -389.101025997 Force two-norm initial, final = 0.391725 2.062e-11 Force max component initial, final = 0.295407 1.67972e-11 Final line search alpha, max atom move = 1 1.67972e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3733 | 0.3733 | 0.3733 | 0.0 | 82.70 Neigh | 0.019529 | 0.019529 | 0.019529 | 0.0 | 4.33 Comm | 0.015203 | 0.015203 | 0.015203 | 0.0 | 3.37 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.04273 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 522934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522934 -389.15584 -389.15584 -105.66319 -97.278774 78.167833 -297.87863 -389.15584 0 523000 -389.15807 -389.15807 -8.9752535 -11.269136 -13.7524 -1.9042243 -389.15807 0 523100 -389.1581 -389.1581 -2.9572005 -3.9477933 -2.5255425 -2.3982656 -389.1581 0 523200 -389.1581 -389.1581 -1.1614291 -0.7788743 -0.6861715 -2.0192416 -389.1581 0 523300 -389.1581 -389.1581 0.32630819 3.0562188 -0.59728614 -1.480008 -389.1581 0 523400 -389.1581 -389.1581 -0.018123742 -0.019600521 -0.01455372 -0.020216984 -389.1581 0 523457 -389.1581 -389.1581 -0.0039687839 -0.021224414 -0.0050363912 0.014354454 -389.1581 0 Loop time of 0.390068 on 1 procs for 523 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 = -389.155840858 -389.158100516 -389.158100516 Force two-norm initial, final = 0.416426 3.17708e-05 Force max component initial, final = 0.359197 2.5591e-05 Final line search alpha, max atom move = 1 2.5591e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32422 | 0.32422 | 0.32422 | 0.0 | 83.12 Neigh | 0.015992 | 0.015992 | 0.015992 | 0.0 | 4.10 Comm | 0.01311 | 0.01311 | 0.01311 | 0.0 | 3.36 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.11 Other | | 0.03621 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523457 -389.21403 -389.21403 -111.20516 -50.667762 46.594611 -329.54232 -389.21403 0 523500 -389.21615 -389.21615 -31.658551 -32.589504 -1.6199453 -60.766204 -389.21615 0 523600 -389.21621 -389.21621 0.10866993 -0.29924381 -0.015835525 0.64108913 -389.21621 0 523700 -389.21621 -389.21621 -0.73254083 -0.69851813 -0.35637286 -1.1427315 -389.21621 0 523800 -389.21621 -389.21621 -0.19368394 0.29156049 -0.25422851 -0.61838381 -389.21621 0 523900 -389.21621 -389.21621 0.00057404506 0.016996632 -0.0133059 -0.001968597 -389.21621 0 524000 -389.21621 -389.21621 0.00014011966 0.00016582987 0.0001165587 0.0001379704 -389.21621 0 524100 -389.21621 -389.21621 -3.6022489e-08 1.2770388e-08 8.8480335e-08 -2.0931819e-07 -389.21621 0 524129 -389.21621 -389.21621 3.1315406e-09 6.1951729e-09 1.7126482e-08 -1.3927033e-08 -389.21621 0 Loop time of 0.528564 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214033967 -389.216209851 -389.216209851 Force two-norm initial, final = 0.429063 1.12467e-10 Force max component initial, final = 0.397299 2.39332e-11 Final line search alpha, max atom move = 1 2.39332e-11 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43617 | 0.43617 | 0.43617 | 0.0 | 82.52 Neigh | 0.022785 | 0.022785 | 0.022785 | 0.0 | 4.31 Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 3.27 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.12 Other | | 0.05153 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524129 -389.26834 -389.26834 -106.96191 10.713992 23.331939 -354.93165 -389.26834 0 524200 -389.27024 -389.27024 1.8289834 -1.1356916 -4.9867684 11.60941 -389.27024 0 524300 -389.2703 -389.2703 -3.155562 0.24053544 0.13674896 -9.8439703 -389.2703 0 524400 -389.2703 -389.2703 0.20874465 -0.4357373 0.0087541203 1.0532171 -389.2703 0 524500 -389.2703 -389.2703 0.11881002 0.17201181 0.015278822 0.16913943 -389.2703 0 524600 -389.2703 -389.2703 0.013624715 -0.055090952 0.011351575 0.084613523 -389.2703 0 524700 -389.2703 -389.2703 0.00034789814 -0.00035771981 0.0021129675 -0.0007115533 -389.2703 0 524800 -389.2703 -389.2703 6.3272152e-05 -7.7819964e-05 0.00032746706 -5.9830636e-05 -389.2703 0 524900 -389.2703 -389.2703 1.4063121e-06 1.5311911e-06 1.1853791e-06 1.502366e-06 -389.2703 0 525000 -389.2703 -389.2703 -2.506538e-08 -2.8415311e-08 -2.4469144e-08 -2.2311686e-08 -389.2703 0 525005 -389.2703 -389.2703 1.8988339e-08 1.8166433e-08 3.4381632e-08 4.4169516e-09 -389.2703 0 Loop time of 0.74943 on 1 procs for 876 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268338687 -389.270300961 -389.270300961 Force two-norm initial, final = 0.446064 5.06692e-11 Force max component initial, final = 0.427823 4.14285e-11 Final line search alpha, max atom move = 1 4.14285e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56992 | 0.56992 | 0.56992 | 0.0 | 76.05 Neigh | 0.085451 | 0.085451 | 0.085451 | 0.0 | 11.40 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 3.53 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.11 Other | | 0.06663 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 224 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 : 525005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525005 -389.31315 -389.31315 -62.529097 96.205816 29.581378 -313.37449 -389.31315 0 525100 -389.3143 -389.3143 -1.5506131 -3.2238364 -1.0278072 -0.40019575 -389.3143 0 525200 -389.31431 -389.31431 -3.5699487 -3.1447616 -2.6941956 -4.8708889 -389.31431 0 525300 -389.31431 -389.31431 -0.53054058 -0.80446763 0.26300761 -1.0501617 -389.31431 0 525400 -389.31431 -389.31431 0.078700005 0.018924353 0.069163784 0.14801188 -389.31431 0 525500 -389.31431 -389.31431 8.4892901e-06 -0.0044867102 0.0033113068 0.0012008713 -389.31431 0 525600 -389.31431 -389.31431 -0.00065629756 -0.00072402104 -0.00056017653 -0.0006846951 -389.31431 0 525700 -389.31431 -389.31431 -4.0203752e-06 -4.7778913e-06 -2.9282314e-06 -4.3550028e-06 -389.31431 0 525800 -389.31431 -389.31431 -1.1991258e-08 -1.1427087e-08 -1.2875141e-08 -1.1671548e-08 -389.31431 0 525801 -389.31431 -389.31431 2.9282999e-09 -5.8969868e-09 -1.4527534e-08 2.9209421e-08 -389.31431 0 Loop time of 0.585623 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 = -389.313147997 -389.314311017 -389.314311017 Force two-norm initial, final = 0.405496 4.02118e-11 Force max component initial, final = 0.377659 3.52136e-11 Final line search alpha, max atom move = 1 3.52136e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48891 | 0.48891 | 0.48891 | 0.0 | 83.48 Neigh | 0.021932 | 0.021932 | 0.021932 | 0.0 | 3.75 Comm | 0.018763 | 0.018763 | 0.018763 | 0.0 | 3.20 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.12 Other | | 0.0552 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525801 -389.34139 -389.34139 -33.749794 117.87934 23.366282 -242.495 -389.34139 0 525900 -389.34187 -389.34187 0.31308414 0.40979922 0.14181644 0.38763676 -389.34187 0 526000 -389.34187 -389.34187 0.18082944 0.12287244 0.21083372 0.20878216 -389.34187 0 526100 -389.34187 -389.34187 0.0022146253 0.0096749196 -0.013724684 0.01069364 -389.34187 0 526200 -389.34187 -389.34187 9.0836551e-07 -2.5719594e-06 -1.6682003e-06 6.9652562e-06 -389.34187 0 526300 -389.34187 -389.34187 -2.5632042e-10 -7.840161e-09 -3.9960169e-09 1.1067217e-08 -389.34187 0 526361 -389.34187 -389.34187 7.4645364e-09 1.4245918e-08 1.1372192e-08 -3.2245002e-09 -389.34187 0 Loop time of 0.428089 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 = -389.341390441 -389.341874781 -389.341874781 Force two-norm initial, final = 0.328753 2.28174e-11 Force max component initial, final = 0.292206 1.7161e-11 Final line search alpha, max atom move = 1 1.7161e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34954 | 0.34954 | 0.34954 | 0.0 | 81.65 Neigh | 0.023466 | 0.023466 | 0.023466 | 0.0 | 5.48 Comm | 0.014114 | 0.014114 | 0.014114 | 0.0 | 3.30 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04033 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526361 -389.35007 -389.35007 -46.964361 63.000073 -5.3823316 -198.51082 -389.35007 0 526400 -389.35027 -389.35027 8.2839352 8.2004894 8.3136987 8.3376176 -389.35027 0 526500 -389.35029 -389.35029 0.034652795 0.0074196199 0.078296874 0.01824189 -389.35029 0 526600 -389.35029 -389.35029 0.16075204 0.14443619 0.16690532 0.17091461 -389.35029 0 526700 -389.35029 -389.35029 0.0072928134 0.0036961926 0.011137707 0.0070445403 -389.35029 0 526800 -389.35029 -389.35029 7.9546579e-05 9.121472e-05 7.3697644e-05 7.3727373e-05 -389.35029 0 526900 -389.35029 -389.35029 4.2269547e-08 3.9541799e-08 4.3027386e-08 4.4239457e-08 -389.35029 0 527000 -389.35029 -389.35029 -1.5525601e-08 2.0740162e-09 -2.9115787e-08 -1.9535033e-08 -389.35029 0 527100 -389.35029 -389.35029 -1.304645e-08 1.7750891e-08 -6.2863068e-08 5.9728279e-09 -389.35029 0 527200 -389.35029 -389.35029 3.9460968e-09 4.5825418e-09 3.6234008e-09 3.6323478e-09 -389.35029 0 527206 -389.35029 -389.35029 4.6379491e-10 4.5147234e-11 6.6988926e-10 6.7634822e-10 -389.35029 0 Loop time of 0.684307 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35006845 -389.350290674 -389.350290674 Force two-norm initial, final = 0.252002 1.69858e-12 Force max component initial, final = 0.239189 8.15112e-13 Final line search alpha, max atom move = 1 8.15112e-13 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57937 | 0.57937 | 0.57937 | 0.0 | 84.66 Neigh | 0.011577 | 0.011577 | 0.011577 | 0.0 | 1.69 Comm | 0.021991 | 0.021991 | 0.021991 | 0.0 | 3.21 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.07035 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527206 -389.3383 -389.3383 -47.471293 7.8506605 -32.959189 -117.30535 -389.3383 0 527300 -389.33843 -389.33843 0.96355803 4.307157 -1.1374468 -0.27903612 -389.33843 0 527400 -389.33844 -389.33844 0.45346305 1.3126722 0.54221194 -0.49449495 -389.33844 0 527500 -389.33844 -389.33844 0.15293983 0.16048961 0.13865265 0.15967724 -389.33844 0 527600 -389.33844 -389.33844 0.053904797 0.091788527 -0.021114779 0.091040642 -389.33844 0 527700 -389.33844 -389.33844 7.2194049e-05 4.7560257e-05 0.00012054433 4.8477555e-05 -389.33844 0 527800 -389.33844 -389.33844 1.5589288e-06 7.8170471e-06 -2.4784804e-06 -6.6178041e-07 -389.33844 0 527900 -389.33844 -389.33844 -1.5574926e-07 1.334873e-07 -6.1340193e-07 1.2666861e-08 -389.33844 0 528000 -389.33844 -389.33844 3.9344006e-09 -3.3004263e-09 1.0027054e-09 1.4100923e-08 -389.33844 0 528039 -389.33844 -389.33844 -1.2694206e-08 -1.5880915e-08 -9.2388579e-09 -1.2962845e-08 -389.33844 0 Loop time of 0.633811 on 1 procs for 833 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 = -389.338299995 -389.33843879 -389.33843879 Force two-norm initial, final = 0.152682 3.51416e-11 Force max component initial, final = 0.141333 1.91314e-11 Final line search alpha, max atom move = 1 1.91314e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54126 | 0.54126 | 0.54126 | 0.0 | 85.40 Neigh | 0.0084703 | 0.0084703 | 0.0084703 | 0.0 | 1.34 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 3.15 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.03 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.12 Other | | 0.0632 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528039 -389.30466 -389.30466 -23.144367 -40.608602 -51.960713 23.136214 -389.30466 0 528100 -389.30516 -389.30516 0.23554914 -0.20159056 0.97152489 -0.063286903 -389.30516 0 528200 -389.30516 -389.30516 0.0057923082 0.035313713 -0.0095032951 -0.008433493 -389.30516 0 528300 -389.30516 -389.30516 0.03352083 0.019854609 0.057391958 0.023315924 -389.30516 0 528400 -389.30516 -389.30516 7.9770093e-05 0.00088730022 -0.00061309717 -3.4892763e-05 -389.30516 0 528500 -389.30516 -389.30516 3.35047e-07 3.1797081e-07 3.5568829e-07 3.3148191e-07 -389.30516 0 528544 -389.30516 -389.30516 -1.1286254e-09 -2.1523797e-09 2.2201198e-09 -3.4536164e-09 -389.30516 0 Loop time of 0.387414 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304657113 -389.305160193 -389.305160193 Force two-norm initial, final = 0.124528 1.31874e-11 Force max component initial, final = 0.0626002 4.16049e-12 Final line search alpha, max atom move = 1 4.16049e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32877 | 0.32877 | 0.32877 | 0.0 | 84.86 Neigh | 0.0063906 | 0.0063906 | 0.0063906 | 0.0 | 1.65 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 3.31 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.03 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.12 Other | | 0.03886 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 528544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528544 -389.25008 -389.25008 -9.5420772 -94.681689 -70.511939 136.5674 -389.25008 0 528600 -389.25122 -389.25122 2.0247285 -1.0685807 5.2020821 1.9406842 -389.25122 0 528700 -389.25122 -389.25122 0.21931509 -0.064329546 0.46178573 0.26048907 -389.25122 0 528800 -389.25122 -389.25122 0.03382304 0.046774703 0.022969129 0.03172529 -389.25122 0 528900 -389.25122 -389.25122 0.00022869338 0.0004899702 0.00019386159 2.2483429e-06 -389.25122 0 529000 -389.25122 -389.25122 -1.699866e-05 5.5312536e-05 -6.6897991e-05 -3.9410525e-05 -389.25122 0 529100 -389.25122 -389.25122 -3.983369e-08 3.4252273e-07 1.0007189e-06 -1.4627427e-06 -389.25122 0 529200 -389.25122 -389.25122 -1.7699977e-09 -4.4333113e-09 1.8967827e-09 -2.7734645e-09 -389.25122 0 529254 -389.25122 -389.25122 -1.8648187e-09 -4.5030171e-09 3.5999785e-09 -4.6914173e-09 -389.25122 0 Loop time of 0.51886 on 1 procs for 710 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 = -389.25008496 -389.251221878 -389.251221878 Force two-norm initial, final = 0.255208 9.40492e-12 Force max component initial, final = 0.164526 5.65081e-12 Final line search alpha, max atom move = 1 5.65081e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44222 | 0.44222 | 0.44222 | 0.0 | 85.23 Neigh | 0.0086918 | 0.0086918 | 0.0086918 | 0.0 | 1.68 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 3.18 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.13 Other | | 0.05069 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529254 -389.17812 -389.17812 3.9290911 -132.4345 -83.009852 227.23162 -389.17812 0 529300 -389.18002 -389.18002 5.1041641 0.2456142 9.3470461 5.719832 -389.18002 0 529400 -389.18004 -389.18004 0.0049782467 0.0087059171 0.018913235 -0.012684412 -389.18004 0 529500 -389.18004 -389.18004 0.0030786245 0.003223476 0.0034588114 0.002553586 -389.18004 0 529600 -389.18004 -389.18004 -1.6182422e-05 7.3139078e-05 -0.00030796921 0.00018628287 -389.18004 0 529672 -389.18004 -389.18004 5.434286e-06 7.8060799e-06 7.6397488e-06 8.5702923e-07 -389.18004 0 Loop time of 0.342528 on 1 procs for 418 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.178120347 -389.180037191 -389.180037191 Force two-norm initial, final = 0.373514 1.4314e-08 Force max component initial, final = 0.273748 9.40612e-09 Final line search alpha, max atom move = 1 9.40612e-09 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28239 | 0.28239 | 0.28239 | 0.0 | 82.44 Neigh | 0.013604 | 0.013604 | 0.013604 | 0.0 | 3.97 Comm | 0.011354 | 0.011354 | 0.011354 | 0.0 | 3.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.12 Other | | 0.03471 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529672 -389.09449 -389.09449 23.817558 -144.0565 -78.300613 293.80978 -389.09449 0 529700 -389.09716 -389.09716 1.3810221 -3.2424539 3.6870283 3.698492 -389.09716 0 529800 -389.09721 -389.09721 -0.96320258 -1.0493445 -0.99499694 -0.8452663 -389.09721 0 529900 -389.09721 -389.09721 0.084418038 0.11630428 0.19394533 -0.056995494 -389.09721 0 530000 -389.09721 -389.09721 0.0090583997 0.042514005 0.023087317 -0.038426122 -389.09721 0 530100 -389.09721 -389.09721 0.00016920432 0.00017049424 0.00017369538 0.00016342335 -389.09721 0 530200 -389.09721 -389.09721 -4.091882e-06 -4.4047172e-06 -5.0973969e-06 -2.7735319e-06 -389.09721 0 530300 -389.09721 -389.09721 4.7187191e-09 1.2587011e-08 -9.7572282e-10 2.5448694e-09 -389.09721 0 530400 -389.09721 -389.09721 -2.8012533e-09 3.7974974e-10 -8.8082523e-09 2.474267e-11 -389.09721 0 530415 -389.09721 -389.09721 5.2657271e-10 -7.9119238e-10 9.6050631e-10 1.4104042e-09 -389.09721 0 Loop time of 0.613232 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094494779 -389.097207567 -389.097207567 Force two-norm initial, final = 0.45195 2.54936e-12 Force max component initial, final = 0.353958 1.69868e-12 Final line search alpha, max atom move = 1 1.69868e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51447 | 0.51447 | 0.51447 | 0.0 | 83.89 Neigh | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.82 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 3.17 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.03 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.12 Other | | 0.0611 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 530415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530415 -389.05192 -389.05192 118.01638 35.770076 -11.788967 330.06804 -389.05192 0 530500 -389.053 -389.053 1.3012411 -0.24497158 3.1537309 0.99496401 -389.053 0 530600 -389.05301 -389.05301 1.6642023 1.8619306 1.5058802 1.6247962 -389.05301 0 530700 -389.05301 -389.05301 0.50462794 1.1509443 -0.04400152 0.406941 -389.05301 0 530800 -389.05301 -389.05301 0.039196778 0.089460014 -0.064860678 0.092990998 -389.05301 0 530900 -389.05301 -389.05301 0.052154381 -0.22715081 0.25405496 0.12955899 -389.05301 0 531000 -389.05301 -389.05301 -0.067739595 -0.037208231 -0.062628033 -0.10338252 -389.05301 0 531100 -389.05301 -389.05301 -0.092948478 -0.13022184 -0.14434887 -0.0042747236 -389.05301 0 531200 -389.05301 -389.05301 1.6123463e-05 -0.00046315225 0.0001178917 0.00039363093 -389.05301 0 531300 -389.05301 -389.05301 8.3842937e-07 8.2533361e-07 7.8867502e-07 9.0127947e-07 -389.05301 0 531311 -389.05301 -389.05301 1.0119109e-05 1.2454421e-05 9.744128e-06 8.1587788e-06 -389.05301 0 Loop time of 0.734867 on 1 procs for 896 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051924415 -389.053009457 -389.053009457 Force two-norm initial, final = 0.412639 2.15477e-08 Force max component initial, final = 0.39766 1.50083e-08 Final line search alpha, max atom move = 1 1.50083e-08 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61393 | 0.61393 | 0.61393 | 0.0 | 83.54 Neigh | 0.023387 | 0.023387 | 0.023387 | 0.0 | 3.18 Comm | 0.023615 | 0.023615 | 0.023615 | 0.0 | 3.21 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.12 Other | | 0.07284 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531311 -388.96001 -388.96001 107.77757 -68.537644 -39.057636 430.928 -388.96001 0 531400 -388.9644 -388.9644 -2.1554698 0.42330614 -4.8628468 -2.0268687 -388.9644 0 531500 -388.96441 -388.96441 -0.16944634 0.45675791 -0.82619636 -0.13890058 -388.96441 0 531600 -388.96441 -388.96441 -0.059765747 -0.13181658 -0.30953714 0.26205647 -388.96441 0 531700 -388.96441 -388.96441 0.030591733 -0.324826 0.52540413 -0.10880292 -388.96441 0 531800 -388.96441 -388.96441 -0.0082230413 -0.012437538 -0.0070492673 -0.0051823188 -388.96441 0 531900 -388.96441 -388.96441 -5.4013463e-06 -1.8354112e-05 -2.6971592e-06 4.8472323e-06 -388.96441 0 532000 -388.96441 -388.96441 2.6441423e-06 1.2659164e-06 2.9476875e-06 3.7188229e-06 -388.96441 0 532100 -388.96441 -388.96441 5.493969e-09 3.6268248e-08 1.7524931e-08 -3.7311272e-08 -388.96441 0 532172 -388.96441 -388.96441 1.4557116e-08 1.8407041e-10 6.7040687e-09 3.6783209e-08 -388.96441 0 Loop time of 0.708513 on 1 procs for 861 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.960009875 -388.96440677 -388.96440677 Force two-norm initial, final = 0.579178 4.58387e-11 Force max component initial, final = 0.519261 4.43137e-11 Final line search alpha, max atom move = 1 4.43137e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58389 | 0.58389 | 0.58389 | 0.0 | 82.41 Neigh | 0.032286 | 0.032286 | 0.032286 | 0.0 | 4.56 Comm | 0.022982 | 0.022982 | 0.022982 | 0.0 | 3.24 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.12 Other | | 0.06836 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532172 -388.88014 -388.88014 195.93899 83.512581 -11.843477 516.14787 -388.88014 0 532200 -388.88486 -388.88486 -110.29248 -71.079987 -123.16437 -136.63308 -388.88486 0 532300 -388.88515 -388.88515 -0.084156639 -0.11186188 1.7572534 -1.8978615 -388.88515 0 532400 -388.88516 -388.88516 2.2856674 3.7496748 2.5594477 0.54787979 -388.88516 0 532500 -388.88516 -388.88516 -0.10723418 -0.079794844 0.043206939 -0.28511463 -388.88516 0 532600 -388.88516 -388.88516 0.084319424 0.075841256 0.099671953 0.077445062 -388.88516 0 532653 -388.88516 -388.88516 -0.016698425 0.00016872706 -0.021444573 -0.028819428 -388.88516 0 Loop time of 0.382177 on 1 procs for 481 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 = -388.880137078 -388.885159505 -388.885159505 Force two-norm initial, final = 0.673123 4.34056e-05 Force max component initial, final = 0.622098 3.47307e-05 Final line search alpha, max atom move = 1 3.47307e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29833 | 0.29833 | 0.29833 | 0.0 | 78.06 Neigh | 0.036916 | 0.036916 | 0.036916 | 0.0 | 9.66 Comm | 0.012975 | 0.012975 | 0.012975 | 0.0 | 3.39 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.11 Other | | 0.03343 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 95 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532653 -388.81547 -388.81547 244.7372 234.5565 -23.153995 522.80909 -388.81547 0 532700 -388.81994 -388.81994 -0.33770175 -6.5803958 5.6052242 -0.037933614 -388.81994 0 532800 -388.82022 -388.82022 0.24527549 -0.086000091 0.30050791 0.52131864 -388.82022 0 532900 -388.82022 -388.82022 0.27584797 0.33283443 0.40860478 0.086104686 -388.82022 0 533000 -388.82022 -388.82022 0.26285846 0.60499415 0.35569894 -0.1721177 -388.82022 0 533100 -388.82022 -388.82022 0.21240287 0.43022234 0.0065710757 0.20041518 -388.82022 0 533200 -388.82022 -388.82022 0.068919939 0.34873896 0.022812254 -0.1647914 -388.82022 0 533300 -388.82022 -388.82022 0.16880635 0.16727163 -0.10980916 0.44895658 -388.82022 0 533400 -388.82022 -388.82022 -0.0071717363 -0.0044394749 -0.010363793 -0.0067119406 -388.82022 0 533500 -388.82022 -388.82022 1.3789423e-05 0.00035542656 0.0004132807 -0.000727339 -388.82022 0 533600 -388.82022 -388.82022 -1.0714368e-08 2.3653397e-08 -1.1617571e-07 6.0379208e-08 -388.82022 0 533700 -388.82022 -388.82022 -1.2705419e-09 -1.1442853e-08 1.3649871e-08 -6.0186442e-09 -388.82022 0 533800 -388.82022 -388.82022 1.2521302e-09 2.8195996e-09 3.6572334e-09 -2.7204423e-09 -388.82022 0 533860 -388.82022 -388.82022 3.4022459e-09 4.4809938e-09 2.2598616e-09 3.4658824e-09 -388.82022 0 Loop time of 0.884012 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.815474902 -388.820220018 -388.820220018 Force two-norm initial, final = 0.722691 7.83718e-12 Force max component initial, final = 0.630394 5.405e-12 Final line search alpha, max atom move = 1 5.405e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74733 | 0.74733 | 0.74733 | 0.0 | 84.54 Neigh | 0.02464 | 0.02464 | 0.02464 | 0.0 | 2.79 Comm | 0.027747 | 0.027747 | 0.027747 | 0.0 | 3.14 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.03 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.11 Other | | 0.0831 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533860 -388.76581 -388.76581 211.87501 252.50341 -53.639717 436.76133 -388.76581 0 533900 -388.76902 -388.76902 -1.2769869 1.2795362 0.62496661 -5.7354635 -388.76902 0 534000 -388.76927 -388.76927 -0.84986616 -1.6991918 -1.6230856 0.77267894 -388.76927 0 534100 -388.76927 -388.76927 -0.041194896 -1.085032 0.73032124 0.2311261 -388.76927 0 534200 -388.76927 -388.76927 0.91736529 0.75506657 0.94256899 1.0544603 -388.76927 0 534300 -388.76927 -388.76927 0.073770053 0.069122732 0.048731059 0.10345637 -388.76927 0 534400 -388.76927 -388.76927 0.0025108641 0.0040329383 -0.0029998325 0.0064994865 -388.76927 0 534457 -388.76927 -388.76927 -6.4062215e-05 -0.00048482591 0.00019893651 9.3702753e-05 -388.76927 0 Loop time of 0.46674 on 1 procs for 597 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 = -388.765811636 -388.769274075 -388.769274075 Force two-norm initial, final = 0.633734 7.02201e-07 Force max component initial, final = 0.526927 5.85087e-07 Final line search alpha, max atom move = 1 5.85087e-07 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37665 | 0.37665 | 0.37665 | 0.0 | 80.70 Neigh | 0.031504 | 0.031504 | 0.031504 | 0.0 | 6.75 Comm | 0.015461 | 0.015461 | 0.015461 | 0.0 | 3.31 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.11 Other | | 0.04252 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 86 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 : 534457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534457 -388.72728 -388.72728 129.07983 150.63742 -84.026324 320.62839 -388.72728 0 534500 -388.72916 -388.72916 -7.9908529 -37.470136 -18.310004 31.807581 -388.72916 0 534600 -388.7293 -388.7293 -0.046248789 0.19594911 0.058490155 -0.39318564 -388.7293 0 534700 -388.7293 -388.7293 -0.49390183 -1.1322607 -0.36962184 0.020177014 -388.7293 0 534800 -388.7293 -388.7293 -0.18168375 -0.11187738 -0.51166974 0.078495863 -388.7293 0 534900 -388.7293 -388.7293 0.29457566 0.29726691 0.27998059 0.30647947 -388.7293 0 535000 -388.7293 -388.7293 0.020554663 -0.06776839 0.13506566 -0.0056332847 -388.7293 0 535100 -388.7293 -388.7293 0.0015499975 -0.0037864001 -0.0049675026 0.013403895 -388.7293 0 535200 -388.7293 -388.7293 0.00024213699 0.005093144 -0.0035264595 -0.00084027353 -388.7293 0 535300 -388.7293 -388.7293 1.9394728e-07 -1.8967593e-07 2.3413226e-07 5.373855e-07 -388.7293 0 535400 -388.7293 -388.7293 2.640634e-08 2.7544051e-08 3.8990304e-08 1.2684666e-08 -388.7293 0 535456 -388.7293 -388.7293 2.6567413e-09 1.0286358e-08 -1.6129299e-09 -7.0320394e-10 -388.7293 0 Loop time of 0.740437 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.727278578 -388.729302989 -388.729302989 Force two-norm initial, final = 0.453321 1.27464e-11 Force max component initial, final = 0.387022 1.24197e-11 Final line search alpha, max atom move = 1 1.24197e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61702 | 0.61702 | 0.61702 | 0.0 | 83.33 Neigh | 0.029428 | 0.029428 | 0.029428 | 0.0 | 3.97 Comm | 0.023694 | 0.023694 | 0.023694 | 0.0 | 3.20 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.12 Other | | 0.06923 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 72 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535456 -388.69956 -388.69956 61.824331 43.003681 -84.399903 226.86921 -388.69956 0 535500 -388.70057 -388.70057 -2.4283563 -5.3943659 1.9437861 -3.8344892 -388.70057 0 535600 -388.70066 -388.70066 0.1384194 -0.33985667 0.54618527 0.20892959 -388.70066 0 535700 -388.70066 -388.70066 0.18309667 0.21842857 0.19549218 0.13536926 -388.70066 0 535800 -388.70066 -388.70066 0.0012066714 -0.001645473 -0.0042916264 0.0095571134 -388.70066 0 535900 -388.70066 -388.70066 3.4159826e-05 0.00013775469 -5.7327368e-06 -2.9542474e-05 -388.70066 0 536000 -388.70066 -388.70066 4.02238e-08 -1.1668119e-08 2.7515989e-08 1.0482353e-07 -388.70066 0 536081 -388.70066 -388.70066 5.3610878e-09 -6.360584e-09 7.5952995e-09 1.4848548e-08 -388.70066 0 Loop time of 0.46811 on 1 procs for 625 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.699559905 -388.700661418 -388.700661418 Force two-norm initial, final = 0.305402 2.72337e-11 Force max component initial, final = 0.273962 1.79277e-11 Final line search alpha, max atom move = 1 1.79277e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39367 | 0.39367 | 0.39367 | 0.0 | 84.10 Neigh | 0.014846 | 0.014846 | 0.014846 | 0.0 | 3.17 Comm | 0.0148 | 0.0148 | 0.0148 | 0.0 | 3.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.04414 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536081 -388.68718 -388.68718 55.644295 38.494717 -44.267757 172.70592 -388.68718 0 536100 -388.68767 -388.68767 -15.122573 27.426534 -34.419345 -38.37491 -388.68767 0 536200 -388.68781 -388.68781 -0.26518159 -0.64284891 0.32244701 -0.47514287 -388.68781 0 536300 -388.68781 -388.68781 -0.2277262 0.39094826 -0.20507793 -0.86904895 -388.68781 0 536400 -388.68781 -388.68781 -0.15351976 0.031099773 -0.4444578 -0.047201267 -388.68781 0 536500 -388.68781 -388.68781 -0.0011263454 0.10166377 -0.1306097 0.025566895 -388.68781 0 536600 -388.68781 -388.68781 0.0038613454 0.018813953 -0.0062061154 -0.0010238014 -388.68781 0 536700 -388.68781 -388.68781 0.0042718073 0.0050739963 0.0035649642 0.0041764614 -388.68781 0 536800 -388.68781 -388.68781 -0.00015120832 -0.00019170422 -0.00013112221 -0.00013079854 -388.68781 0 536900 -388.68781 -388.68781 4.1275291e-09 5.5169259e-09 1.2336767e-08 -5.4711053e-09 -388.68781 0 536988 -388.68781 -388.68781 2.9473948e-08 5.1454415e-09 2.3413863e-08 5.986254e-08 -388.68781 0 Loop time of 0.705402 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.687183714 -388.687809213 -388.687809213 Force two-norm initial, final = 0.225354 7.9017e-11 Force max component initial, final = 0.208621 7.23042e-11 Final line search alpha, max atom move = 1 7.23042e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59712 | 0.59712 | 0.59712 | 0.0 | 84.65 Neigh | 0.015923 | 0.015923 | 0.015923 | 0.0 | 2.26 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 3.17 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.12 Other | | 0.06901 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536988 -388.69285 -388.69285 28.192691 39.308508 -7.4327575 52.702323 -388.69285 0 537000 -388.69287 -388.69287 -0.16157136 -1.785287 -2.8750024 4.1755754 -388.69287 0 537100 -388.69287 -388.69287 -2.9580702 -2.7400823 -2.2548262 -3.8793021 -388.69287 0 537200 -388.69288 -388.69288 -0.71997749 -0.38624394 -1.182146 -0.59154255 -388.69288 0 537300 -388.69288 -388.69288 -0.95114814 -0.41169557 -1.2111899 -1.230559 -388.69288 0 537400 -388.69288 -388.69288 0.088241128 -0.023192888 0.073463711 0.21445256 -388.69288 0 537500 -388.69288 -388.69288 -0.00012969126 -0.00011574801 -0.00010262356 -0.0001707022 -388.69288 0 537600 -388.69288 -388.69288 1.8218348e-07 2.5815554e-06 -1.2055659e-05 1.0020654e-05 -388.69288 0 537667 -388.69288 -388.69288 2.0015968e-08 -3.5671467e-07 1.3953327e-07 2.772293e-07 -388.69288 0 Loop time of 0.531901 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692853754 -388.692878148 -388.692878148 Force two-norm initial, final = 0.0801648 5.98154e-10 Force max component initial, final = 0.0636796 4.31027e-10 Final line search alpha, max atom move = 1 4.31027e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4551 | 0.4551 | 0.4551 | 0.0 | 85.56 Neigh | 0.0054312 | 0.0054312 | 0.0054312 | 0.0 | 1.02 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 3.25 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.13 Other | | 0.05326 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537667 -388.71388 -388.71388 -2.2341691 16.028998 26.662865 -49.39437 -388.71388 0 537700 -388.71408 -388.71408 -15.456505 -12.876025 -14.235949 -19.257541 -388.71408 0 537800 -388.7141 -388.7141 -0.27347922 0.1935324 0.38030066 -1.3942707 -388.7141 0 537900 -388.7141 -388.7141 -0.042517869 -0.017628651 0.053319872 -0.16324483 -388.7141 0 538000 -388.7141 -388.7141 0.033170994 0.068641107 0.035473009 -0.004601134 -388.7141 0 538100 -388.7141 -388.7141 -0.0004453436 -0.0027459947 0.001555077 -0.00014511301 -388.7141 0 538200 -388.7141 -388.7141 -5.1093923e-07 1.0205488e-06 -1.6572257e-06 -8.9614079e-07 -388.7141 0 538300 -388.7141 -388.7141 9.7288045e-09 2.7117364e-09 1.1830505e-08 1.4644173e-08 -388.7141 0 538387 -388.7141 -388.7141 2.6250152e-09 4.8862531e-10 1.1710652e-09 6.2153551e-09 -388.7141 0 Loop time of 0.632632 on 1 procs for 720 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 = -388.713876541 -388.714098331 -388.714098331 Force two-norm initial, final = 0.082702 8.03947e-12 Force max component initial, final = 0.0596867 7.51079e-12 Final line search alpha, max atom move = 1 7.51079e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52091 | 0.52091 | 0.52091 | 0.0 | 82.34 Neigh | 0.028614 | 0.028614 | 0.028614 | 0.0 | 4.52 Comm | 0.021865 | 0.021865 | 0.021865 | 0.0 | 3.46 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.11 Other | | 0.06037 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 61 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 : 538387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538387 -388.74581 -388.74581 -24.328917 -36.829938 61.421005 -97.577818 -388.74581 0 538400 -388.74627 -388.74627 -13.368122 -0.50242165 -41.435049 1.8331029 -388.74627 0 538500 -388.74634 -388.74634 3.6867523 4.7665849 1.4532155 4.8404566 -388.74634 0 538600 -388.74634 -388.74634 0.08903214 1.6251691 -0.20869335 -1.1493793 -388.74634 0 538700 -388.74634 -388.74634 -0.05855919 0.060432266 -0.87983043 0.6437206 -388.74634 0 538800 -388.74634 -388.74634 -0.0035482098 -0.0034275471 -0.033205701 0.025988618 -388.74634 0 538900 -388.74634 -388.74634 0.00046469365 0.0022840132 0.00046695891 -0.0013568911 -388.74634 0 539000 -388.74634 -388.74634 -0.00019835592 -0.00021452881 -0.00015149314 -0.00022904581 -388.74634 0 539100 -388.74634 -388.74634 1.2842269e-05 1.3833725e-05 1.3858311e-05 1.083477e-05 -388.74634 0 539200 -388.74634 -388.74634 -5.0870094e-08 -5.1604729e-08 -5.2917321e-08 -4.8088231e-08 -388.74634 0 539288 -388.74634 -388.74634 2.736654e-09 1.3121839e-09 1.5324809e-10 6.74453e-09 -388.74634 0 Loop time of 0.704077 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.745812496 -388.746340404 -388.746340404 Force two-norm initial, final = 0.161586 9.30951e-12 Force max component initial, final = 0.117901 8.14966e-12 Final line search alpha, max atom move = 1 8.14966e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5978 | 0.5978 | 0.5978 | 0.0 | 84.91 Neigh | 0.014116 | 0.014116 | 0.014116 | 0.0 | 2.00 Comm | 0.022876 | 0.022876 | 0.022876 | 0.0 | 3.25 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.12 Other | | 0.0683 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539288 -388.78297 -388.78297 -98.253261 -155.70179 66.27247 -205.33046 -388.78297 0 539300 -388.78395 -388.78395 -0.68626958 4.8016342 -31.189199 24.328756 -388.78395 0 539400 -388.78422 -388.78422 2.4084929 10.325701 6.0155027 -9.1157251 -388.78422 0 539500 -388.78423 -388.78423 0.24303755 0.87667128 1.099983 -1.2475416 -388.78423 0 539600 -388.78423 -388.78423 0.45168163 0.030448474 0.30599318 1.0186032 -388.78423 0 539700 -388.78423 -388.78423 0.025941755 0.024857388 0.023666093 0.029301783 -388.78423 0 539800 -388.78423 -388.78423 -1.8957932e-05 5.711697e-05 -3.4614995e-05 -7.9375769e-05 -388.78423 0 539821 -388.78423 -388.78423 4.4330993e-06 3.6981241e-07 2.4959808e-05 -1.2030322e-05 -388.78423 0 Loop time of 0.499933 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 = -388.782966688 -388.784229007 -388.784229007 Force two-norm initial, final = 0.336745 5.02655e-08 Force max component initial, final = 0.248066 3.01414e-08 Final line search alpha, max atom move = 1 3.01414e-08 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37745 | 0.37745 | 0.37745 | 0.0 | 75.50 Neigh | 0.059322 | 0.059322 | 0.059322 | 0.0 | 11.87 Comm | 0.018361 | 0.018361 | 0.018361 | 0.0 | 3.67 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.10 Other | | 0.04417 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 139 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 : 539821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539821 -388.82591 -388.82591 -187.94668 -236.48234 38.958295 -366.316 -388.82591 0 539900 -388.82864 -388.82864 7.5022413 10.281105 11.310234 0.91538515 -388.82864 0 540000 -388.82873 -388.82873 -0.62115982 -0.8728845 -0.60287515 -0.3877198 -388.82873 0 540100 -388.82873 -388.82873 -0.019359131 0.039223266 -0.074400302 -0.022900358 -388.82873 0 540200 -388.82873 -388.82873 0.00033587094 0.003013306 -0.00086668217 -0.001139011 -388.82873 0 540300 -388.82873 -388.82873 0.00027560107 -0.0010289753 0.0023669189 -0.00051114036 -388.82873 0 540400 -388.82873 -388.82873 3.4647767e-08 -2.0573182e-06 1.4129193e-06 7.483422e-07 -388.82873 0 540500 -388.82873 -388.82873 -8.9286925e-09 2.4013786e-07 -1.9758643e-07 -6.9337512e-08 -388.82873 0 540580 -388.82873 -388.82873 9.5384696e-10 1.881174e-09 -4.7841698e-10 1.4587838e-09 -388.82873 0 Loop time of 0.657913 on 1 procs for 759 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 = -388.825911408 -388.828728506 -388.828728506 Force two-norm initial, final = 0.546174 3.51484e-12 Force max component initial, final = 0.442449 2.27169e-12 Final line search alpha, max atom move = 1 2.27169e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51845 | 0.51845 | 0.51845 | 0.0 | 78.80 Neigh | 0.055626 | 0.055626 | 0.055626 | 0.0 | 8.45 Comm | 0.02301 | 0.02301 | 0.02301 | 0.0 | 3.50 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.0599 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 132 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540580 -388.88137 -388.88137 -256.14619 -242.63464 4.4005043 -530.20442 -388.88137 0 540600 -388.88544 -388.88544 3.6327325 -83.859957 61.702473 33.055681 -388.88544 0 540700 -388.88625 -388.88625 18.084957 5.497385 15.132491 33.624995 -388.88625 0 540800 -388.8863 -388.8863 -4.7373757 -5.5468447 -4.9598905 -3.7053918 -388.8863 0 540900 -388.8863 -388.8863 2.1019892 1.6978553 1.7762343 2.8318781 -388.8863 0 541000 -388.8863 -388.8863 -0.17956914 -0.49284544 0.34052892 -0.38639091 -388.8863 0 541100 -388.8863 -388.8863 0.0049382899 0.005921275 0.0050654051 0.0038281895 -388.8863 0 541200 -388.8863 -388.8863 0.0013384386 0.0011436813 0.001969583 0.00090205135 -388.8863 0 541300 -388.8863 -388.8863 2.21021e-06 9.5598042e-08 9.9207601e-07 5.5429559e-06 -388.8863 0 541400 -388.8863 -388.8863 1.432748e-07 2.3423867e-07 7.2213247e-08 1.2337247e-07 -388.8863 0 541429 -388.8863 -388.8863 -2.3209531e-10 3.1328198e-11 -1.3877254e-09 6.6011125e-10 -388.8863 0 Loop time of 0.797287 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881374681 -388.886304003 -388.886304003 Force two-norm initial, final = 0.725649 6.18529e-12 Force max component initial, final = 0.640117 1.67396e-12 Final line search alpha, max atom move = 1 1.67396e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58928 | 0.58928 | 0.58928 | 0.0 | 73.91 Neigh | 0.10906 | 0.10906 | 0.10906 | 0.0 | 13.68 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 3.63 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.11 Other | | 0.06894 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 258 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 : 541429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541429 -388.9544 -388.9544 -261.38611 -152.4 -12.158719 -619.59963 -388.9544 0 541500 -388.96025 -388.96025 21.978849 24.303315 69.170886 -27.537655 -388.96025 0 541600 -388.96053 -388.96053 -5.4309283 -7.5385017 -13.407412 4.6531285 -388.96053 0 541700 -388.96056 -388.96056 4.4314073 2.5801031 1.1058759 9.6082428 -388.96056 0 541800 -388.96057 -388.96057 -2.039461 -1.6374043 -1.7456485 -2.7353301 -388.96057 0 541900 -388.96057 -388.96057 -0.7252307 -1.2239647 -1.6643511 0.71262371 -388.96057 0 542000 -388.96057 -388.96057 -0.20980103 -0.010475527 -0.3827205 -0.23620707 -388.96057 0 542100 -388.96057 -388.96057 -0.51745455 -0.44163954 -0.29998366 -0.81074047 -388.96057 0 542200 -388.96057 -388.96057 -0.13478935 -0.13778271 -0.099052374 -0.16753297 -388.96057 0 542300 -388.96057 -388.96057 -0.046043189 -0.040537785 -0.018466046 -0.079125735 -388.96057 0 542400 -388.96057 -388.96057 -0.019766924 -0.025694125 -0.016596232 -0.017010416 -388.96057 0 542426 -388.96057 -388.96057 0.0022093654 0.001023521 0.0042609563 0.001343619 -388.96057 0 Loop time of 1.03536 on 1 procs for 997 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.95440169 -388.96056821 -388.96056821 Force two-norm initial, final = 0.797371 9.1944e-06 Force max component initial, final = 0.747607 5.13729e-06 Final line search alpha, max atom move = 1 5.13729e-06 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71173 | 0.71173 | 0.71173 | 0.0 | 68.74 Neigh | 0.1854 | 0.1854 | 0.1854 | 0.0 | 17.91 Comm | 0.04926 | 0.04926 | 0.04926 | 0.0 | 4.76 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.10 Other | | 0.08777 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 382 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542426 -389.04264 -389.04264 -230.00873 -47.886605 -1.8550779 -640.28451 -389.04264 0 542500 -389.04876 -389.04876 25.575821 23.338599 25.301986 28.086877 -389.04876 0 542600 -389.04894 -389.04894 -6.0974092 -5.9254351 -7.9726629 -4.3941295 -389.04894 0 542700 -389.04895 -389.04895 -3.3011605 6.9351287 -7.5729683 -9.2656419 -389.04895 0 542800 -389.04895 -389.04895 0.55777534 2.8683212 -1.6431022 0.44810696 -389.04895 0 542900 -389.04895 -389.04895 -0.0031673865 0.001783046 0.087509508 -0.098794713 -389.04895 0 543000 -389.04895 -389.04895 -0.0026729979 0.077531578 -0.033772551 -0.05177802 -389.04895 0 543100 -389.04895 -389.04895 0.015025057 0.015597332 0.010628975 0.018848863 -389.04895 0 543200 -389.04895 -389.04895 0.00026339729 -0.0020817574 -0.00022290379 0.003094853 -389.04895 0 543300 -389.04895 -389.04895 -1.571985e-08 6.8142136e-08 4.9290881e-08 -1.6459257e-07 -389.04895 0 543400 -389.04895 -389.04895 7.3690626e-09 1.7663743e-08 4.7113594e-08 -4.2670149e-08 -389.04895 0 543500 -389.04895 -389.04895 -2.6683864e-10 -1.299414e-09 3.0615962e-10 1.9273849e-10 -389.04895 0 543504 -389.04895 -389.04895 -1.0331398e-09 -6.5886904e-10 -8.9505033e-10 -1.5454999e-09 -389.04895 0 Loop time of 0.860101 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.042644065 -389.04895204 -389.04895204 Force two-norm initial, final = 0.807276 2.60484e-12 Force max component initial, final = 0.772136 1.86431e-12 Final line search alpha, max atom move = 1 1.86431e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.686 | 0.686 | 0.686 | 0.0 | 79.76 Neigh | 0.065377 | 0.065377 | 0.065377 | 0.0 | 7.60 Comm | 0.029648 | 0.029648 | 0.029648 | 0.0 | 3.45 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.11 Other | | 0.07788 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 165 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 : 543504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543504 -389.13722 -389.13722 -161.73836 50.402327 31.220883 -566.83828 -389.13722 0 543600 -389.14191 -389.14191 1.8336995 1.5406909 3.5870991 0.37330847 -389.14191 0 543700 -389.14191 -389.14191 -0.85707864 -0.12612324 -1.2396124 -1.2055003 -389.14191 0 543800 -389.14191 -389.14191 -0.18672296 -0.22944531 -0.087270949 -0.24345264 -389.14191 0 543900 -389.14191 -389.14191 -0.006185577 -0.04294874 0.015063457 0.0093285522 -389.14191 0 543977 -389.14191 -389.14191 0.0026561414 0.0041095976 0.0018153856 0.0020434411 -389.14191 0 Loop time of 0.356997 on 1 procs for 473 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137220256 -389.141912129 -389.141912129 Force two-norm initial, final = 0.718778 6.09013e-06 Force max component initial, final = 0.68328 4.95134e-06 Final line search alpha, max atom move = 1 4.95134e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2934 | 0.2934 | 0.2934 | 0.0 | 82.19 Neigh | 0.019982 | 0.019982 | 0.019982 | 0.0 | 5.60 Comm | 0.011498 | 0.011498 | 0.011498 | 0.0 | 3.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.11 Other | | 0.03166 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543977 -389.22564 -389.22564 -150.4966 56.68781 19.67655 -527.85417 -389.22564 0 544000 -389.2291 -389.2291 2.829901 26.213278 -45.520046 27.796471 -389.2291 0 544100 -389.22942 -389.22942 0.64205216 -0.32657516 3.7989186 -1.546187 -389.22942 0 544200 -389.22942 -389.22942 0.50542615 1.2876884 -0.34496979 0.57355987 -389.22942 0 544300 -389.22942 -389.22942 -0.86348345 -1.0122114 -0.6026424 -0.97559654 -389.22942 0 544400 -389.22942 -389.22942 -0.010972904 -0.0072951113 -0.0061233016 -0.019500298 -389.22942 0 544500 -389.22942 -389.22942 0.00040394862 0.00042730315 -0.00099305146 0.0017775942 -389.22942 0 544600 -389.22942 -389.22942 9.3848371e-05 0.0001456841 7.3941751e-05 6.1919264e-05 -389.22942 0 544700 -389.22942 -389.22942 6.9068645e-07 7.8460659e-07 5.9150692e-07 6.9594585e-07 -389.22942 0 544800 -389.22942 -389.22942 -3.3310456e-08 -8.2793947e-08 4.6909708e-08 -6.404713e-08 -389.22942 0 544868 -389.22942 -389.22942 -5.5113643e-10 -3.65093e-09 8.1922366e-10 1.178297e-09 -389.22942 0 Loop time of 0.71366 on 1 procs for 891 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 = -389.22563663 -389.229418007 -389.229418007 Force two-norm initial, final = 0.667688 6.98675e-12 Force max component initial, final = 0.63613 4.39767e-12 Final line search alpha, max atom move = 1 4.39767e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58684 | 0.58684 | 0.58684 | 0.0 | 82.23 Neigh | 0.036186 | 0.036186 | 0.036186 | 0.0 | 5.07 Comm | 0.022985 | 0.022985 | 0.022985 | 0.0 | 3.22 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.11 Other | | 0.06667 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 87 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 : 544868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544868 -389.30176 -389.30176 -166.34549 17.456363 -12.045395 -504.44743 -389.30176 0 544900 -389.30473 -389.30473 11.299793 14.312957 9.5919738 9.9944469 -389.30473 0 545000 -389.30494 -389.30494 -0.070754418 -0.042896954 -0.23608748 0.066721178 -389.30494 0 545100 -389.30495 -389.30495 0.45905729 0.30303935 0.64396371 0.43016882 -389.30495 0 545200 -389.30495 -389.30495 -0.00058670165 -0.0047671091 0.003929009 -0.00092200482 -389.30495 0 545300 -389.30495 -389.30495 -1.260573e-06 5.3904668e-08 -2.7950246e-06 -1.0405992e-06 -389.30495 0 545400 -389.30495 -389.30495 2.0861152e-08 6.1381858e-08 -3.1026294e-09 4.3042277e-09 -389.30495 0 545500 -389.30495 -389.30495 -5.7352646e-09 1.5699959e-08 -2.3489831e-08 -9.4159216e-09 -389.30495 0 545567 -389.30495 -389.30495 -6.8081917e-10 -3.3093758e-10 -4.3545131e-10 -1.2760686e-09 -389.30495 0 Loop time of 0.532307 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301764365 -389.304945638 -389.304945638 Force two-norm initial, final = 0.630527 2.22464e-12 Force max component initial, final = 0.607793 1.53804e-12 Final line search alpha, max atom move = 1 1.53804e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44736 | 0.44736 | 0.44736 | 0.0 | 84.04 Neigh | 0.018399 | 0.018399 | 0.018399 | 0.0 | 3.46 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 3.11 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.13 Other | | 0.04921 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545567 -389.36189 -389.36189 -183.96405 -38.418367 -42.958525 -470.51527 -389.36189 0 545600 -389.36424 -389.36424 -6.5791649 -11.998042 -1.5345503 -6.2049019 -389.36424 0 545700 -389.36447 -389.36447 0.21767425 0.13492106 -0.16124639 0.67934807 -389.36447 0 545800 -389.36447 -389.36447 -0.00082427818 0.0390087 0.092160083 -0.13364162 -389.36447 0 545900 -389.36447 -389.36447 -0.28374699 -0.54281242 -0.19763361 -0.11079493 -389.36447 0 546000 -389.36447 -389.36447 0.026071171 0.025185675 0.022821423 0.030206416 -389.36447 0 546100 -389.36447 -389.36447 7.1082671e-05 7.842786e-05 7.3650203e-05 6.116995e-05 -389.36447 0 546200 -389.36447 -389.36447 1.1322019e-08 2.8559439e-08 -1.1954236e-08 1.7360853e-08 -389.36447 0 546300 -389.36447 -389.36447 -4.1988341e-09 -1.2734446e-08 -1.5765251e-08 1.5903195e-08 -389.36447 0 546337 -389.36447 -389.36447 2.9350246e-09 3.1080321e-09 3.215081e-09 2.4819608e-09 -389.36447 0 Loop time of 0.650546 on 1 procs for 770 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 = -389.361894061 -389.364472434 -389.364472434 Force two-norm initial, final = 0.587779 6.93008e-12 Force max component initial, final = 0.566776 3.87144e-12 Final line search alpha, max atom move = 1 3.87144e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53773 | 0.53773 | 0.53773 | 0.0 | 82.66 Neigh | 0.027959 | 0.027959 | 0.027959 | 0.0 | 4.30 Comm | 0.020834 | 0.020834 | 0.020834 | 0.0 | 3.20 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.06307 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546337 -389.40332 -389.40332 -187.09543 -91.63997 -72.24927 -397.39706 -389.40332 0 546400 -389.40485 -389.40485 -15.380902 -7.4007372 4.4895275 -43.231496 -389.40485 0 546500 -389.40498 -389.40498 0.73453142 -6.52165 -8.8585477 17.583792 -389.40498 0 546600 -389.40502 -389.40502 3.752999 2.6215232 2.6217496 6.015724 -389.40502 0 546700 -389.40502 -389.40502 -0.51694336 0.077395636 -1.7358117 0.10758594 -389.40502 0 546800 -389.40502 -389.40502 0.08304429 -0.13258768 0.3712933 0.010427246 -389.40502 0 546900 -389.40502 -389.40502 0.058826764 0.079086873 0.071764253 0.025629166 -389.40502 0 547000 -389.40502 -389.40502 0.54131958 0.66195603 0.51688674 0.44511596 -389.40502 0 547100 -389.40502 -389.40502 0.00071867 0.0039031388 -0.0069325845 0.0051854557 -389.40502 0 547200 -389.40502 -389.40502 0.0011434955 0.0010755194 0.0011686324 0.0011863346 -389.40502 0 547300 -389.40502 -389.40502 1.7488231e-07 2.0553636e-08 6.3849953e-07 -1.3440625e-07 -389.40502 0 547400 -389.40502 -389.40502 2.8656996e-11 -5.3721655e-10 -2.8640368e-09 3.4872243e-09 -389.40502 0 547448 -389.40502 -389.40502 1.4484822e-09 -9.2870013e-09 1.081243e-08 2.8200178e-09 -389.40502 0 Loop time of 1.05122 on 1 procs for 1111 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403319631 -389.405023319 -389.405023319 Force two-norm initial, final = 0.509448 2.19352e-11 Force max component initial, final = 0.478571 1.30165e-11 Final line search alpha, max atom move = 1 1.30165e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75995 | 0.75995 | 0.75995 | 0.0 | 72.29 Neigh | 0.1633 | 0.1633 | 0.1633 | 0.0 | 15.53 Comm | 0.038082 | 0.038082 | 0.038082 | 0.0 | 3.62 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.0886 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 376 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547448 -389.42334 -389.42334 -149.17918 -124.72 -88.816625 -234.00092 -389.42334 0 547500 -389.42377 -389.42377 3.2242033 19.872364 15.143141 -25.342895 -389.42377 0 547600 -389.42381 -389.42381 5.5318463 7.5948725 6.9102923 2.0903741 -389.42381 0 547700 -389.42381 -389.42381 0.20579838 0.67799134 0.58582302 -0.64641922 -389.42381 0 547800 -389.42381 -389.42381 0.013424127 0.045217199 0.051666984 -0.056611803 -389.42381 0 547900 -389.42381 -389.42381 -0.035411341 -0.028913139 -0.038959263 -0.038361619 -389.42381 0 548000 -389.42381 -389.42381 -0.030498352 0.047084055 -0.17225932 0.033680214 -389.42381 0 548100 -389.42381 -389.42381 -0.031373729 -0.013866216 -0.058636799 -0.021618173 -389.42381 0 548200 -389.42381 -389.42381 -0.0022211581 -0.0005998867 -0.0079317486 0.0018681611 -389.42381 0 548300 -389.42381 -389.42381 -2.7429735e-06 -5.2758362e-06 -2.6658443e-06 -2.8723997e-07 -389.42381 0 548400 -389.42381 -389.42381 -4.7263883e-06 -4.4426887e-06 -6.0885587e-06 -3.6479176e-06 -389.42381 0 548500 -389.42381 -389.42381 5.3050783e-08 5.0446233e-08 7.5487658e-08 3.3218457e-08 -389.42381 0 548600 -389.42381 -389.42381 -1.152934e-10 1.1116104e-09 -1.9300235e-10 -1.2644882e-09 -389.42381 0 548651 -389.42381 -389.42381 3.2441067e-09 2.8297536e-09 -9.2857882e-11 6.9954244e-09 -389.42381 0 Loop time of 1.04332 on 1 procs for 1203 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423344035 -389.423807492 -389.423807492 Force two-norm initial, final = 0.340314 9.23483e-12 Force max component initial, final = 0.281721 8.42213e-12 Final line search alpha, max atom move = 1 8.42213e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83831 | 0.83831 | 0.83831 | 0.0 | 80.35 Neigh | 0.072196 | 0.072196 | 0.072196 | 0.0 | 6.92 Comm | 0.034288 | 0.034288 | 0.034288 | 0.0 | 3.29 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.11 Other | | 0.09715 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 163 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 : 548651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548651 -389.41853 -389.41853 -73.521015 -141.28996 -80.059756 0.78667014 -389.41853 0 548700 -389.41859 -389.41859 0.00072556667 0.003056495 0.0010834035 -0.0019631985 -389.41859 0 548800 -389.41859 -389.41859 -5.7284454e-05 -0.00061801948 -0.00020615237 0.00065231849 -389.41859 0 548900 -389.41859 -389.41859 8.6101465e-07 6.6124952e-07 9.6012859e-07 9.6166585e-07 -389.41859 0 549000 -389.41859 -389.41859 -1.1366606e-08 -1.8546085e-08 -5.5234594e-09 -1.0030272e-08 -389.41859 0 549026 -389.41859 -389.41859 -4.5485254e-09 -4.2817903e-09 -6.5566694e-09 -2.8071165e-09 -389.41859 0 Loop time of 0.299585 on 1 procs for 375 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418530301 -389.418590482 -389.418590482 Force two-norm initial, final = 0.197479 1.10584e-11 Force max component initial, final = 0.170069 7.89169e-12 Final line search alpha, max atom move = 1 7.89169e-12 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25715 | 0.25715 | 0.25715 | 0.0 | 85.83 Neigh | 0.002924 | 0.002924 | 0.002924 | 0.0 | 0.98 Comm | 0.0092769 | 0.0092769 | 0.0092769 | 0.0 | 3.10 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.12 Other | | 0.0298 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549026 -389.38981 -389.38981 9.2084293 -111.94232 -48.476595 188.0442 -389.38981 0 549100 -389.39048 -389.39048 -0.84626913 1.1199253 -1.2333334 -2.4253992 -389.39048 0 549200 -389.39049 -389.39049 -0.031105393 -0.00066140736 -0.05801687 -0.034637903 -389.39049 0 549300 -389.39049 -389.39049 -0.043759766 -0.044671962 -0.04734498 -0.039262355 -389.39049 0 549400 -389.39049 -389.39049 -0.0091446759 -0.010981368 -0.010634442 -0.0058182181 -389.39049 0 549500 -389.39049 -389.39049 -8.3814829e-06 -5.6678298e-06 -7.7688813e-06 -1.1707738e-05 -389.39049 0 549600 -389.39049 -389.39049 -5.2612705e-08 -7.7904447e-07 2.5770187e-07 3.6350449e-07 -389.39049 0 549692 -389.39049 -389.39049 4.2507345e-10 -1.4235457e-09 1.3984925e-08 -1.1286159e-08 -389.39049 0 Loop time of 0.550104 on 1 procs for 666 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 = -389.38980619 -389.390485313 -389.390485313 Force two-norm initial, final = 0.284107 2.24586e-11 Force max component initial, final = 0.226326 1.68331e-11 Final line search alpha, max atom move = 1 1.68331e-11 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4552 | 0.4552 | 0.4552 | 0.0 | 82.75 Neigh | 0.023469 | 0.023469 | 0.023469 | 0.0 | 4.27 Comm | 0.017679 | 0.017679 | 0.017679 | 0.0 | 3.21 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.12 Other | | 0.05296 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 549692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549692 -389.34333 -389.34333 90.366086 -40.931289 -1.7831569 313.8127 -389.34333 0 549700 -389.34457 -389.34457 138.58811 134.92233 112.01447 168.82752 -389.34457 0 549800 -389.34495 -389.34495 -0.32295196 -0.36801304 0.14426812 -0.74511095 -389.34495 0 549900 -389.34495 -389.34495 0.058099561 0.058601143 0.045227002 0.070470537 -389.34495 0 550000 -389.34495 -389.34495 -0.0057620772 -0.0074278585 -0.0019082378 -0.0079501352 -389.34495 0 550100 -389.34495 -389.34495 6.4728147e-05 7.1669387e-05 6.1565235e-05 6.0949817e-05 -389.34495 0 550200 -389.34495 -389.34495 2.0039739e-08 2.3821732e-08 2.309284e-08 1.3204645e-08 -389.34495 0 550215 -389.34495 -389.34495 -3.6091183e-08 -3.7065794e-08 -3.2200737e-08 -3.9007019e-08 -389.34495 0 Loop time of 0.44979 on 1 procs for 523 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34333104 -389.344952844 -389.344952844 Force two-norm initial, final = 0.40596 7.67223e-11 Force max component initial, final = 0.377704 4.69387e-11 Final line search alpha, max atom move = 1 4.69387e-11 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37001 | 0.37001 | 0.37001 | 0.0 | 82.26 Neigh | 0.021399 | 0.021399 | 0.021399 | 0.0 | 4.76 Comm | 0.014573 | 0.014573 | 0.014573 | 0.0 | 3.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.11 Other | | 0.04317 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550215 -389.28581 -389.28581 101.04722 -18.943601 1.0634266 321.02183 -389.28581 0 550300 -389.28773 -389.28773 0.36982256 0.85569958 0.40104475 -0.14727665 -389.28773 0 550400 -389.28774 -389.28774 0.23841494 1.0062932 -0.23740711 -0.053641257 -389.28774 0 550500 -389.28774 -389.28774 0.0040548244 -0.06747615 0.24849009 -0.16884946 -389.28774 0 550600 -389.28774 -389.28774 -0.19777451 -0.16997077 -0.22556491 -0.19778786 -389.28774 0 550622 -389.28774 -389.28774 -0.0010305123 -0.00030531971 -0.0012785179 -0.0015076992 -389.28774 0 Loop time of 0.339384 on 1 procs for 407 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 = -389.285808168 -389.287736609 -389.287736609 Force two-norm initial, final = 0.419195 1.27803e-05 Force max component initial, final = 0.386426 3.12648e-06 Final line search alpha, max atom move = 1 3.12648e-06 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27862 | 0.27862 | 0.27862 | 0.0 | 82.10 Neigh | 0.017405 | 0.017405 | 0.017405 | 0.0 | 5.13 Comm | 0.010859 | 0.010859 | 0.010859 | 0.0 | 3.20 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.12 Other | | 0.03203 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550622 -389.22157 -389.22157 90.465799 -20.638227 -17.705454 309.74108 -389.22157 0 550700 -389.22357 -389.22357 0.051931624 -0.078885413 -0.016385969 0.25106625 -389.22357 0 550800 -389.22358 -389.22358 0.39989643 -0.79651687 0.22705736 1.7691488 -389.22358 0 550900 -389.22358 -389.22358 0.061719367 0.39544694 0.010709166 -0.22099801 -389.22358 0 551000 -389.22358 -389.22358 0.01584825 0.014099707 0.02074832 0.012696724 -389.22358 0 551100 -389.22358 -389.22358 0.0083311984 0.0093126535 0.0064323047 0.0092486369 -389.22358 0 551200 -389.22358 -389.22358 9.9335012e-06 2.3533938e-05 -1.4862557e-06 7.7528211e-06 -389.22358 0 551300 -389.22358 -389.22358 -1.944438e-08 -8.7018679e-07 6.9663142e-07 1.1522223e-07 -389.22358 0 551400 -389.22358 -389.22358 -3.055416e-08 -6.9987564e-08 -2.3607169e-08 1.9322535e-09 -389.22358 0 551405 -389.22358 -389.22358 8.8318903e-09 9.9895005e-09 8.2730239e-09 8.2331464e-09 -389.22358 0 Loop time of 0.70281 on 1 procs for 783 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 = -389.22157401 -389.223576775 -389.223576775 Force two-norm initial, final = 0.409549 2.09695e-11 Force max component initial, final = 0.372893 1.20285e-11 Final line search alpha, max atom move = 1 1.20285e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58685 | 0.58685 | 0.58685 | 0.0 | 83.50 Neigh | 0.022312 | 0.022312 | 0.022312 | 0.0 | 3.17 Comm | 0.02239 | 0.02239 | 0.02239 | 0.0 | 3.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.12 Other | | 0.07023 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551405 -389.15687 -389.15687 113.73255 31.850289 -35.390115 344.73747 -389.15687 0 551500 -389.15899 -389.15899 -0.092250702 2.3600442 -3.373756 0.73695969 -389.15899 0 551600 -389.15899 -389.15899 0.27456113 3.2973501 -2.3074686 -0.16619814 -389.15899 0 551700 -389.15899 -389.15899 0.00044505758 -0.00086982678 1.5852158e-05 0.0021891474 -389.15899 0 551800 -389.15899 -389.15899 1.1961112e-07 1.044368e-07 3.506255e-08 2.1933401e-07 -389.15899 0 551900 -389.15899 -389.15899 -3.0233548e-08 3.0816077e-07 -2.9814826e-07 -1.0071316e-07 -389.15899 0 552000 -389.15899 -389.15899 6.8556265e-09 1.7756686e-09 8.6175813e-09 1.017363e-08 -389.15899 0 552006 -389.15899 -389.15899 1.0564383e-08 1.36554e-08 7.6420524e-09 1.0395697e-08 -389.15899 0 Loop time of 0.619982 on 1 procs for 601 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 = -389.156865216 -389.158993919 -389.158993919 Force two-norm initial, final = 0.449702 2.34447e-11 Force max component initial, final = 0.415074 1.6444e-11 Final line search alpha, max atom move = 1 1.6444e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5118 | 0.5118 | 0.5118 | 0.0 | 82.55 Neigh | 0.027179 | 0.027179 | 0.027179 | 0.0 | 4.38 Comm | 0.017642 | 0.017642 | 0.017642 | 0.0 | 2.85 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.11 Other | | 0.06256 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552006 -389.09896 -389.09896 153.78161 130.04392 -44.781834 376.08274 -389.09896 0 552100 -389.10086 -389.10086 -0.88565253 -1.8628196 0.97494853 -1.7690865 -389.10086 0 552200 -389.10086 -389.10086 -0.051985109 -1.3168691 0.43642856 0.72448517 -389.10086 0 552300 -389.10087 -389.10087 -0.022922462 -0.041551621 -0.0056300872 -0.021585679 -389.10087 0 552400 -389.10087 -389.10087 -0.031041892 -0.040783999 -0.093828103 0.041486427 -389.10087 0 552500 -389.10087 -389.10087 -1.8279529e-06 2.6033183e-06 -8.4371114e-06 3.4993429e-07 -389.10087 0 552600 -389.10087 -389.10087 -2.0350954e-08 1.1809562e-06 -2.0684898e-06 8.2648073e-07 -389.10087 0 552643 -389.10087 -389.10087 8.1737541e-09 -1.5707989e-09 1.0862674e-08 1.5229387e-08 -389.10087 0 Loop time of 0.515795 on 1 procs for 637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09896245 -389.100865482 -389.100865482 Force two-norm initial, final = 0.50287 2.34347e-11 Force max component initial, final = 0.452893 1.83377e-11 Final line search alpha, max atom move = 1 1.83377e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43277 | 0.43277 | 0.43277 | 0.0 | 83.90 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 3.19 Comm | 0.016345 | 0.016345 | 0.016345 | 0.0 | 3.17 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.11 Other | | 0.04953 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 552643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552643 -389.05074 -389.05074 146.54941 134.7392 -43.925862 348.83489 -389.05074 0 552700 -389.05197 -389.05197 -1.835626 -0.81077449 -11.896865 7.2007611 -389.05197 0 552800 -389.052 -389.052 1.1486553 1.5746238 0.92813459 0.94320766 -389.052 0 552900 -389.05201 -389.05201 1.6252614 2.2992214 0.12057716 2.4559858 -389.05201 0 553000 -389.05201 -389.05201 -4.2540961 -3.8232133 -6.6660647 -2.2730102 -389.05201 0 553100 -389.05201 -389.05201 -0.027440409 -0.063992909 -0.038131489 0.019803171 -389.05201 0 553200 -389.05201 -389.05201 -5.972123e-05 -6.1338156e-05 -5.1455928e-05 -6.6369607e-05 -389.05201 0 553300 -389.05201 -389.05201 1.7033298e-07 -8.1065303e-08 5.4713184e-07 4.4932407e-08 -389.05201 0 553313 -389.05201 -389.05201 -3.8296675e-07 -7.3134322e-07 7.9682786e-07 -1.2143849e-06 -389.05201 0 Loop time of 0.530724 on 1 procs for 670 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 = -389.050739919 -389.052006774 -389.052006774 Force two-norm initial, final = 0.465197 2.37973e-09 Force max component initial, final = 0.420179 1.4626e-09 Final line search alpha, max atom move = 1 1.4626e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44237 | 0.44237 | 0.44237 | 0.0 | 83.35 Neigh | 0.021307 | 0.021307 | 0.021307 | 0.0 | 4.01 Comm | 0.016784 | 0.016784 | 0.016784 | 0.0 | 3.16 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.11 Other | | 0.04955 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553313 -389.01419 -389.01419 118.09706 79.134241 -23.695055 298.85201 -389.01419 0 553400 -389.01489 -389.01489 0.12592487 -2.6381727 -1.1511615 4.1671089 -389.01489 0 553500 -389.01489 -389.01489 0.39817709 0.53356393 -0.21243922 0.87340655 -389.01489 0 553600 -389.01489 -389.01489 0.10687171 0.58454459 0.22648133 -0.49041078 -389.01489 0 553700 -389.01489 -389.01489 0.084854333 0.085809275 0.086993005 0.08176072 -389.01489 0 553800 -389.01489 -389.01489 0.002128909 -0.001868842 0.0046357704 0.0036197987 -389.01489 0 553814 -389.01489 -389.01489 0.0043163273 0.0074042657 0.0098968739 -0.0043521577 -389.01489 0 Loop time of 0.399098 on 1 procs for 501 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 = -389.014193163 -389.014893097 -389.014893097 Force two-norm initial, final = 0.379151 1.63431e-05 Force max component initial, final = 0.360057 1.19282e-05 Final line search alpha, max atom move = 1 1.19282e-05 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32931 | 0.32931 | 0.32931 | 0.0 | 82.51 Neigh | 0.018909 | 0.018909 | 0.018909 | 0.0 | 4.74 Comm | 0.012736 | 0.012736 | 0.012736 | 0.0 | 3.19 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.11 Other | | 0.03763 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 553814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553814 -388.99082 -388.99082 98.534502 33.126775 -2.5514685 265.0282 -388.99082 0 553900 -388.99122 -388.99122 1.7466885 1.2167333 2.2432286 1.7801035 -388.99122 0 554000 -388.99122 -388.99122 1.6002817 3.6349566 1.4735355 -0.30764686 -388.99122 0 554100 -388.99122 -388.99122 1.0379216 1.3915718 1.593464 0.12872915 -388.99122 0 554200 -388.99122 -388.99122 0.0094636083 -0.021376428 0.29816878 -0.24840153 -388.99122 0 554300 -388.99122 -388.99122 -2.0985116e-05 -9.5880103e-05 0.00021992979 -0.00018700503 -388.99122 0 554400 -388.99122 -388.99122 -2.2623892e-06 -1.1205472e-07 -3.8729526e-06 -2.8021604e-06 -388.99122 0 554500 -388.99122 -388.99122 -1.1966429e-07 -1.0935235e-07 -1.0376331e-07 -1.4587721e-07 -388.99122 0 554543 -388.99122 -388.99122 -5.519997e-08 -9.1645171e-08 -3.3564438e-08 -4.03903e-08 -388.99122 0 Loop time of 0.574478 on 1 procs for 729 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.990819696 -388.991224214 -388.991224214 Force two-norm initial, final = 0.324061 1.55771e-10 Force max component initial, final = 0.319366 1.10453e-10 Final line search alpha, max atom move = 1 1.10453e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48133 | 0.48133 | 0.48133 | 0.0 | 83.79 Neigh | 0.020505 | 0.020505 | 0.020505 | 0.0 | 3.57 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 3.14 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.11 Other | | 0.05383 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 554543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554543 -388.97931 -388.97931 131.74508 63.069517 18.901497 313.26421 -388.97931 0 554600 -388.97981 -388.97981 2.0821577 2.1790004 3.4916585 0.57581418 -388.97981 0 554700 -388.97984 -388.97984 -0.68252583 -1.3377035 -0.8528866 0.14301258 -388.97984 0 554800 -388.97984 -388.97984 -0.97675553 -1.9539523 -0.16487882 -0.81143547 -388.97984 0 554900 -388.97984 -388.97984 -0.0002823778 -0.048517624 0.047634038 3.6452945e-05 -388.97984 0 555000 -388.97984 -388.97984 7.2719473e-06 1.1371692e-06 4.3220618e-05 -2.2541946e-05 -388.97984 0 555100 -388.97984 -388.97984 1.4867193e-06 2.4489399e-06 7.145637e-07 1.2966543e-06 -388.97984 0 555169 -388.97984 -388.97984 6.4247699e-09 -7.2991684e-09 8.6122455e-09 1.7961233e-08 -388.97984 0 Loop time of 0.516542 on 1 procs for 626 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 = -388.979313266 -388.979841997 -388.979841997 Force two-norm initial, final = 0.387803 4.55012e-11 Force max component initial, final = 0.377547 2.1644e-11 Final line search alpha, max atom move = 1 2.1644e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41763 | 0.41763 | 0.41763 | 0.0 | 80.85 Neigh | 0.031137 | 0.031137 | 0.031137 | 0.0 | 6.03 Comm | 0.017333 | 0.017333 | 0.017333 | 0.0 | 3.36 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.03 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.12 Other | | 0.04966 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555169 -388.97976 -388.97976 152.63417 87.272673 37.368845 333.26099 -388.97976 0 555200 -388.98029 -388.98029 -4.9957525 -5.5164654 -8.5581822 -0.91260999 -388.98029 0 555300 -388.98036 -388.98036 0.18991784 -0.59080976 0.32666683 0.83389645 -388.98036 0 555400 -388.98036 -388.98036 -0.0030908364 0.0011033101 0.013246012 -0.023621831 -388.98036 0 555500 -388.98036 -388.98036 0.0053390872 0.0033798166 0.0064578639 0.0061795809 -388.98036 0 555600 -388.98036 -388.98036 7.7206445e-09 1.3619914e-06 1.205056e-06 -2.5438855e-06 -388.98036 0 555690 -388.98036 -388.98036 -1.5566334e-09 -1.1930145e-09 -2.9086207e-09 -5.6826487e-10 -388.98036 0 Loop time of 0.445135 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.979755214 -388.980355493 -388.980355493 Force two-norm initial, final = 0.419659 4.83968e-12 Force max component initial, final = 0.401725 3.50741e-12 Final line search alpha, max atom move = 1 3.50741e-12 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35922 | 0.35922 | 0.35922 | 0.0 | 80.70 Neigh | 0.027407 | 0.027407 | 0.027407 | 0.0 | 6.16 Comm | 0.015347 | 0.015347 | 0.015347 | 0.0 | 3.45 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.11 Other | | 0.04258 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 555690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555690 -388.99372 -388.99372 148.28966 83.304515 58.781174 302.78329 -388.99372 0 555700 -388.99402 -388.99402 -12.582327 -9.3680721 -5.4042972 -22.974611 -388.99402 0 555800 -388.9942 -388.9942 0.38376584 0.94817757 0.83055533 -0.62743539 -388.9942 0 555900 -388.9942 -388.9942 0.58484611 1.2494481 0.83892567 -0.33383549 -388.9942 0 556000 -388.9942 -388.9942 0.29352669 0.20724208 0.3158635 0.3574745 -388.9942 0 556100 -388.9942 -388.9942 -0.043487998 -0.038404901 -0.058729127 -0.033329964 -388.9942 0 556200 -388.9942 -388.9942 -4.1830297e-06 1.3532093e-05 -4.1804463e-05 1.5723281e-05 -388.9942 0 556224 -388.9942 -388.9942 2.3571748e-07 -1.2119433e-05 9.3845385e-06 3.4420468e-06 -388.9942 0 Loop time of 0.428485 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993719292 -388.994199068 -388.994199068 Force two-norm initial, final = 0.3867 1.91354e-08 Force max component initial, final = 0.365069 1.46157e-08 Final line search alpha, max atom move = 1 1.46157e-08 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35461 | 0.35461 | 0.35461 | 0.0 | 82.76 Neigh | 0.017621 | 0.017621 | 0.017621 | 0.0 | 4.11 Comm | 0.014355 | 0.014355 | 0.014355 | 0.0 | 3.35 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.11 Other | | 0.04127 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556224 -389.01976 -389.01976 63.854376 -43.759067 76.339413 158.98278 -389.01976 0 556300 -389.01994 -389.01994 0.62674452 2.1123215 0.14771558 -0.37980353 -389.01994 0 556400 -389.01994 -389.01994 0.23861255 0.24148608 0.25319804 0.22115353 -389.01994 0 556500 -389.01994 -389.01994 0.1216348 0.18985581 0.073765436 0.10128316 -389.01994 0 556540 -389.01994 -389.01994 0.068179558 0.036008394 0.1134691 0.055061179 -389.01994 0 Loop time of 0.23997 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019756669 -389.019937277 -389.019937277 Force two-norm initial, final = 0.222624 0.000161128 Force max component initial, final = 0.19173 0.000136846 Final line search alpha, max atom move = 1 0.000136846 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19671 | 0.19671 | 0.19671 | 0.0 | 81.97 Neigh | 0.012464 | 0.012464 | 0.012464 | 0.0 | 5.19 Comm | 0.0082133 | 0.0082133 | 0.0082133 | 0.0 | 3.42 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.10 Other | | 0.02227 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556540 -389.0539 -389.0539 -1.0402626 -130.68535 96.372202 31.192356 -389.0539 0 556600 -389.05425 -389.05425 -0.131333 -0.58796049 0.30005115 -0.10608967 -389.05425 0 556700 -389.05425 -389.05425 0.024137858 0.012161235 0.13995756 -0.079705222 -389.05425 0 556800 -389.05425 -389.05425 0.017765774 0.023448133 0.021269016 0.0085801743 -389.05425 0 556900 -389.05425 -389.05425 -0.0001065813 0.011260773 0.0033342029 -0.01491472 -389.05425 0 556948 -389.05425 -389.05425 -0.0018149455 -0.0017459295 -0.0018510925 -0.0018478144 -389.05425 0 Loop time of 0.313853 on 1 procs for 408 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 = -389.053902902 -389.05425453 -389.05425453 Force two-norm initial, final = 0.211348 3.91859e-06 Force max component initial, final = 0.157617 2.23213e-06 Final line search alpha, max atom move = 1 2.23213e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26819 | 0.26819 | 0.26819 | 0.0 | 85.45 Neigh | 0.003917 | 0.003917 | 0.003917 | 0.0 | 1.25 Comm | 0.010236 | 0.010236 | 0.010236 | 0.0 | 3.26 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.03 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.11 Other | | 0.03106 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556948 -389.09433 -389.09433 -36.063421 -147.6639 112.04237 -72.568732 -389.09433 0 557000 -389.09511 -389.09511 5.5976394 4.1150669 9.4730439 3.2048074 -389.09511 0 557100 -389.09512 -389.09512 0.04838945 0.001501054 -0.062279007 0.2059463 -389.09512 0 557200 -389.09512 -389.09512 0.021928095 0.014785249 -0.023317162 0.074316199 -389.09512 0 557300 -389.09512 -389.09512 5.3622079e-05 0.0013158641 -0.00012900191 -0.0010259959 -389.09512 0 557400 -389.09512 -389.09512 -3.3848297e-06 -9.9056551e-06 -1.3808855e-05 1.3560022e-05 -389.09512 0 557500 -389.09512 -389.09512 3.4437454e-09 1.1594389e-08 -1.8870613e-10 -1.0744471e-09 -389.09512 0 557546 -389.09512 -389.09512 1.0637437e-08 1.4861074e-08 1.3870372e-08 3.1808658e-09 -389.09512 0 Loop time of 0.480585 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.094328362 -389.095117615 -389.095117615 Force two-norm initial, final = 0.259257 2.52031e-11 Force max component initial, final = 0.17809 1.79262e-11 Final line search alpha, max atom move = 1 1.79262e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40484 | 0.40484 | 0.40484 | 0.0 | 84.24 Neigh | 0.01199 | 0.01199 | 0.01199 | 0.0 | 2.49 Comm | 0.015805 | 0.015805 | 0.015805 | 0.0 | 3.29 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.12 Other | | 0.04726 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557546 -389.14033 -389.14033 -72.179471 -136.13664 99.491027 -179.8928 -389.14033 0 557600 -389.14181 -389.14181 0.42075169 1.7268213 0.19373865 -0.65830484 -389.14181 0 557700 -389.14183 -389.14183 0.66830389 2.0070016 -0.32667063 0.32458069 -389.14183 0 557800 -389.14183 -389.14183 0.21596447 -0.25619304 0.53542545 0.36866099 -389.14183 0 557900 -389.14183 -389.14183 -0.13078188 -0.091120243 -0.2107893 -0.090436094 -389.14183 0 558000 -389.14183 -389.14183 -4.6125997e-05 0.00042575561 -0.00032058116 -0.00024355244 -389.14183 0 558007 -389.14183 -389.14183 0.0030569022 0.0029159564 0.0031406483 0.003114102 -389.14183 0 Loop time of 0.398338 on 1 procs for 461 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 = -389.140326483 -389.141827528 -389.141827528 Force two-norm initial, final = 0.322879 6.55437e-06 Force max component initial, final = 0.21694 3.78582e-06 Final line search alpha, max atom move = 1 3.78582e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32686 | 0.32686 | 0.32686 | 0.0 | 82.06 Neigh | 0.017842 | 0.017842 | 0.017842 | 0.0 | 4.48 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 3.38 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.11 Other | | 0.0396 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558007 -389.19057 -389.19057 -86.724357 -92.735502 65.708008 -233.14558 -389.19057 0 558100 -389.19224 -389.19224 3.391395 6.0212233 4.7861442 -0.63318266 -389.19224 0 558200 -389.19225 -389.19225 0.1561751 0.34592498 -0.14084441 0.26344472 -389.19225 0 558300 -389.19225 -389.19225 0.14376942 0.11224352 0.16225617 0.15680857 -389.19225 0 558400 -389.19225 -389.19225 0.018181362 0.17944234 -0.045878589 -0.079019664 -389.19225 0 558453 -389.19225 -389.19225 0.00084630694 -0.01659799 0.016711759 0.0024251523 -389.19225 0 Loop time of 0.367123 on 1 procs for 446 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 = -389.190570527 -389.192247937 -389.192247937 Force two-norm initial, final = 0.338145 3.11379e-05 Force max component initial, final = 0.281116 2.01423e-05 Final line search alpha, max atom move = 1 2.01423e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.304 | 0.304 | 0.304 | 0.0 | 82.81 Neigh | 0.014812 | 0.014812 | 0.014812 | 0.0 | 4.03 Comm | 0.01228 | 0.01228 | 0.01228 | 0.0 | 3.35 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.12 Other | | 0.03551 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558453 -389.24058 -389.24058 -98.295826 -56.387691 33.211697 -271.71148 -389.24058 0 558500 -389.24209 -389.24209 17.157497 20.838882 26.51196 4.1216479 -389.24209 0 558600 -389.24219 -389.24219 -0.016134672 0.094818595 -0.019697607 -0.123525 -389.24219 0 558700 -389.24219 -389.24219 0.15594504 0.093200001 0.37990971 -0.0052745885 -389.24219 0 558800 -389.24219 -389.24219 0.0034049092 0.0034392927 0.016262443 -0.0094870083 -389.24219 0 558837 -389.24219 -389.24219 -7.8557462e-05 0.00079832029 0.00086656769 -0.0019005604 -389.24219 0 Loop time of 0.354438 on 1 procs for 384 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240582747 -389.242192002 -389.242192002 Force two-norm initial, final = 0.356891 1.01097e-05 Force max component initial, final = 0.32756 2.7961e-06 Final line search alpha, max atom move = 1 2.7961e-06 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25604 | 0.25604 | 0.25604 | 0.0 | 72.24 Neigh | 0.054232 | 0.054232 | 0.054232 | 0.0 | 15.30 Comm | 0.013069 | 0.013069 | 0.013069 | 0.0 | 3.69 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.03 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.10 Other | | 0.03065 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 136 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 : 558837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558837 -389.28589 -389.28589 -84.768386 12.899912 17.557685 -284.76275 -389.28589 0 558900 -389.28715 -389.28715 2.3221965 -6.0378099 7.1709465 5.833453 -389.28715 0 559000 -389.28719 -389.28719 0.11142524 0.20610776 -0.53180593 0.65997389 -389.28719 0 559100 -389.28719 -389.28719 -1.3225369 -1.247972 -1.3758849 -1.3437539 -389.28719 0 559200 -389.28719 -389.28719 -0.22226272 -0.64373683 -0.50717679 0.48412546 -389.28719 0 559300 -389.28719 -389.28719 -0.013802252 0.036740814 -0.026145827 -0.052001742 -389.28719 0 559400 -389.28719 -389.28719 8.1165829e-05 9.6911725e-05 7.514066e-05 7.1445102e-05 -389.28719 0 559500 -389.28719 -389.28719 1.6844668e-08 -1.1102593e-07 -3.8977877e-07 5.513387e-07 -389.28719 0 559600 -389.28719 -389.28719 -9.9861484e-09 -3.6932699e-08 1.6660638e-09 5.3081896e-09 -389.28719 0 559700 -389.28719 -389.28719 2.972753e-09 8.3846877e-11 -3.9755009e-09 1.2809913e-08 -389.28719 0 559800 -389.28719 -389.28719 -7.7948943e-10 1.1539902e-09 -2.3860398e-09 -1.1064186e-09 -389.28719 0 559848 -389.28719 -389.28719 1.7708823e-09 -1.0775882e-09 1.7222261e-09 4.668009e-09 -389.28719 0 Loop time of 0.775229 on 1 procs for 1011 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.285885433 -389.28719065 -389.28719065 Force two-norm initial, final = 0.357281 6.29643e-12 Force max component initial, final = 0.343229 5.6278e-12 Final line search alpha, max atom move = 1 5.6278e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64287 | 0.64287 | 0.64287 | 0.0 | 82.93 Neigh | 0.031615 | 0.031615 | 0.031615 | 0.0 | 4.08 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 3.24 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.03 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.12 Other | | 0.0745 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559848 -389.32105 -389.32105 -43.312142 100.53025 18.387357 -248.85403 -389.32105 0 559900 -389.3217 -389.3217 -16.426739 -16.074406 -24.635666 -8.5701439 -389.3217 0 560000 -389.32176 -389.32176 2.0038943 5.1972737 10.24957 -9.435161 -389.32176 0 560100 -389.32177 -389.32177 2.6880933 1.4664039 2.3165548 4.2813212 -389.32177 0 560200 -389.32177 -389.32177 -0.00072328508 -0.015178619 -0.014331436 0.0273402 -389.32177 0 560300 -389.32177 -389.32177 0.000618485 -0.054085293 0.023409059 0.032531689 -389.32177 0 560400 -389.32177 -389.32177 -0.0002156959 -0.00097051552 0.0014844085 -0.0011609807 -389.32177 0 560500 -389.32177 -389.32177 2.7476066e-06 -5.1305605e-05 1.0922324e-05 4.86261e-05 -389.32177 0 560600 -389.32177 -389.32177 -7.7947165e-10 -3.6241189e-09 1.1762118e-08 -1.0476414e-08 -389.32177 0 560700 -389.32177 -389.32177 8.886375e-11 6.0127359e-09 5.8735617e-09 -1.1619706e-08 -389.32177 0 560800 -389.32177 -389.32177 -8.4816767e-11 2.0633156e-09 -3.7653281e-10 -1.9412331e-09 -389.32177 0 560844 -389.32177 -389.32177 4.7124271e-09 2.4717005e-09 7.4628678e-09 4.2027132e-09 -389.32177 0 Loop time of 0.871364 on 1 procs for 996 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321050977 -389.321770701 -389.321770701 Force two-norm initial, final = 0.329689 1.12774e-11 Force max component initial, final = 0.299897 8.99208e-12 Final line search alpha, max atom move = 1 8.99208e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66944 | 0.66944 | 0.66944 | 0.0 | 76.83 Neigh | 0.089863 | 0.089863 | 0.089863 | 0.0 | 10.31 Comm | 0.030635 | 0.030635 | 0.030635 | 0.0 | 3.52 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.00098729 | 0.00098729 | 0.00098729 | 0.0 | 0.11 Other | | 0.08023 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 206 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 : 560844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560844 -389.34003 -389.34003 -8.2255011 135.13115 26.271409 -186.07906 -389.34003 0 560900 -389.34027 -389.34027 20.21981 20.942828 19.015095 20.701507 -389.34027 0 561000 -389.34028 -389.34028 0.93522182 1.8966631 0.32120854 0.58779386 -389.34028 0 561100 -389.34028 -389.34028 0.16004613 0.35467424 -0.18514928 0.31061343 -389.34028 0 561200 -389.34028 -389.34028 0.0027212446 0.025337244 -0.017319585 0.00014607491 -389.34028 0 561300 -389.34028 -389.34028 0.0011391078 0.0015692587 0.00077181329 0.0010762515 -389.34028 0 561400 -389.34028 -389.34028 9.5783248e-07 0.00010530819 -0.00012429165 2.1856953e-05 -389.34028 0 561500 -389.34028 -389.34028 -6.297602e-06 -7.166839e-06 -5.8431506e-06 -5.8828166e-06 -389.34028 0 561600 -389.34028 -389.34028 5.1393451e-09 -7.7556873e-08 7.6872649e-08 1.6102259e-08 -389.34028 0 561648 -389.34028 -389.34028 2.2453497e-08 2.3604684e-08 2.3916118e-08 1.9839689e-08 -389.34028 0 Loop time of 0.679225 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340031695 -389.340278129 -389.340278129 Force two-norm initial, final = 0.279864 5.46641e-11 Force max component initial, final = 0.224224 2.88167e-11 Final line search alpha, max atom move = 1 2.88167e-11 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57143 | 0.57143 | 0.57143 | 0.0 | 84.13 Neigh | 0.016205 | 0.016205 | 0.016205 | 0.0 | 2.39 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 3.22 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.12 Other | | 0.06876 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 561648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561648 -389.33945 -389.33945 -23.914398 85.13802 5.2995288 -162.18074 -389.33945 0 561700 -389.33959 -389.33959 5.9450273 2.1105489 11.580893 4.1436401 -389.33959 0 561800 -389.3396 -389.3396 -1.0951307 -1.5023279 -0.93963349 -0.84343072 -389.3396 0 561900 -389.3396 -389.3396 -0.096948276 0.30123096 -0.46284326 -0.12923254 -389.3396 0 562000 -389.3396 -389.3396 -0.027952627 -0.54599851 -0.90125919 1.3633998 -389.3396 0 562100 -389.3396 -389.3396 -0.00017488567 0.0045441367 0.0040921117 -0.0091609054 -389.3396 0 562200 -389.3396 -389.3396 0.00063811096 0.00063272117 0.00048413912 0.0007974726 -389.3396 0 562300 -389.3396 -389.3396 -1.8306456e-07 -8.3365516e-07 -8.0629755e-07 1.090759e-06 -389.3396 0 562400 -389.3396 -389.3396 -6.6680217e-08 -4.0550711e-07 3.73487e-07 -1.6802054e-07 -389.3396 0 562500 -389.3396 -389.3396 5.4143806e-09 5.8783235e-09 1.0199457e-08 1.6536162e-10 -389.3396 0 562522 -389.3396 -389.3396 -3.2743639e-08 -3.2210791e-08 -3.3224334e-08 -3.2795794e-08 -389.3396 0 Loop time of 0.747732 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339450179 -389.33960296 -389.33960296 Force two-norm initial, final = 0.222169 7.81377e-11 Force max component initial, final = 0.195421 4.00311e-11 Final line search alpha, max atom move = 1 4.00311e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63245 | 0.63245 | 0.63245 | 0.0 | 84.58 Neigh | 0.012253 | 0.012253 | 0.012253 | 0.0 | 1.64 Comm | 0.023764 | 0.023764 | 0.023764 | 0.0 | 3.18 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.03 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.12 Other | | 0.07818 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562522 -389.31822 -389.31822 -19.456124 31.183153 -21.551859 -67.999665 -389.31822 0 562600 -389.31847 -389.31847 0.87744205 1.0360622 0.83907715 0.75718676 -389.31847 0 562700 -389.31847 -389.31847 0.20931184 -0.083282988 0.16567119 0.54554732 -389.31847 0 562800 -389.31847 -389.31847 0.013084613 -0.0098489037 -0.016013903 0.065116646 -389.31847 0 562836 -389.31847 -389.31847 0.053547226 0.044874057 0.037077415 0.078690208 -389.31847 0 Loop time of 0.248007 on 1 procs for 314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318224009 -389.31846654 -389.31846654 Force two-norm initial, final = 0.112689 0.00012178 Force max component initial, final = 0.0819339 9.48218e-05 Final line search alpha, max atom move = 1 9.48218e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20719 | 0.20719 | 0.20719 | 0.0 | 83.54 Neigh | 0.0079591 | 0.0079591 | 0.0079591 | 0.0 | 3.21 Comm | 0.007992 | 0.007992 | 0.007992 | 0.0 | 3.22 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.12 Other | | 0.02452 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562836 -389.27548 -389.27548 -2.3760452 -23.130114 -41.530444 57.532422 -389.27548 0 562900 -389.27626 -389.27626 -1.7583084 -1.81896 -1.4531379 -2.0028274 -389.27626 0 563000 -389.27626 -389.27626 -0.46726079 -0.31240022 -0.50063096 -0.58875118 -389.27626 0 563100 -389.27626 -389.27626 0.14557756 0.10595405 0.14618979 0.18458885 -389.27626 0 563200 -389.27626 -389.27626 -0.0077148186 0.006952915 -0.014213454 -0.015883917 -389.27626 0 563300 -389.27626 -389.27626 5.3076715e-05 6.0557294e-05 3.4074367e-05 6.4598483e-05 -389.27626 0 563400 -389.27626 -389.27626 8.5806374e-08 7.6540238e-08 9.1116881e-08 8.9762003e-08 -389.27626 0 563500 -389.27626 -389.27626 -6.0090431e-09 -4.4740171e-09 -1.0297711e-08 -3.255401e-09 -389.27626 0 563531 -389.27626 -389.27626 -1.2732829e-08 -1.4797034e-08 -1.4443213e-08 -8.958239e-09 -389.27626 0 Loop time of 0.526604 on 1 procs for 695 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 = -389.275482899 -389.276260758 -389.276260758 Force two-norm initial, final = 0.144068 2.75213e-11 Force max component initial, final = 0.0693202 1.78296e-11 Final line search alpha, max atom move = 1 1.78296e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44999 | 0.44999 | 0.44999 | 0.0 | 85.45 Neigh | 0.0065753 | 0.0065753 | 0.0065753 | 0.0 | 1.25 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.16 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.03 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.12 Other | | 0.05263 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563531 -389.21298 -389.21298 5.6546471 -82.454457 -54.142207 153.56061 -389.21298 0 563600 -389.21445 -389.21445 7.0667283 5.6384309 2.0364432 13.525311 -389.21445 0 563700 -389.21445 -389.21445 -0.0062764329 0.0094113224 -0.0052842747 -0.022956346 -389.21445 0 563796 -389.21445 -389.21445 -1.7071076e-05 0.00011192808 -9.6911427e-05 -6.6229886e-05 -389.21445 0 Loop time of 0.206942 on 1 procs for 265 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 = -389.212984479 -389.214446868 -389.214446868 Force two-norm initial, final = 0.267401 5.85956e-07 Force max component initial, final = 0.185023 1.34882e-07 Final line search alpha, max atom move = 1 1.34882e-07 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17344 | 0.17344 | 0.17344 | 0.0 | 83.81 Neigh | 0.0063043 | 0.0063043 | 0.0063043 | 0.0 | 3.05 Comm | 0.0066466 | 0.0066466 | 0.0066466 | 0.0 | 3.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.12 Other | | 0.02026 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563796 -389.13442 -389.13442 4.5098724 -141.29106 -70.592179 225.41285 -389.13442 0 563800 -389.13623 -389.13623 -109.43677 51.603506 -230.43264 -149.48117 -389.13623 0 563900 -389.13658 -389.13658 -3.7672464 -0.47164798 -5.8817305 -4.9483607 -389.13658 0 564000 -389.13659 -389.13659 -0.99291151 -1.2691797 -0.84671857 -0.86283622 -389.13659 0 564100 -389.13659 -389.13659 -1.0233981 -0.54820946 -1.7552983 -0.76668663 -389.13659 0 564200 -389.13659 -389.13659 -0.12059072 -0.10931875 -0.11062653 -0.14182689 -389.13659 0 564300 -389.13659 -389.13659 -0.0011419213 -0.0010044014 -0.0047411489 0.0023197865 -389.13659 0 564388 -389.13659 -389.13659 -3.0924113e-05 -6.7124903e-05 -6.4346035e-05 3.8698599e-05 -389.13659 0 Loop time of 0.444802 on 1 procs for 592 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.134417725 -389.13659056 -389.13659056 Force two-norm initial, final = 0.378921 1.69148e-07 Force max component initial, final = 0.271599 8.08976e-08 Final line search alpha, max atom move = 1 8.08976e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36698 | 0.36698 | 0.36698 | 0.0 | 82.50 Neigh | 0.019493 | 0.019493 | 0.019493 | 0.0 | 4.38 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 3.31 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.12 Other | | 0.04295 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564388 -389.04564 -389.04564 28.150246 -151.89306 -70.284213 306.62801 -389.04564 0 564400 -389.04852 -389.04852 -62.825606 -50.003704 -37.018068 -101.45505 -389.04852 0 564500 -389.04868 -389.04868 -1.0076669 0.51011701 -1.7053698 -1.827748 -389.04868 0 564600 -389.04868 -389.04868 -2.3927776 -2.8627556 -4.17625 -0.13932716 -389.04868 0 564700 -389.04868 -389.04868 -0.87004805 -1.3888914 -0.37120143 -0.85005133 -389.04868 0 564800 -389.04869 -389.04869 0.06974838 0.029636189 0.02074334 0.15886561 -389.04869 0 564900 -389.04869 -389.04869 0.11047843 0.18434403 0.2690764 -0.12198514 -389.04869 0 565000 -389.04869 -389.04869 0.076509582 -0.099822244 0.09908158 0.23026941 -389.04869 0 565100 -389.04869 -389.04869 0.072637245 0.069136553 0.076598485 0.072176697 -389.04869 0 565200 -389.04869 -389.04869 2.0483436e-06 -3.5850555e-05 -3.3219225e-06 4.5317509e-05 -389.04869 0 565300 -389.04869 -389.04869 -1.6622528e-06 -1.6867981e-06 -2.2877625e-06 -1.0121977e-06 -389.04869 0 565400 -389.04869 -389.04869 -3.0308389e-09 6.789759e-09 -1.9988547e-08 4.1062714e-09 -389.04869 0 565410 -389.04869 -389.04869 -3.74382e-09 -1.4398669e-09 -5.1339664e-09 -4.6576266e-09 -389.04869 0 Loop time of 0.831975 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.045635937 -389.048686 -389.048686 Force two-norm initial, final = 0.470933 1.16616e-11 Force max component initial, final = 0.369459 6.18653e-12 Final line search alpha, max atom move = 1 6.18653e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69711 | 0.69711 | 0.69711 | 0.0 | 83.79 Neigh | 0.025471 | 0.025471 | 0.025471 | 0.0 | 3.06 Comm | 0.026425 | 0.026425 | 0.026425 | 0.0 | 3.18 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.03 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.12 Other | | 0.08173 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565410 -389.006 -389.006 113.05452 43.626498 -36.817682 332.35474 -389.006 0 565500 -389.00709 -389.00709 4.0585339 6.1199047 3.69134 2.364357 -389.00709 0 565600 -389.0071 -389.0071 0.2647332 -0.25712335 1.0459119 0.0054110508 -389.0071 0 565700 -389.0071 -389.0071 0.48602692 0.83444657 0.30135669 0.3222775 -389.0071 0 565800 -389.0071 -389.0071 -0.019249303 0.10678876 -0.085794935 -0.078741735 -389.0071 0 565900 -389.0071 -389.0071 0.0001206552 -0.0012828256 0.0010402981 0.00060449311 -389.0071 0 566000 -389.0071 -389.0071 2.1662047e-06 7.5727904e-06 6.3105401e-06 -7.3847164e-06 -389.0071 0 566100 -389.0071 -389.0071 -9.0938557e-07 -4.1774423e-07 -1.2099773e-06 -1.1004352e-06 -389.0071 0 566200 -389.0071 -389.0071 -2.4713417e-10 -1.4239157e-09 -2.1834412e-09 2.8659544e-09 -389.0071 0 566292 -389.0071 -389.0071 -3.2037115e-09 -3.1971701e-09 -4.5116246e-09 -1.9023398e-09 -389.0071 0 Loop time of 0.681363 on 1 procs for 882 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.006001595 -389.00710012 -389.00710012 Force two-norm initial, final = 0.417731 7.5336e-12 Force max component initial, final = 0.400485 5.4381e-12 Final line search alpha, max atom move = 1 5.4381e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58131 | 0.58131 | 0.58131 | 0.0 | 85.32 Neigh | 0.010734 | 0.010734 | 0.010734 | 0.0 | 1.58 Comm | 0.021223 | 0.021223 | 0.021223 | 0.0 | 3.11 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00085664 | 0.00085664 | 0.00085664 | 0.0 | 0.13 Other | | 0.06709 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566292 -388.91213 -388.91213 111.59427 -68.983065 -37.509971 441.27585 -388.91213 0 566300 -388.91562 -388.91562 120.93397 108.43684 101.46919 152.89587 -388.91562 0 566400 -388.91672 -388.91672 0.266385 0.87704839 0.30871168 -0.38660508 -388.91672 0 566500 -388.91672 -388.91672 0.5041597 0.38258292 0.44994138 0.67995478 -388.91672 0 566600 -388.91672 -388.91672 0.1909131 -0.023178128 0.24389364 0.35202379 -388.91672 0 566700 -388.91672 -388.91672 -0.0056062382 0.071094246 0.030643705 -0.11855667 -388.91672 0 566800 -388.91672 -388.91672 -0.00012434574 0.0018577263 -0.021841958 0.019611194 -388.91672 0 566900 -388.91672 -388.91672 0.00015321688 0.00043352363 6.2305711e-05 -3.6178708e-05 -388.91672 0 567000 -388.91672 -388.91672 5.2001837e-08 3.8856385e-07 6.6377214e-07 -8.9633049e-07 -388.91672 0 567100 -388.91672 -388.91672 7.776168e-08 3.5716752e-08 9.3827793e-08 1.037405e-07 -388.91672 0 567200 -388.91672 -388.91672 6.1277122e-09 7.6065043e-09 7.9674673e-09 2.8091649e-09 -388.91672 0 567218 -388.91672 -388.91672 1.3191863e-10 -7.3092532e-11 7.8245487e-11 3.9060292e-10 -388.91672 0 Loop time of 0.739441 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.912128855 -388.916724577 -388.916724577 Force two-norm initial, final = 0.590839 1.05535e-12 Force max component initial, final = 0.531827 4.70655e-13 Final line search alpha, max atom move = 1 4.70655e-13 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61376 | 0.61376 | 0.61376 | 0.0 | 83.00 Neigh | 0.029853 | 0.029853 | 0.029853 | 0.0 | 4.04 Comm | 0.023642 | 0.023642 | 0.023642 | 0.0 | 3.20 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.03 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.11 Other | | 0.07116 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 68 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567218 -388.8319 -388.8319 206.8994 90.287125 -0.9821655 531.39324 -388.8319 0 567300 -388.83736 -388.83736 -10.37556 6.4148192 -21.16125 -16.380249 -388.83736 0 567400 -388.83738 -388.83738 -0.84177627 1.0269282 -2.7747769 -0.77748008 -388.83738 0 567500 -388.83738 -388.83738 -2.0032411 -1.9586597 -2.0202107 -2.030853 -388.83738 0 567600 -388.83738 -388.83738 0.032099593 -0.028957939 0.039053676 0.086203043 -388.83738 0 567700 -388.83738 -388.83738 0.0062746706 0.029164595 0.0048051484 -0.015145731 -388.83738 0 567800 -388.83738 -388.83738 0.0050501353 0.010137402 0.0012108142 0.0038021899 -388.83738 0 567900 -388.83738 -388.83738 0.0048418315 0.0042202538 0.0055921117 0.0047131289 -388.83738 0 568000 -388.83738 -388.83738 4.190234e-05 0.00012576871 -3.5196257e-05 3.5134567e-05 -388.83738 0 568100 -388.83738 -388.83738 3.5764448e-07 4.4239287e-07 3.4043091e-07 2.9010968e-07 -388.83738 0 568200 -388.83738 -388.83738 -3.3536656e-08 -1.8121239e-09 -3.0496857e-08 -6.8300988e-08 -388.83738 0 568279 -388.83738 -388.83738 -3.4678736e-09 -6.2465767e-09 -3.0969686e-09 -1.0600755e-09 -388.83738 0 Loop time of 0.863722 on 1 procs for 1061 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 = -388.831895612 -388.837384403 -388.837384403 Force two-norm initial, final = 0.692139 1.60687e-11 Force max component initial, final = 0.640611 7.5341e-12 Final line search alpha, max atom move = 1 7.5341e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7092 | 0.7092 | 0.7092 | 0.0 | 82.11 Neigh | 0.042758 | 0.042758 | 0.042758 | 0.0 | 4.95 Comm | 0.028071 | 0.028071 | 0.028071 | 0.0 | 3.25 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.12 Other | | 0.08252 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568279 -388.7693 -388.7693 251.89171 239.56805 -4.6276138 520.73469 -388.7693 0 568300 -388.77361 -388.77361 171.12356 192.47661 155.92179 164.97227 -388.77361 0 568400 -388.77445 -388.77445 2.3984427 1.4875063 11.861016 -6.1531938 -388.77445 0 568500 -388.77446 -388.77446 2.6835807 2.6462359 2.0940303 3.310476 -388.77446 0 568600 -388.77446 -388.77446 0.68638908 0.41619483 1.4472025 0.19576995 -388.77446 0 568700 -388.77446 -388.77446 -0.20080298 -0.15448942 -0.23946705 -0.20845247 -388.77446 0 568800 -388.77446 -388.77446 -0.10818766 0.055047527 -0.24963852 -0.12997199 -388.77446 0 568900 -388.77446 -388.77446 -0.0038612771 0.00097167934 -0.0089177934 -0.0036377173 -388.77446 0 569000 -388.77446 -388.77446 0.014435967 0.026151837 0.026413141 -0.009257078 -388.77446 0 569100 -388.77446 -388.77446 1.0885636e-06 1.9569145e-06 6.2196345e-08 1.2465799e-06 -388.77446 0 569200 -388.77446 -388.77446 1.5726093e-08 1.192807e-08 1.7953604e-08 1.7296606e-08 -388.77446 0 569222 -388.77446 -388.77446 -1.5620777e-08 -1.5567231e-08 -1.6758299e-08 -1.45368e-08 -388.77446 0 Loop time of 0.77209 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.769304082 -388.774457348 -388.774457348 Force two-norm initial, final = 0.72251 3.36032e-11 Force max component initial, final = 0.628073 2.023e-11 Final line search alpha, max atom move = 1 2.023e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64159 | 0.64159 | 0.64159 | 0.0 | 83.10 Neigh | 0.029056 | 0.029056 | 0.029056 | 0.0 | 3.76 Comm | 0.02487 | 0.02487 | 0.02487 | 0.0 | 3.22 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.03 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.12 Other | | 0.07546 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 65 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 : 569222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569222 -388.72284 -388.72284 217.0879 254.95143 -34.054295 430.36657 -388.72284 0 569300 -388.72672 -388.72672 -22.48984 -20.427642 -13.16408 -33.877798 -388.72672 0 569400 -388.72674 -388.72674 -0.38893279 -0.37593332 -0.41945153 -0.37141351 -388.72674 0 569500 -388.72675 -388.72675 -0.44233769 -0.34582754 -0.61637956 -0.36480597 -388.72675 0 569600 -388.72675 -388.72675 -0.14650085 -0.097544973 -0.22429992 -0.11765765 -388.72675 0 569700 -388.72675 -388.72675 0.0020623013 0.0017788066 0.0016491385 0.0027589588 -388.72675 0 569800 -388.72675 -388.72675 0.0013290887 0.0014911808 0.0012693678 0.0012267175 -388.72675 0 569900 -388.72675 -388.72675 9.9951398e-05 0.00024549795 4.7905463e-05 6.4507786e-06 -388.72675 0 570000 -388.72675 -388.72675 -3.3097007e-07 -3.6352431e-07 -3.0525231e-07 -3.2413358e-07 -388.72675 0 570013 -388.72675 -388.72675 3.0224054e-07 -1.8593242e-08 9.4834867e-07 -2.3033823e-08 -388.72675 0 Loop time of 0.638426 on 1 procs for 791 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 = -388.722841215 -388.726745071 -388.726745071 Force two-norm initial, final = 0.627004 1.15267e-09 Force max component initial, final = 0.519403 1.14558e-09 Final line search alpha, max atom move = 1 1.14558e-09 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51854 | 0.51854 | 0.51854 | 0.0 | 81.22 Neigh | 0.038043 | 0.038043 | 0.038043 | 0.0 | 5.96 Comm | 0.020978 | 0.020978 | 0.020978 | 0.0 | 3.29 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.12 Other | | 0.05995 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570013 -388.68827 -388.68827 147.69176 176.09377 -65.775326 332.75684 -388.68827 0 570100 -388.69086 -388.69086 -26.842347 -17.816471 -27.894796 -34.815775 -388.69086 0 570200 -388.69092 -388.69092 0.24142577 0.24061886 1.4906184 -1.00696 -388.69092 0 570300 -388.69092 -388.69092 -2.2270722 -2.4023761 -0.93921469 -3.339626 -388.69092 0 570400 -388.69092 -388.69092 -0.018705561 -0.044404805 -0.0216378 0.0099259215 -388.69092 0 570500 -388.69092 -388.69092 -0.0080880799 -0.012457179 0.010584499 -0.022391559 -388.69092 0 570600 -388.69092 -388.69092 -0.0016184357 -0.0088910601 0.0074209953 -0.0033852423 -388.69092 0 570651 -388.69092 -388.69092 0.00028015674 0.0003722075 0.00018807724 0.00028018549 -388.69092 0 Loop time of 0.534744 on 1 procs for 638 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 = -388.688271127 -388.690919461 -388.690919461 Force two-norm initial, final = 0.476511 9.91641e-07 Force max component initial, final = 0.401847 4.49664e-07 Final line search alpha, max atom move = 1 4.49664e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42033 | 0.42033 | 0.42033 | 0.0 | 78.60 Neigh | 0.046668 | 0.046668 | 0.046668 | 0.0 | 8.73 Comm | 0.018083 | 0.018083 | 0.018083 | 0.0 | 3.38 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.10 Other | | 0.04898 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 106 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570651 -388.66536 -388.66536 92.556393 108.86895 -64.938761 233.73899 -388.66536 0 570700 -388.66682 -388.66682 -28.510213 -16.654124 -40.332633 -28.543881 -388.66682 0 570800 -388.66704 -388.66704 10.613319 11.579465 7.0198551 13.240637 -388.66704 0 570900 -388.66706 -388.66706 -3.3338622 -3.0570979 -2.8540286 -4.0904601 -388.66706 0 571000 -388.66706 -388.66706 -0.97780774 -0.99267542 -1.1183066 -0.82244116 -388.66706 0 571100 -388.66706 -388.66706 -0.013045231 -0.035481176 0.016693796 -0.020348312 -388.66706 0 571200 -388.66706 -388.66706 -0.0061056926 -0.0096927765 -0.0028214494 -0.0058028518 -388.66706 0 571300 -388.66706 -388.66706 -0.00042498974 -0.0014844196 0.00021044114 -9.907995e-07 -388.66706 0 571400 -388.66706 -388.66706 -0.00011215678 -0.00010005511 2.9015324e-05 -0.00026543055 -388.66706 0 571500 -388.66706 -388.66706 -3.6759413e-07 -3.4334011e-07 -4.4540453e-07 -3.1403773e-07 -388.66706 0 571581 -388.66706 -388.66706 3.7363094e-10 4.2424986e-09 1.6810576e-09 -4.8026634e-09 -388.66706 0 Loop time of 0.739169 on 1 procs for 930 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.665355923 -388.667056477 -388.667056477 Force two-norm initial, final = 0.331688 1.19684e-11 Force max component initial, final = 0.282423 5.80229e-12 Final line search alpha, max atom move = 1 5.80229e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61451 | 0.61451 | 0.61451 | 0.0 | 83.14 Neigh | 0.028551 | 0.028551 | 0.028551 | 0.0 | 3.86 Comm | 0.023753 | 0.023753 | 0.023753 | 0.0 | 3.21 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.07132 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 571581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571581 -388.65752 -388.65752 46.366783 73.808136 -42.210222 107.50243 -388.65752 0 571600 -388.65785 -388.65785 -34.08606 -28.410409 -41.10618 -32.74159 -388.65785 0 571700 -388.65798 -388.65798 1.6616723 3.664143 2.4902774 -1.1694036 -388.65798 0 571800 -388.65799 -388.65799 2.4140036 2.7593202 1.4926985 2.9899921 -388.65799 0 571900 -388.65799 -388.65799 0.22306005 -0.26030155 0.39508086 0.53440085 -388.65799 0 572000 -388.65799 -388.65799 -0.12020797 -0.23398618 0.062091502 -0.18872922 -388.65799 0 572100 -388.65799 -388.65799 -0.0012128392 -0.0012847307 -0.0011072352 -0.0012465518 -388.65799 0 572200 -388.65799 -388.65799 -0.00011252699 -9.0232511e-05 -9.7010188e-05 -0.00015033828 -388.65799 0 572300 -388.65799 -388.65799 3.031311e-07 5.1152148e-07 1.8474944e-07 2.1312239e-07 -388.65799 0 572400 -388.65799 -388.65799 7.8290647e-09 7.306851e-09 7.1185109e-09 9.0618323e-09 -388.65799 0 572419 -388.65799 -388.65799 -1.8388107e-08 -3.8837024e-08 -7.7913615e-09 -8.5359364e-09 -388.65799 0 Loop time of 0.709816 on 1 procs for 838 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 = -388.657516306 -388.65798725 -388.65798725 Force two-norm initial, final = 0.170889 5.60603e-11 Force max component initial, final = 0.129957 4.69567e-11 Final line search alpha, max atom move = 1 4.69567e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59506 | 0.59506 | 0.59506 | 0.0 | 83.83 Neigh | 0.019681 | 0.019681 | 0.019681 | 0.0 | 2.77 Comm | 0.022559 | 0.022559 | 0.022559 | 0.0 | 3.18 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.12 Other | | 0.07151 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572419 -388.66348 -388.66348 -12.59247 13.265733 -17.430778 -33.612366 -388.66348 0 572500 -388.6635 -388.6635 0.49263736 1.6891094 -0.26733666 0.056139361 -388.6635 0 572600 -388.6635 -388.6635 -0.11710144 -0.29599458 0.24264581 -0.29795554 -388.6635 0 572700 -388.6635 -388.6635 -0.18642664 -0.32073631 -0.14500407 -0.093539524 -388.6635 0 572786 -388.6635 -388.6635 0.0011251546 0.0045180453 -0.00061433637 -0.00052824518 -388.6635 0 Loop time of 0.318128 on 1 procs for 367 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66347623 -388.663499229 -388.663499229 Force two-norm initial, final = 0.049033 2.13297e-05 Force max component initial, final = 0.0406442 5.46275e-06 Final line search alpha, max atom move = 1 5.46275e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26794 | 0.26794 | 0.26794 | 0.0 | 84.22 Neigh | 0.0069141 | 0.0069141 | 0.0069141 | 0.0 | 2.17 Comm | 0.010478 | 0.010478 | 0.010478 | 0.0 | 3.29 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.03234 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572786 -388.68203 -388.68203 -59.68533 -54.612778 9.1450483 -133.58826 -388.68203 0 572800 -388.68239 -388.68239 2.236053 40.770322 -64.166968 30.104805 -388.68239 0 572900 -388.68262 -388.68262 12.310598 -1.2653281 13.947643 24.249478 -388.68262 0 573000 -388.68265 -388.68265 1.7909339 2.1636324 5.8700991 -2.6609297 -388.68265 0 573100 -388.68265 -388.68265 -3.0644505 -3.1498081 -2.9842289 -3.0593145 -388.68265 0 573200 -388.68265 -388.68265 -0.32853263 -0.5634798 -0.22830201 -0.19381608 -388.68265 0 573300 -388.68265 -388.68265 0.0011818341 0.0017630737 0.00050055175 0.0012818769 -388.68265 0 573400 -388.68265 -388.68265 -0.00050282318 -0.00061596217 -0.00033549025 -0.00055701711 -388.68265 0 573500 -388.68265 -388.68265 -0.0010148172 -0.0010285903 -0.0010282568 -0.00098760438 -388.68265 0 573600 -388.68265 -388.68265 3.4975719e-09 3.6876522e-09 -2.0315386e-08 2.712045e-08 -388.68265 0 573691 -388.68265 -388.68265 2.4142125e-08 1.5445919e-08 3.9222767e-08 1.7757689e-08 -388.68265 0 Loop time of 0.831099 on 1 procs for 905 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.68203191 -388.682650517 -388.682650517 Force two-norm initial, final = 0.182452 5.58044e-11 Force max component initial, final = 0.161526 4.74097e-11 Final line search alpha, max atom move = 1 4.74097e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62914 | 0.62914 | 0.62914 | 0.0 | 75.70 Neigh | 0.096883 | 0.096883 | 0.096883 | 0.0 | 11.66 Comm | 0.030007 | 0.030007 | 0.030007 | 0.0 | 3.61 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.11 Other | | 0.07401 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 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 : 573691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573691 -388.71128 -388.71128 -89.270966 -111.85766 35.121103 -191.07634 -388.71128 0 573700 -388.71204 -388.71204 -57.528755 5.2930466 -197.74799 19.868684 -388.71204 0 573800 -388.71248 -388.71248 0.85570675 -0.14371296 -0.63903827 3.3498715 -388.71248 0 573900 -388.71248 -388.71248 -0.46051799 0.068507428 -0.88278776 -0.56727362 -388.71248 0 574000 -388.71248 -388.71248 -0.036205581 0.15946441 -0.0023873316 -0.26569382 -388.71248 0 574100 -388.71248 -388.71248 0.00012145856 0.0034348528 -0.0019284196 -0.0011420575 -388.71248 0 574200 -388.71248 -388.71248 8.9590073e-06 1.2807063e-05 2.1289542e-07 1.3857063e-05 -388.71248 0 574300 -388.71248 -388.71248 -6.8374652e-10 -8.6587447e-09 -3.8495188e-08 4.5102693e-08 -388.71248 0 574400 -388.71248 -388.71248 -1.6147831e-09 -1.1119808e-09 -2.6463047e-09 -1.0860639e-09 -388.71248 0 574447 -388.71248 -388.71248 -7.4432727e-11 -6.6841604e-10 -5.8917268e-10 1.0342905e-09 -388.71248 0 Loop time of 0.629278 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 = -388.711275957 -388.712477905 -388.712477905 Force two-norm initial, final = 0.284474 2.13093e-12 Force max component initial, final = 0.230979 1.25033e-12 Final line search alpha, max atom move = 1 1.25033e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52095 | 0.52095 | 0.52095 | 0.0 | 82.78 Neigh | 0.025881 | 0.025881 | 0.025881 | 0.0 | 4.11 Comm | 0.021013 | 0.021013 | 0.021013 | 0.0 | 3.34 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.06052 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574447 -388.74648 -388.74648 -130.26082 -177.46271 42.598759 -255.91852 -388.74648 0 574500 -388.74829 -388.74829 14.895205 12.253601 27.663251 4.7687627 -388.74829 0 574600 -388.74834 -388.74834 -0.52302715 -1.5961217 1.2835878 -1.2565475 -388.74834 0 574700 -388.74834 -388.74834 0.15405864 -0.25937064 0.15243248 0.56911407 -388.74834 0 574800 -388.74834 -388.74834 -0.05291924 -0.028135548 0.00040514493 -0.13102732 -388.74834 0 574900 -388.74834 -388.74834 0.00040726064 0.00017334543 0.00042045033 0.00062798616 -388.74834 0 575000 -388.74834 -388.74834 2.650715e-05 0.00024732078 -0.00033354711 0.00016574779 -388.74834 0 575001 -388.74834 -388.74834 -0.0008807009 -0.00080946609 -0.0010136712 -0.00081896541 -388.74834 0 Loop time of 0.445427 on 1 procs for 554 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.746480166 -388.748342759 -388.748342759 Force two-norm initial, final = 0.395888 1.85556e-06 Force max component initial, final = 0.309277 1.22437e-06 Final line search alpha, max atom move = 1 1.22437e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36556 | 0.36556 | 0.36556 | 0.0 | 82.07 Neigh | 0.022205 | 0.022205 | 0.022205 | 0.0 | 4.99 Comm | 0.014977 | 0.014977 | 0.014977 | 0.0 | 3.36 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.04204 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 50 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575001 -388.78877 -388.78877 -200.73966 -230.49155 15.064063 -386.7915 -388.78877 0 575100 -388.79208 -388.79208 1.3711171 4.57899 2.975214 -3.4408528 -388.79208 0 575200 -388.79209 -388.79209 0.76645148 0.14819266 0.41821459 1.7329472 -388.79209 0 575300 -388.79209 -388.79209 0.99447886 2.1372178 -0.048212824 0.89443163 -388.79209 0 575400 -388.79209 -388.79209 0.05305347 0.063507012 0.053652781 0.042000618 -388.79209 0 575477 -388.79209 -388.79209 0.001284888 0.0018537334 0.0013887346 0.00061219581 -388.79209 0 Loop time of 0.379657 on 1 procs for 476 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.788765538 -388.792089222 -388.792089222 Force two-norm initial, final = 0.562483 3.26819e-06 Force max component initial, final = 0.467275 2.23879e-06 Final line search alpha, max atom move = 1 2.23879e-06 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31054 | 0.31054 | 0.31054 | 0.0 | 81.79 Neigh | 0.02083 | 0.02083 | 0.02083 | 0.0 | 5.49 Comm | 0.012742 | 0.012742 | 0.012742 | 0.0 | 3.36 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.12 Other | | 0.035 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 575477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575477 -388.84519 -388.84519 -272.65106 -238.29738 -20.515353 -559.14045 -388.84519 0 575500 -388.85003 -388.85003 26.278603 27.566522 20.231992 31.037295 -388.85003 0 575600 -388.85087 -388.85087 4.1096448 -2.3037977 1.0753037 13.557428 -388.85087 0 575700 -388.85091 -388.85091 1.4564069 2.9233437 0.2009596 1.2449173 -388.85091 0 575800 -388.85092 -388.85092 1.1083304 3.7836759 -1.0653645 0.60667976 -388.85092 0 575900 -388.85093 -388.85093 -0.046307296 0.15852709 -0.037092325 -0.26035666 -388.85093 0 576000 -388.85093 -388.85093 -0.056332098 -0.20058973 0.082423404 -0.050829966 -388.85093 0 576100 -388.85093 -388.85093 -0.042738362 0.0091789551 -0.11944707 -0.017946974 -388.85093 0 576200 -388.85093 -388.85093 0.0041725135 0.015013685 0.022946057 -0.025442202 -388.85093 0 576300 -388.85093 -388.85093 1.7192925e-06 5.7902783e-06 -2.340792e-06 1.7083913e-06 -388.85093 0 576400 -388.85093 -388.85093 -9.4295736e-10 -7.4113074e-09 -2.1630475e-08 2.621291e-08 -388.85093 0 576500 -388.85093 -388.85093 2.8579455e-08 5.00335e-08 3.5124891e-08 5.7997314e-10 -388.85093 0 576502 -388.85093 -388.85093 -1.8530189e-08 -2.7978475e-08 -2.4246564e-08 -3.3655274e-09 -388.85093 0 Loop time of 0.870264 on 1 procs for 1025 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 = -388.845193228 -388.850934376 -388.850934376 Force two-norm initial, final = 0.756686 4.64786e-11 Force max component initial, final = 0.675143 3.37661e-11 Final line search alpha, max atom move = 1 3.37661e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70101 | 0.70101 | 0.70101 | 0.0 | 80.55 Neigh | 0.057414 | 0.057414 | 0.057414 | 0.0 | 6.60 Comm | 0.029886 | 0.029886 | 0.029886 | 0.0 | 3.43 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.03 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.11 Other | | 0.08077 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 136 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576502 -388.9219 -388.9219 -281.61571 -144.06457 -33.895168 -666.8874 -388.9219 0 576600 -388.929 -388.929 -39.594707 -50.478669 -55.583779 -12.721671 -388.929 0 576700 -388.92912 -388.92912 5.9292945 3.6531536 2.7897059 11.345024 -388.92912 0 576800 -388.92912 -388.92912 -0.59492126 0.11897896 -0.0043295414 -1.8994132 -388.92912 0 576900 -388.92913 -388.92913 -0.43481299 -0.26215152 -0.2777661 -0.76452134 -388.92913 0 577000 -388.92913 -388.92913 -0.030869317 0.034006661 -0.1390089 0.012394289 -388.92913 0 577100 -388.92913 -388.92913 0.0019556834 0.033962091 -0.0010554345 -0.027039606 -388.92913 0 577200 -388.92913 -388.92913 0.0019594133 0.002367356 0.0020070212 0.0015038628 -388.92913 0 577300 -388.92913 -388.92913 -1.4558998e-05 -1.9244733e-05 -1.8058593e-05 -6.3736689e-06 -388.92913 0 577400 -388.92913 -388.92913 -6.7555485e-08 -4.4146882e-08 -6.5667109e-08 -9.2852464e-08 -388.92913 0 577412 -388.92913 -388.92913 -1.3629495e-08 -1.9658083e-08 -1.6250385e-09 -1.9605362e-08 -388.92913 0 Loop time of 0.846643 on 1 procs for 910 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 = -388.921903863 -388.929127029 -388.929127029 Force two-norm initial, final = 0.852443 3.60657e-11 Force max component initial, final = 0.804705 2.37054e-11 Final line search alpha, max atom move = 1 2.37054e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61052 | 0.61052 | 0.61052 | 0.0 | 72.11 Neigh | 0.13322 | 0.13322 | 0.13322 | 0.0 | 15.74 Comm | 0.031948 | 0.031948 | 0.031948 | 0.0 | 3.77 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.10 Other | | 0.06995 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 297 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577412 -389.01604 -389.01604 -230.79846 -23.885375 -3.5832834 -664.92672 -389.01604 0 577500 -389.02257 -389.02257 15.578308 11.444774 16.806711 18.483438 -389.02257 0 577600 -389.0227 -389.0227 0.14604752 0.15618088 -0.25045195 0.53241362 -389.0227 0 577700 -389.0227 -389.0227 0.028386055 -0.028623421 0.19771951 -0.083937928 -389.0227 0 577800 -389.0227 -389.0227 -0.020991982 -0.041179004 0.060307316 -0.082104257 -389.0227 0 577900 -389.0227 -389.0227 -4.0406109e-05 -0.0013558495 0.00061813424 0.00061649696 -389.0227 0 578000 -389.0227 -389.0227 -4.1757435e-05 -3.7277585e-05 -0.00010338782 1.5393097e-05 -389.0227 0 578100 -389.0227 -389.0227 2.8678136e-07 3.5954275e-07 2.8448304e-07 2.1631829e-07 -389.0227 0 578200 -389.0227 -389.0227 -4.1900103e-08 -6.797463e-08 -6.8804618e-09 -5.0845218e-08 -389.0227 0 578246 -389.0227 -389.0227 -3.8763877e-09 -6.6672802e-09 -6.113446e-10 -4.3505384e-09 -389.0227 0 Loop time of 0.692186 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016040366 -389.022700951 -389.022700951 Force two-norm initial, final = 0.835309 1.11743e-11 Force max component initial, final = 0.801832 8.03509e-12 Final line search alpha, max atom move = 1 8.03509e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55252 | 0.55252 | 0.55252 | 0.0 | 79.82 Neigh | 0.05161 | 0.05161 | 0.05161 | 0.0 | 7.46 Comm | 0.0239 | 0.0239 | 0.0239 | 0.0 | 3.45 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06317 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578246 -389.11643 -389.11643 -173.15385 52.846669 24.842272 -597.15049 -389.11643 0 578300 -389.12141 -389.12141 0.84670939 34.677697 0.81555603 -32.953125 -389.12141 0 578400 -389.12162 -389.12162 -1.5957164 -1.8720733 -1.8117871 -1.1032887 -389.12162 0 578500 -389.12162 -389.12162 0.95208927 0.80074603 1.6003528 0.45516895 -389.12162 0 578600 -389.12163 -389.12163 -0.0050879407 -0.0033003897 -0.021029239 0.0090658066 -389.12163 0 578700 -389.12163 -389.12163 0.013791355 0.010449299 0.0091868209 0.021737945 -389.12163 0 578800 -389.12163 -389.12163 6.7022108e-05 -0.00035002902 0.0001210121 0.00043008324 -389.12163 0 578900 -389.12163 -389.12163 -2.8536107e-05 -3.3519381e-05 -2.9829638e-05 -2.2259303e-05 -389.12163 0 579000 -389.12163 -389.12163 -1.7524931e-06 -1.232818e-06 -2.4553423e-06 -1.5693188e-06 -389.12163 0 579100 -389.12163 -389.12163 3.3158276e-09 1.6737051e-09 -1.1229153e-08 1.9502931e-08 -389.12163 0 579126 -389.12163 -389.12163 6.3861917e-10 4.7998898e-10 -3.3642948e-10 1.772298e-09 -389.12163 0 Loop time of 0.771891 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.116429617 -389.121625286 -389.121625286 Force two-norm initial, final = 0.756675 3.22714e-12 Force max component initial, final = 0.719788 2.13711e-12 Final line search alpha, max atom move = 1 2.13711e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62149 | 0.62149 | 0.62149 | 0.0 | 80.52 Neigh | 0.051143 | 0.051143 | 0.051143 | 0.0 | 6.63 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 3.28 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.11 Other | | 0.07289 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 111 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579126 -389.2118 -389.2118 -160.41826 50.677373 12.798411 -544.73057 -389.2118 0 579200 -389.21595 -389.21595 -3.5432452 -3.1938537 -4.1460061 -3.2898758 -389.21595 0 579300 -389.21597 -389.21597 -0.10098206 -1.5431498 1.0131398 0.22706381 -389.21597 0 579400 -389.21598 -389.21598 -1.4521907 -1.4148865 -0.97030913 -1.9713764 -389.21598 0 579500 -389.21598 -389.21598 0.025850207 0.051533294 0.021296958 0.0047203693 -389.21598 0 579600 -389.21598 -389.21598 -0.0070705415 -0.0026688606 -0.0081642469 -0.010378517 -389.21598 0 579623 -389.21598 -389.21598 0.0009665833 -0.00076551339 0.0066768095 -0.0030115462 -389.21598 0 Loop time of 0.417607 on 1 procs for 497 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 = -389.211798557 -389.215976011 -389.215976011 Force two-norm initial, final = 0.689767 8.89905e-06 Force max component initial, final = 0.656423 8.04321e-06 Final line search alpha, max atom move = 1 8.04321e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33538 | 0.33538 | 0.33538 | 0.0 | 80.31 Neigh | 0.029849 | 0.029849 | 0.029849 | 0.0 | 7.15 Comm | 0.013723 | 0.013723 | 0.013723 | 0.0 | 3.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.11 Other | | 0.03809 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579623 -389.29553 -389.29553 -188.23527 -5.0190002 -26.073514 -533.61331 -389.29553 0 579700 -389.29918 -389.29918 -23.400587 -13.254654 -7.9358415 -49.011264 -389.29918 0 579800 -389.29928 -389.29928 -18.213089 -13.408593 -12.050153 -29.180522 -389.29928 0 579900 -389.2993 -389.2993 -2.8309045 -1.4938927 -1.2780667 -5.7207542 -389.2993 0 580000 -389.29931 -389.29931 -1.514606 -1.7194916 -1.3441024 -1.4802239 -389.29931 0 580100 -389.29931 -389.29931 0.016293689 -0.0073057478 0.058796101 -0.0026092852 -389.29931 0 580135 -389.29931 -389.29931 -0.048523717 -0.049742855 -0.025864317 -0.06996398 -389.29931 0 Loop time of 0.546251 on 1 procs for 512 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 = -389.295530883 -389.299306837 -389.299306837 Force two-norm initial, final = 0.669884 0.000139445 Force max component initial, final = 0.64288 8.43186e-05 Final line search alpha, max atom move = 1 8.43186e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34946 | 0.34946 | 0.34946 | 0.0 | 63.97 Neigh | 0.13441 | 0.13441 | 0.13441 | 0.0 | 24.61 Comm | 0.021178 | 0.021178 | 0.021178 | 0.0 | 3.88 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.09 Other | | 0.04064 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 316 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580135 -389.36448 -389.36448 -209.74584 -66.114563 -53.948915 -509.17403 -389.36448 0 580200 -389.36755 -389.36755 -20.383803 -19.643726 -29.47137 -12.036313 -389.36755 0 580300 -389.36768 -389.36768 3.1908643 10.66615 8.6059301 -9.6994874 -389.36768 0 580400 -389.3677 -389.3677 -4.7517656 -2.3048891 -2.582015 -9.3683927 -389.3677 0 580500 -389.3677 -389.3677 0.010636982 0.098396574 0.0084791345 -0.074964764 -389.3677 0 580600 -389.3677 -389.3677 0.007295927 -0.049627469 -0.0013143026 0.072829552 -389.3677 0 580700 -389.3677 -389.3677 0.0025701916 0.0025726294 0.0042648388 0.00087310644 -389.3677 0 580800 -389.3677 -389.3677 -2.0328386e-05 -0.00010123736 -4.7515175e-05 8.7767381e-05 -389.3677 0 580900 -389.3677 -389.3677 5.161698e-07 5.2682146e-07 5.1071747e-07 5.1097048e-07 -389.3677 0 581000 -389.3677 -389.3677 2.4102017e-09 3.8175613e-09 -2.4346411e-09 5.8476849e-09 -389.3677 0 581018 -389.3677 -389.3677 -6.3571831e-09 -2.3611068e-09 -1.3830742e-08 -2.8797007e-09 -389.3677 0 Loop time of 0.830094 on 1 procs for 883 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 = -389.36447738 -389.367704623 -389.367704623 Force two-norm initial, final = 0.642538 2.09107e-11 Force max component initial, final = 0.613272 1.66518e-11 Final line search alpha, max atom move = 1 1.66518e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60174 | 0.60174 | 0.60174 | 0.0 | 72.49 Neigh | 0.1285 | 0.1285 | 0.1285 | 0.0 | 15.48 Comm | 0.02988 | 0.02988 | 0.02988 | 0.0 | 3.60 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.10 Other | | 0.06893 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 308 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581018 -389.41521 -389.41521 -209.95469 -118.68774 -74.58054 -436.59579 -389.41521 0 581100 -389.41741 -389.41741 2.9782743 2.0869275 2.2838834 4.5640121 -389.41741 0 581200 -389.41745 -389.41745 4.2659767 4.7651422 2.7060201 5.3267677 -389.41745 0 581300 -389.41745 -389.41745 3.4013805 3.7220991 3.8595612 2.6224811 -389.41745 0 581400 -389.41745 -389.41745 -0.010748137 -0.11538718 0.037176592 0.045966173 -389.41745 0 581500 -389.41745 -389.41745 0.00039677226 -0.0061791838 0.0050854689 0.0022840317 -389.41745 0 581600 -389.41745 -389.41745 1.0522886e-06 7.9759714e-06 -3.70033e-06 -1.1187755e-06 -389.41745 0 581700 -389.41745 -389.41745 1.6360224e-08 2.9571201e-08 2.6329003e-07 -2.4378056e-07 -389.41745 0 581800 -389.41745 -389.41745 -3.3715944e-09 -3.1857813e-09 -4.8202856e-09 -2.1087164e-09 -389.41745 0 581900 -389.41745 -389.41745 1.5513263e-08 5.0264409e-09 2.288794e-08 1.8625408e-08 -389.41745 0 582000 -389.41745 -389.41745 2.3357153e-09 4.5153104e-09 1.7256119e-09 7.6622349e-10 -389.41745 0 582005 -389.41745 -389.41745 -1.8210935e-09 -3.2138691e-10 -2.3663667e-09 -2.775527e-09 -389.41745 0 Loop time of 0.847377 on 1 procs for 987 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 = -389.415207886 -389.417453766 -389.417453766 Force two-norm initial, final = 0.566608 5.93875e-12 Force max component initial, final = 0.525696 3.34259e-12 Final line search alpha, max atom move = 1 3.34259e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68887 | 0.68887 | 0.68887 | 0.0 | 81.29 Neigh | 0.056234 | 0.056234 | 0.056234 | 0.0 | 6.64 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 3.13 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0009284 | 0.0009284 | 0.0009284 | 0.0 | 0.11 Other | | 0.07464 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 130 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 : 582005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582005 -389.4441 -389.4441 -168.24717 -150.49689 -84.045292 -270.19933 -389.4441 0 582100 -389.44489 -389.44489 -3.7103483 -13.958937 0.9469876 1.8809041 -389.44489 0 582200 -389.44491 -389.44491 -1.2807516 0.36540302 -1.3258882 -2.8817696 -389.44491 0 582300 -389.44492 -389.44492 0.41778918 0.85705069 0.89252709 -0.49621024 -389.44492 0 582400 -389.44492 -389.44492 -0.17777762 -0.45192226 -0.17675469 0.095344078 -389.44492 0 582500 -389.44492 -389.44492 0.00044572545 -0.0023142566 0.00081913263 0.0028323003 -389.44492 0 582600 -389.44492 -389.44492 -1.6509238e-06 -1.4843858e-06 -2.2441671e-06 -1.2242185e-06 -389.44492 0 582700 -389.44492 -389.44492 2.1279113e-09 4.4938006e-09 -1.7885663e-08 1.9775597e-08 -389.44492 0 582800 -389.44492 -389.44492 2.3448028e-09 2.2207598e-09 2.6638514e-12 4.8109848e-09 -389.44492 0 582813 -389.44492 -389.44492 -9.2243615e-10 -7.7732208e-10 -1.4961735e-09 -4.938129e-10 -389.44492 0 Loop time of 0.726568 on 1 procs for 808 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 = -389.444099374 -389.444916288 -389.444916288 Force two-norm initial, final = 0.393013 4.22076e-12 Force max component initial, final = 0.325243 1.80047e-12 Final line search alpha, max atom move = 1 1.80047e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58849 | 0.58849 | 0.58849 | 0.0 | 81.00 Neigh | 0.044949 | 0.044949 | 0.044949 | 0.0 | 6.19 Comm | 0.023515 | 0.023515 | 0.023515 | 0.0 | 3.24 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00079346 | 0.00079346 | 0.00079346 | 0.0 | 0.11 Other | | 0.06866 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 582813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582813 -389.44784 -389.44784 -70.736976 -146.45217 -57.902236 -7.8565184 -389.44784 0 582900 -389.44786 -389.44786 0.00071307413 -0.0002680094 0.00040413252 0.0020030993 -389.44786 0 583000 -389.44786 -389.44786 0.00043047403 0.00048699221 0.00034701042 0.00045741945 -389.44786 0 583100 -389.44786 -389.44786 4.4939261e-07 4.1566266e-07 3.9068146e-07 5.4183372e-07 -389.44786 0 583130 -389.44786 -389.44786 -2.5670812e-07 -2.3445722e-07 -2.7781476e-07 -2.5785238e-07 -389.44786 0 Loop time of 0.277569 on 1 procs for 317 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 = -389.447843167 -389.447862587 -389.447862587 Force two-norm initial, final = 0.190026 5.92011e-10 Force max component initial, final = 0.176246 3.34303e-10 Final line search alpha, max atom move = 1 3.34303e-10 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23835 | 0.23835 | 0.23835 | 0.0 | 85.87 Neigh | 0.0017779 | 0.0017779 | 0.0017779 | 0.0 | 0.64 Comm | 0.0086603 | 0.0086603 | 0.0086603 | 0.0 | 3.12 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.12 Other | | 0.02839 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583130 -389.42733 -389.42733 31.77419 -93.098591 -6.7455464 195.16671 -389.42733 0 583200 -389.42789 -389.42789 -0.10491498 1.0068919 -3.0094507 1.6878139 -389.42789 0 583300 -389.4279 -389.4279 -0.32513169 0.41229005 -0.53851881 -0.84916632 -389.4279 0 583400 -389.4279 -389.4279 -0.011518805 -0.013991286 -0.011945284 -0.0086198446 -389.4279 0 583488 -389.4279 -389.4279 -0.0010907165 -0.00090236177 -0.00084528997 -0.0015244977 -389.4279 0 Loop time of 0.318339 on 1 procs for 358 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.427332086 -389.4279012 -389.4279012 Force two-norm initial, final = 0.271583 6.86286e-06 Force max component initial, final = 0.23485 1.83409e-06 Final line search alpha, max atom move = 1 1.83409e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25477 | 0.25477 | 0.25477 | 0.0 | 80.03 Neigh | 0.022503 | 0.022503 | 0.022503 | 0.0 | 7.07 Comm | 0.010539 | 0.010539 | 0.010539 | 0.0 | 3.31 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.12 Other | | 0.03011 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583488 -389.38869 -389.38869 105.09437 -26.974794 32.237303 310.02061 -389.38869 0 583500 -389.38986 -389.38986 3.0175711 -62.187872 -21.106436 92.347021 -389.38986 0 583600 -389.39004 -389.39004 -2.0438644 -2.2010451 -1.7420807 -2.1884675 -389.39004 0 583700 -389.39004 -389.39004 -0.42185313 0.021897324 -0.20646314 -1.0809936 -389.39004 0 583800 -389.39004 -389.39004 0.35514284 0.63573855 0.31232291 0.11736704 -389.39004 0 583900 -389.39004 -389.39004 0.0046959797 -0.0019492227 0.0089581519 0.0070790099 -389.39004 0 584000 -389.39004 -389.39004 -0.0013995925 -0.0027582646 -0.00029367404 -0.001146839 -389.39004 0 584100 -389.39004 -389.39004 -6.5205217e-06 6.737195e-05 -6.2045577e-05 -2.4887938e-05 -389.39004 0 584198 -389.39004 -389.39004 -3.1750795e-08 2.0168286e-06 -1.1543016e-05 9.4309345e-06 -389.39004 0 Loop time of 0.637349 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388691772 -389.390039733 -389.390039733 Force two-norm initial, final = 0.39687 1.91736e-08 Force max component initial, final = 0.373072 1.38928e-08 Final line search alpha, max atom move = 1 1.38928e-08 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53042 | 0.53042 | 0.53042 | 0.0 | 83.22 Neigh | 0.022223 | 0.022223 | 0.022223 | 0.0 | 3.49 Comm | 0.020193 | 0.020193 | 0.020193 | 0.0 | 3.17 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.12 Other | | 0.0636 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584198 -389.33754 -389.33754 123.81463 0.39130007 39.482204 331.5704 -389.33754 0 584200 -389.33766 -389.33766 2.9409665 42.859608 32.886901 -66.92361 -389.33766 0 584300 -389.33928 -389.33928 -0.30539015 -3.893652 3.2633043 -0.28582271 -389.33928 0 584400 -389.33928 -389.33928 -0.022073494 -0.24236629 0.16289083 0.013254988 -389.33928 0 584500 -389.33928 -389.33928 -0.0038131521 0.021639841 -0.020426497 -0.012652801 -389.33928 0 584600 -389.33928 -389.33928 -0.011241383 -0.0066716485 -0.014397426 -0.012655074 -389.33928 0 584700 -389.33928 -389.33928 3.6764884e-06 2.9379775e-05 -1.9337788e-05 9.8747847e-07 -389.33928 0 584800 -389.33928 -389.33928 -2.2394242e-09 -5.1169505e-09 1.6919519e-08 -1.8520841e-08 -389.33928 0 584820 -389.33928 -389.33928 9.8444848e-08 8.9153304e-08 1.2282993e-07 8.3351305e-08 -389.33928 0 Loop time of 0.520516 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337539384 -389.339281023 -389.339281023 Force two-norm initial, final = 0.429207 2.08632e-10 Force max component initial, final = 0.399055 1.47856e-10 Final line search alpha, max atom move = 1 1.47856e-10 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42559 | 0.42559 | 0.42559 | 0.0 | 81.76 Neigh | 0.028517 | 0.028517 | 0.028517 | 0.0 | 5.48 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 3.21 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.12 Other | | 0.04895 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 584820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584820 -389.27851 -389.27851 101.04813 -26.300177 22.277905 307.16667 -389.27851 0 584900 -389.28024 -389.28024 4.0829406 2.005999 5.7877606 4.4550622 -389.28024 0 585000 -389.28024 -389.28024 0.48383152 0.84617727 0.53157859 0.073738695 -389.28024 0 585100 -389.28024 -389.28024 0.16422719 0.30973715 0.17831296 0.0046314469 -389.28024 0 585200 -389.28024 -389.28024 -0.0037185634 0.041596238 -0.013423788 -0.03932814 -389.28024 0 585300 -389.28024 -389.28024 0.0034178416 0.003972491 0.0022398719 0.0040411619 -389.28024 0 585400 -389.28024 -389.28024 -0.00010272299 -0.00059413418 0.00014059325 0.00014537196 -389.28024 0 585500 -389.28024 -389.28024 9.7866996e-09 2.8090208e-06 -2.3277497e-07 -2.5468858e-06 -389.28024 0 585522 -389.28024 -389.28024 -3.2642767e-06 -4.5331098e-06 -3.0146351e-06 -2.2450852e-06 -389.28024 0 Loop time of 0.626606 on 1 procs for 702 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 = -389.27850764 -389.280244894 -389.280244894 Force two-norm initial, final = 0.402948 7.15048e-09 Force max component initial, final = 0.369736 5.45766e-09 Final line search alpha, max atom move = 1 5.45766e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.519 | 0.519 | 0.519 | 0.0 | 82.83 Neigh | 0.024525 | 0.024525 | 0.024525 | 0.0 | 3.91 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 3.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.12 Other | | 0.06214 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 48 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 : 585522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585522 -389.21735 -389.21735 113.90587 9.8260812 7.5279 324.36363 -389.21735 0 585600 -389.21911 -389.21911 -0.99802439 -1.5155668 -2.0801782 0.60167181 -389.21911 0 585700 -389.21912 -389.21912 -0.39079357 -0.074870716 -1.1682899 0.070779902 -389.21912 0 585800 -389.21912 -389.21912 -0.8821829 -1.1802604 -0.12120364 -1.3450847 -389.21912 0 585900 -389.21912 -389.21912 -0.03346205 -0.070446746 -0.011124215 -0.01881519 -389.21912 0 586000 -389.21912 -389.21912 -0.0038373569 -0.047272476 0.01390519 0.021855215 -389.21912 0 586100 -389.21912 -389.21912 -0.00058917408 -0.00076560939 0.00010519986 -0.0011071127 -389.21912 0 586200 -389.21912 -389.21912 -0.000128609 0.0002095705 -0.00035139648 -0.00024400103 -389.21912 0 586300 -389.21912 -389.21912 -1.6820414e-07 -4.4861372e-07 -6.5723505e-07 6.0123635e-07 -389.21912 0 586400 -389.21912 -389.21912 -7.6933153e-09 1.2423188e-08 -4.6474249e-08 1.0971115e-08 -389.21912 0 586423 -389.21912 -389.21912 2.9528751e-09 1.0067062e-08 -8.7280369e-09 7.5196004e-09 -389.21912 0 Loop time of 0.751728 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217353719 -389.219116677 -389.219116677 Force two-norm initial, final = 0.4189 2.08643e-11 Force max component initial, final = 0.390482 1.21212e-11 Final line search alpha, max atom move = 1 1.21212e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63218 | 0.63218 | 0.63218 | 0.0 | 84.10 Neigh | 0.021107 | 0.021107 | 0.021107 | 0.0 | 2.81 Comm | 0.023608 | 0.023608 | 0.023608 | 0.0 | 3.14 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.07378 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586423 -389.16141 -389.16141 157.98876 111.18684 -8.6466975 371.42612 -389.16141 0 586500 -389.16311 -389.16311 0.98412585 -2.3711349 3.5174846 1.8060279 -389.16311 0 586600 -389.16312 -389.16312 -0.39979522 -2.8299957 0.72961268 0.90099735 -389.16312 0 586700 -389.16312 -389.16312 0.34910388 -0.34862945 1.5262042 -0.13026315 -389.16312 0 586800 -389.16312 -389.16312 -0.19528004 -0.43078158 -0.1467662 -0.0082923423 -389.16312 0 586900 -389.16312 -389.16312 -0.082147663 -0.050279997 -0.14112962 -0.055033376 -389.16312 0 586917 -389.16312 -389.16312 0.017243382 0.012662697 0.025651784 0.013415665 -389.16312 0 Loop time of 0.446034 on 1 procs for 494 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161410168 -389.163119541 -389.163119541 Force two-norm initial, final = 0.486726 4.47348e-05 Force max component initial, final = 0.447205 3.08986e-05 Final line search alpha, max atom move = 1 3.08986e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36788 | 0.36788 | 0.36788 | 0.0 | 82.48 Neigh | 0.019048 | 0.019048 | 0.019048 | 0.0 | 4.27 Comm | 0.0143 | 0.0143 | 0.0143 | 0.0 | 3.21 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.04416 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586917 -389.1146 -389.1146 156.7466 129.36986 -16.235008 357.10496 -389.1146 0 587000 -389.11578 -389.11578 -1.9880592 -1.7864433 -2.0457941 -2.1319401 -389.11578 0 587100 -389.11579 -389.11579 -0.4785063 -0.064345011 -0.41581052 -0.95536338 -389.11579 0 587200 -389.11579 -389.11579 -0.053240649 -0.013140856 -0.043644985 -0.10293611 -389.11579 0 587300 -389.11579 -389.11579 0.0014565371 -0.038448663 0.0073757687 0.035442506 -389.11579 0 587334 -389.11579 -389.11579 0.00032034794 -0.001437944 -0.00013817854 0.0025371663 -389.11579 0 Loop time of 0.389987 on 1 procs for 417 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 = -389.114603886 -389.11579201 -389.11579201 Force two-norm initial, final = 0.468787 9.00931e-06 Force max component initial, final = 0.430054 3.05515e-06 Final line search alpha, max atom move = 1 3.05515e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3155 | 0.3155 | 0.3155 | 0.0 | 80.90 Neigh | 0.023353 | 0.023353 | 0.023353 | 0.0 | 5.99 Comm | 0.012721 | 0.012721 | 0.012721 | 0.0 | 3.26 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.12 Other | | 0.03785 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587334 -389.07932 -389.07932 139.2394 99.500093 -1.3535845 319.57168 -389.07932 0 587400 -389.08001 -389.08001 2.4290992 3.8215323 3.1494778 0.31628756 -389.08001 0 587500 -389.08003 -389.08003 0.33234079 0.29343732 0.1514557 0.55212934 -389.08003 0 587600 -389.08003 -389.08003 -0.027369157 0.090231163 -0.035447339 -0.13689129 -389.08003 0 587700 -389.08003 -389.08003 -0.0043295728 -0.009523184 -0.0095931507 0.0061276164 -389.08003 0 587800 -389.08003 -389.08003 -5.8675513e-06 -5.2468659e-06 -5.5977092e-06 -6.7580786e-06 -389.08003 0 587836 -389.08003 -389.08003 2.3553333e-09 -1.0967536e-08 6.9478277e-09 1.1085708e-08 -389.08003 0 Loop time of 0.447107 on 1 procs for 502 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 = -389.079322502 -389.080030003 -389.080030003 Force two-norm initial, final = 0.408373 6.41151e-11 Force max component initial, final = 0.384938 1.75348e-11 Final line search alpha, max atom move = 1 1.75348e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36897 | 0.36897 | 0.36897 | 0.0 | 82.52 Neigh | 0.019553 | 0.019553 | 0.019553 | 0.0 | 4.37 Comm | 0.014322 | 0.014322 | 0.014322 | 0.0 | 3.20 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04364 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587836 -389.05639 -389.05639 140.53182 94.220351 15.622609 311.7525 -389.05639 0 587900 -389.05689 -389.05689 4.2439321 3.3435454 -0.35932578 9.7475766 -389.05689 0 588000 -389.05691 -389.05691 0.2956975 -0.56539559 0.18017111 1.272317 -389.05691 0 588100 -389.05693 -389.05693 0.023517935 0.0034360816 0.079868375 -0.012750651 -389.05693 0 588200 -389.05693 -389.05693 -0.57763928 -0.78577101 -0.48074235 -0.46640449 -389.05693 0 588300 -389.05693 -389.05693 -0.0020879237 -0.001643531 0.00069342836 -0.0053136684 -389.05693 0 588400 -389.05693 -389.05693 -1.9110621e-06 -4.7972037e-05 1.4436961e-05 2.780189e-05 -389.05693 0 588500 -389.05693 -389.05693 4.4682164e-09 -2.699473e-08 4.6463084e-08 -6.0637049e-09 -389.05693 0 588556 -389.05693 -389.05693 4.7205492e-09 5.1641714e-09 6.1417743e-09 2.8557018e-09 -389.05693 0 Loop time of 0.644723 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 = -389.056387408 -389.056926353 -389.056926353 Force two-norm initial, final = 0.395636 1.06041e-11 Force max component initial, final = 0.375593 7.402e-12 Final line search alpha, max atom move = 1 7.402e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52898 | 0.52898 | 0.52898 | 0.0 | 82.05 Neigh | 0.030873 | 0.030873 | 0.030873 | 0.0 | 4.79 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 3.21 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.12 Other | | 0.06323 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588556 -389.04387 -389.04387 149.23574 82.252979 26.955722 338.49852 -389.04387 0 588600 -389.04442 -389.04442 38.142463 12.813686 77.256594 24.35711 -389.04442 0 588700 -389.04446 -389.04446 -0.6143324 -1.3039679 -0.42472668 -0.11430264 -389.04446 0 588800 -389.04446 -389.04446 0.41792266 0.36821141 0.32715811 0.55839846 -389.04446 0 588900 -389.04446 -389.04446 0.0041186448 0.0087057059 0.0217876 -0.018137371 -389.04446 0 589000 -389.04446 -389.04446 0.00032726296 0.00048524972 9.6710337e-05 0.00039982884 -389.04446 0 589100 -389.04446 -389.04446 2.5999862e-07 -5.7227632e-06 6.2366807e-06 2.6607831e-07 -389.04446 0 589200 -389.04446 -389.04446 2.607204e-08 1.8261569e-08 3.8986584e-08 2.0967966e-08 -389.04446 0 589258 -389.04446 -389.04446 5.4746154e-10 2.2853291e-09 7.1165128e-10 -1.3545958e-09 -389.04446 0 Loop time of 0.602011 on 1 procs for 702 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 = -389.043868756 -389.044456046 -389.044456046 Force two-norm initial, final = 0.42322 4.22525e-12 Force max component initial, final = 0.407893 2.75435e-12 Final line search alpha, max atom move = 1 2.75435e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49732 | 0.49732 | 0.49732 | 0.0 | 82.61 Neigh | 0.022953 | 0.022953 | 0.022953 | 0.0 | 3.81 Comm | 0.019659 | 0.019659 | 0.019659 | 0.0 | 3.27 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.12 Other | | 0.06119 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589258 -389.04167 -389.04167 147.08239 55.594515 37.590646 348.062 -389.04167 0 589300 -389.04225 -389.04225 -0.76423501 -2.3563254 -0.49497806 0.55859844 -389.04225 0 589400 -389.04228 -389.04228 -0.71531706 -0.12004289 -1.8659255 -0.15998282 -389.04228 0 589500 -389.04228 -389.04228 -0.49061103 -0.23493275 -0.69312535 -0.54377499 -389.04228 0 589600 -389.04228 -389.04228 -0.098103786 -0.072519923 -0.13913209 -0.08265934 -389.04228 0 589700 -389.04228 -389.04228 -0.0072053299 0.038909643 -0.035656679 -0.024868954 -389.04228 0 589800 -389.04228 -389.04228 -0.00021965328 -0.00010005097 -0.00029479157 -0.0002641173 -389.04228 0 589900 -389.04228 -389.04228 -1.7027235e-07 -2.1843011e-07 -3.3065607e-07 3.8269144e-08 -389.04228 0 590000 -389.04228 -389.04228 -2.5132531e-07 -7.9479364e-07 1.1078491e-07 -6.9967209e-08 -389.04228 0 590066 -389.04228 -389.04228 4.8534242e-09 4.3928026e-09 2.4263242e-09 7.7411457e-09 -389.04228 0 Loop time of 0.692241 on 1 procs for 808 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 = -389.041668782 -389.042282407 -389.042282407 Force two-norm initial, final = 0.429233 1.18887e-11 Force max component initial, final = 0.419501 9.32859e-12 Final line search alpha, max atom move = 1 9.32859e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57859 | 0.57859 | 0.57859 | 0.0 | 83.58 Neigh | 0.02115 | 0.02115 | 0.02115 | 0.0 | 3.06 Comm | 0.023001 | 0.023001 | 0.023001 | 0.0 | 3.32 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.03 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.12 Other | | 0.06848 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590066 -389.05142 -389.05142 137.77603 38.854549 54.130318 320.34321 -389.05142 0 590100 -389.05188 -389.05188 -8.1743032 0.52544153 -8.8831005 -16.16525 -389.05188 0 590200 -389.05193 -389.05193 -3.3883119 -4.9077459 -1.9427866 -3.3144031 -389.05193 0 590300 -389.05193 -389.05193 -0.45041237 0.80795086 -0.37254956 -1.7866384 -389.05193 0 590400 -389.05193 -389.05193 -0.62166026 -0.37356534 -1.4508348 -0.040580633 -389.05193 0 590500 -389.05193 -389.05193 -0.021150925 0.017035308 -0.23793263 0.15744455 -389.05193 0 590514 -389.05193 -389.05193 -0.008215411 -0.0088554219 -0.0080928084 -0.0076980027 -389.05193 0 Loop time of 0.401606 on 1 procs for 448 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.051419482 -389.051933734 -389.051933734 Force two-norm initial, final = 0.396043 2.00828e-05 Force max component initial, final = 0.386172 1.06778e-05 Final line search alpha, max atom move = 1 1.06778e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31784 | 0.31784 | 0.31784 | 0.0 | 79.14 Neigh | 0.031562 | 0.031562 | 0.031562 | 0.0 | 7.86 Comm | 0.013949 | 0.013949 | 0.013949 | 0.0 | 3.47 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.11 Other | | 0.03773 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590514 -389.07304 -389.07304 74.062527 -53.860193 73.411876 202.6359 -389.07304 0 590600 -389.07327 -389.07327 -0.97190079 -1.2457697 -1.0530573 -0.61687538 -389.07327 0 590700 -389.07327 -389.07327 0.015416265 -0.014366773 0.10886585 -0.048250279 -389.07327 0 590800 -389.07327 -389.07327 -0.0013884277 -0.0024848199 -0.00016384745 -0.0015166156 -389.07327 0 590900 -389.07327 -389.07327 -6.8612681e-06 -6.027767e-06 -7.320958e-06 -7.2350792e-06 -389.07327 0 591000 -389.07327 -389.07327 -5.2285123e-08 -4.956843e-08 -5.1577535e-08 -5.5709404e-08 -389.07327 0 591085 -389.07327 -389.07327 -5.7296872e-09 -5.015063e-09 -6.5029399e-09 -5.6710586e-09 -389.07327 0 Loop time of 0.519007 on 1 procs for 571 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 = -389.073036216 -389.073272264 -389.073272264 Force two-norm initial, final = 0.270502 1.2781e-11 Force max component initial, final = 0.244325 7.84136e-12 Final line search alpha, max atom move = 1 7.84136e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42327 | 0.42327 | 0.42327 | 0.0 | 81.55 Neigh | 0.025924 | 0.025924 | 0.025924 | 0.0 | 4.99 Comm | 0.017564 | 0.017564 | 0.017564 | 0.0 | 3.38 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.11 Other | | 0.05157 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591085 -389.1027 -389.1027 20.017115 -119.0155 91.933118 87.133727 -389.1027 0 591100 -389.10298 -389.10298 -5.0080361 7.0483133 -19.030128 -3.0422936 -389.10298 0 591200 -389.10299 -389.10299 0.013522776 -2.2439217 0.5111192 1.7733708 -389.10299 0 591300 -389.10299 -389.10299 -0.36035353 0.072159862 -0.45413579 -0.69908467 -389.10299 0 591400 -389.10299 -389.10299 0.3199873 0.29170398 0.3437748 0.32448314 -389.10299 0 591480 -389.10299 -389.10299 -0.053158139 -0.055865701 -0.060236975 -0.04337174 -389.10299 0 Loop time of 0.331429 on 1 procs for 395 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 = -389.102696626 -389.102992404 -389.102992404 Force two-norm initial, final = 0.219011 0.000114593 Force max component initial, final = 0.143515 7.26278e-05 Final line search alpha, max atom move = 1 7.26278e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27548 | 0.27548 | 0.27548 | 0.0 | 83.12 Neigh | 0.01188 | 0.01188 | 0.01188 | 0.0 | 3.58 Comm | 0.010967 | 0.010967 | 0.010967 | 0.0 | 3.31 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.11 Other | | 0.03266 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591480 -389.13832 -389.13832 -15.355165 -132.36799 101.5375 -15.235 -389.13832 0 591500 -389.13892 -389.13892 -1.566484 -8.709671 -1.2018659 5.2120848 -389.13892 0 591600 -389.13892 -389.13892 -0.79572515 -1.9111501 -0.50781055 0.031785137 -389.13892 0 591700 -389.13892 -389.13892 -0.58754742 -0.019306651 -0.80769371 -0.9356419 -389.13892 0 591800 -389.13892 -389.13892 -0.038188095 -0.090650948 0.028272892 -0.052186228 -389.13892 0 591900 -389.13892 -389.13892 -0.0010141057 0.0027914166 -0.0055796908 -0.00025404278 -389.13892 0 592000 -389.13892 -389.13892 -1.7258988e-07 -5.2821268e-06 3.2307334e-06 1.5336237e-06 -389.13892 0 592100 -389.13892 -389.13892 -1.2031331e-09 -2.0138518e-09 6.6538303e-09 -8.2493778e-09 -389.13892 0 592111 -389.13892 -389.13892 1.5933497e-09 2.5742489e-09 2.5469648e-09 -3.4116459e-10 -389.13892 0 Loop time of 0.533985 on 1 procs for 631 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138320562 -389.138924854 -389.138924854 Force two-norm initial, final = 0.220634 7.55025e-12 Force max component initial, final = 0.159618 3.10479e-12 Final line search alpha, max atom move = 1 3.10479e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45606 | 0.45606 | 0.45606 | 0.0 | 85.41 Neigh | 0.0044539 | 0.0044539 | 0.0044539 | 0.0 | 0.83 Comm | 0.017379 | 0.017379 | 0.017379 | 0.0 | 3.25 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.12 Other | | 0.05529 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592111 -389.17896 -389.17896 -57.046446 -127.26233 85.089066 -128.96607 -389.17896 0 592200 -389.18012 -389.18012 -2.9224159 -2.5632814 -7.1081649 0.90419865 -389.18012 0 592300 -389.18012 -389.18012 -0.42009238 -0.32184879 -0.10109554 -0.8373328 -389.18012 0 592400 -389.18012 -389.18012 -0.22479413 -0.76550404 0.33055259 -0.23943093 -389.18012 0 592500 -389.18012 -389.18012 0.0087945532 0.072165813 -0.024110635 -0.021671518 -389.18012 0 592600 -389.18012 -389.18012 0.043482943 0.01851771 0.063248213 0.048682906 -389.18012 0 592700 -389.18012 -389.18012 0.0010921225 0.00061578462 0.00027383775 0.0023867452 -389.18012 0 592800 -389.18012 -389.18012 0.00090738981 0.00092284484 0.0011545277 0.00064479694 -389.18012 0 592900 -389.18012 -389.18012 -1.8728091e-06 -8.5308817e-07 -2.9842541e-06 -1.781085e-06 -389.18012 0 593000 -389.18012 -389.18012 -1.8350116e-08 1.8041848e-09 -1.7735989e-08 -3.9118543e-08 -389.18012 0 593046 -389.18012 -389.18012 -2.4499202e-09 1.3769258e-09 -7.8181903e-09 -9.0849595e-10 -389.18012 0 Loop time of 0.778712 on 1 procs for 935 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 = -389.178955805 -389.1801207 -389.1801207 Force two-norm initial, final = 0.266728 1.01721e-11 Force max component initial, final = 0.155507 9.4238e-12 Final line search alpha, max atom move = 1 9.4238e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65881 | 0.65881 | 0.65881 | 0.0 | 84.60 Neigh | 0.014506 | 0.014506 | 0.014506 | 0.0 | 1.86 Comm | 0.025495 | 0.025495 | 0.025495 | 0.0 | 3.27 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.12 Other | | 0.07878 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593046 -389.22235 -389.22235 -73.953809 -90.987449 50.294315 -181.16829 -389.22235 0 593100 -389.22356 -389.22356 -5.0400015 -5.4164925 -4.7170926 -4.9864194 -389.22356 0 593200 -389.22358 -389.22358 -0.21760867 0.27023642 -1.3481373 0.42507486 -389.22358 0 593300 -389.22358 -389.22358 0.077392138 0.02306824 0.14705879 0.062049388 -389.22358 0 593400 -389.22358 -389.22358 0.00055561433 -0.0065108248 0.011387811 -0.0032101435 -389.22358 0 593485 -389.22358 -389.22358 0.00058067936 0.00046275706 0.00074014823 0.00053913279 -389.22358 0 Loop time of 0.393402 on 1 procs for 439 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22234834 -389.223583631 -389.223583631 Force two-norm initial, final = 0.274887 1.31198e-06 Force max component initial, final = 0.218424 8.9205e-07 Final line search alpha, max atom move = 1 8.9205e-07 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32225 | 0.32225 | 0.32225 | 0.0 | 81.91 Neigh | 0.01752 | 0.01752 | 0.01752 | 0.0 | 4.45 Comm | 0.013385 | 0.013385 | 0.013385 | 0.0 | 3.40 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03971 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593485 -389.26433 -389.26433 -85.764507 -57.975821 17.411506 -216.72921 -389.26433 0 593500 -389.2653 -389.2653 26.500895 51.753698 -19.0544 46.803388 -389.2653 0 593600 -389.26545 -389.26545 3.5616155 4.3547154 2.9860491 3.3440819 -389.26545 0 593700 -389.26546 -389.26546 0.20942679 0.15603028 0.22410017 0.24814993 -389.26546 0 593800 -389.26546 -389.26546 0.00071350393 0.0021329308 -0.00091359687 0.00092117783 -389.26546 0 593900 -389.26546 -389.26546 4.549812e-08 5.7169326e-07 -2.5128217e-09 -4.3268608e-07 -389.26546 0 594000 -389.26546 -389.26546 9.1506562e-09 1.2103232e-08 2.4359747e-08 -9.0110099e-09 -389.26546 0 594002 -389.26546 -389.26546 8.0080351e-09 8.6769488e-09 8.0562056e-09 7.290951e-09 -389.26546 0 Loop time of 0.423423 on 1 procs for 517 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.264328784 -389.265455386 -389.265455386 Force two-norm initial, final = 0.287745 1.83266e-11 Force max component initial, final = 0.261257 1.04579e-11 Final line search alpha, max atom move = 1 1.04579e-11 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34722 | 0.34722 | 0.34722 | 0.0 | 82.00 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 4.45 Comm | 0.01418 | 0.01418 | 0.01418 | 0.0 | 3.35 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.12 Other | | 0.04256 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594002 -389.30084 -389.30084 -61.452663 21.053256 6.5147013 -211.92595 -389.30084 0 594100 -389.30158 -389.30158 3.924543 2.1034185 3.3778119 6.2923986 -389.30158 0 594200 -389.30158 -389.30158 2.6985463 4.1072453 2.0807186 1.907675 -389.30158 0 594300 -389.30158 -389.30158 0.2313265 -1.1069712 1.0488666 0.7520841 -389.30158 0 594400 -389.30159 -389.30159 0.67113715 -1.6788462 0.65135953 3.0408981 -389.30159 0 594500 -389.30159 -389.30159 0.073792457 0.15662951 0.066162362 -0.0014145016 -389.30159 0 594600 -389.30159 -389.30159 0.0093960734 0.009401994 -0.011387478 0.030173704 -389.30159 0 594700 -389.30159 -389.30159 0.0027394475 0.0016872763 0.0033131766 0.0032178897 -389.30159 0 594800 -389.30159 -389.30159 3.9341678e-08 1.4765646e-06 1.8201187e-06 -3.1786583e-06 -389.30159 0 594900 -389.30159 -389.30159 -1.3107987e-08 -2.6813e-08 1.0782128e-09 -1.3589174e-08 -389.30159 0 595000 -389.30159 -389.30159 3.8546397e-09 6.159597e-09 5.0101322e-09 3.9418982e-10 -389.30159 0 595002 -389.30159 -389.30159 -7.0146807e-10 -1.9157982e-09 -1.0780055e-09 8.8939947e-10 -389.30159 0 Loop time of 0.854646 on 1 procs for 1000 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300838614 -389.301587629 -389.301587629 Force two-norm initial, final = 0.265815 3.10781e-12 Force max component initial, final = 0.255421 2.30841e-12 Final line search alpha, max atom move = 1 2.30841e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71538 | 0.71538 | 0.71538 | 0.0 | 83.71 Neigh | 0.023056 | 0.023056 | 0.023056 | 0.0 | 2.70 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 3.23 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.12 Other | | 0.08739 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595002 -389.32655 -389.32655 -20.873154 105.57058 9.0254552 -177.2155 -389.32655 0 595100 -389.32682 -389.32682 -7.1978871 -5.5561782 -0.26457945 -15.772904 -389.32682 0 595200 -389.32687 -389.32687 0.017276009 1.4245769 -0.76283052 -0.60991834 -389.32687 0 595300 -389.32687 -389.32687 -1.3050015 -1.1920005 -1.4171667 -1.3058371 -389.32687 0 595400 -389.32687 -389.32687 0.0066625696 0.014345972 0.027776006 -0.022134269 -389.32687 0 595500 -389.32687 -389.32687 -0.00034090021 0.0062208849 -0.0049914433 -0.0022521422 -389.32687 0 595600 -389.32687 -389.32687 -4.0558108e-05 -3.3969158e-05 -4.0253201e-05 -4.7451966e-05 -389.32687 0 595700 -389.32687 -389.32687 -1.3929362e-07 -7.742288e-06 3.8967312e-06 3.427676e-06 -389.32687 0 595800 -389.32687 -389.32687 7.5921165e-09 1.2249611e-08 2.203002e-09 8.3237369e-09 -389.32687 0 595900 -389.32687 -389.32687 -5.8636e-09 -3.3890041e-09 2.9737832e-10 -1.4499174e-08 -389.32687 0 595984 -389.32687 -389.32687 8.3072245e-10 2.28393e-09 1.2572443e-09 -1.0490069e-09 -389.32687 0 Loop time of 0.851296 on 1 procs for 982 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 = -389.326545184 -389.326873673 -389.326873673 Force two-norm initial, final = 0.251222 4.53032e-12 Force max component initial, final = 0.213557 2.75154e-12 Final line search alpha, max atom move = 1 2.75154e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68889 | 0.68889 | 0.68889 | 0.0 | 80.92 Neigh | 0.049987 | 0.049987 | 0.049987 | 0.0 | 5.87 Comm | 0.02802 | 0.02802 | 0.02802 | 0.0 | 3.29 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.12 Other | | 0.08323 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595984 -389.3364 -389.3364 3.2191408 142.63502 14.74979 -147.72739 -389.3364 0 596000 -389.33651 -389.33651 -31.951458 -51.762626 -20.077484 -24.014265 -389.33651 0 596100 -389.33655 -389.33655 1.6845841 2.5492873 0.76260556 1.7418595 -389.33655 0 596200 -389.33655 -389.33655 1.4089945 1.2158342 1.1935816 1.8175677 -389.33655 0 596300 -389.33655 -389.33655 0.55475311 0.57042348 0.38619395 0.70764189 -389.33655 0 596400 -389.33655 -389.33655 -0.00094308526 -0.00038613278 -0.002083268 -0.00035985505 -389.33655 0 596500 -389.33655 -389.33655 3.3087171e-05 3.0274428e-05 -9.5981865e-06 7.8585273e-05 -389.33655 0 596600 -389.33655 -389.33655 1.0400708e-06 4.7023262e-07 1.3857791e-06 1.2642007e-06 -389.33655 0 596700 -389.33655 -389.33655 -1.4498504e-07 -1.9015307e-07 -1.1244376e-07 -1.323583e-07 -389.33655 0 596794 -389.33655 -389.33655 4.1279986e-09 6.9237583e-09 1.7694454e-09 3.6907921e-09 -389.33655 0 Loop time of 0.713667 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336403451 -389.336551366 -389.336551366 Force two-norm initial, final = 0.24865 1.08868e-11 Force max component initial, final = 0.17801 8.341e-12 Final line search alpha, max atom move = 1 8.341e-12 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5973 | 0.5973 | 0.5973 | 0.0 | 83.69 Neigh | 0.017962 | 0.017962 | 0.017962 | 0.0 | 2.52 Comm | 0.023062 | 0.023062 | 0.023062 | 0.0 | 3.23 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.13 Other | | 0.07429 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 40 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596794 -389.32708 -389.32708 -2.1502991 105.43428 9.5317215 -121.4169 -389.32708 0 596800 -389.32719 -389.32719 -2.5763428 19.123567 -10.471385 -16.38121 -389.32719 0 596900 -389.32722 -389.32722 0.01411998 0.065516958 0.011518123 -0.034675141 -389.32722 0 597000 -389.32722 -389.32722 0.017520568 0.034137883 0.02057415 -0.0021503299 -389.32722 0 597100 -389.32722 -389.32722 0.054814467 0.098422032 0.02465531 0.041366059 -389.32722 0 597200 -389.32722 -389.32722 0.015381919 0.013016336 -0.0063359704 0.039465391 -389.32722 0 597300 -389.32722 -389.32722 5.4931188e-05 -3.2334787e-05 0.00010498052 9.2147827e-05 -389.32722 0 597400 -389.32722 -389.32722 2.0319177e-08 2.0821344e-08 8.2165033e-09 3.1919684e-08 -389.32722 0 597470 -389.32722 -389.32722 8.4961663e-09 1.8944983e-08 5.7796552e-09 7.6386092e-10 -389.32722 0 Loop time of 0.605507 on 1 procs for 676 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327081577 -389.327221986 -389.327221986 Force two-norm initial, final = 0.197488 2.9521e-11 Force max component initial, final = 0.146305 2.28242e-11 Final line search alpha, max atom move = 1 2.28242e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50937 | 0.50937 | 0.50937 | 0.0 | 84.12 Neigh | 0.012328 | 0.012328 | 0.012328 | 0.0 | 2.04 Comm | 0.019438 | 0.019438 | 0.019438 | 0.0 | 3.21 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.12 Other | | 0.0635 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597470 -389.29692 -389.29692 8.336925 54.227006 -9.0752636 -20.140967 -389.29692 0 597500 -389.29736 -389.29736 0.14235305 -0.26751249 -0.077784106 0.77235573 -389.29736 0 597600 -389.29736 -389.29736 0.010572113 0.0066405399 0.007523406 0.017552393 -389.29736 0 597700 -389.29736 -389.29736 0.0042307332 0.010455989 0.0069739772 -0.0047377662 -389.29736 0 597800 -389.29736 -389.29736 0.0001288588 6.9403475e-05 0.00024739282 6.9780117e-05 -389.29736 0 597900 -389.29736 -389.29736 3.2133539e-08 -8.2119527e-08 4.7099299e-08 1.3142085e-07 -389.29736 0 597907 -389.29736 -389.29736 -1.9287996e-06 -9.4738435e-07 -2.4434425e-06 -2.3955721e-06 -389.29736 0 Loop time of 0.347431 on 1 procs for 437 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 = -389.29691585 -389.297355926 -389.297355926 Force two-norm initial, final = 0.109915 4.2975e-09 Force max component initial, final = 0.065342 2.94431e-09 Final line search alpha, max atom move = 1 2.94431e-09 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29502 | 0.29502 | 0.29502 | 0.0 | 84.92 Neigh | 0.0057776 | 0.0057776 | 0.0057776 | 0.0 | 1.66 Comm | 0.011094 | 0.011094 | 0.011094 | 0.0 | 3.19 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.03 Modify | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.12 Other | | 0.03503 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597907 -389.24581 -389.24581 20.802855 -4.377828 -22.772726 89.559119 -389.24581 0 598000 -389.24692 -389.24692 0.69377729 1.0266762 -0.019133073 1.0737888 -389.24692 0 598100 -389.24692 -389.24692 -0.0020846439 -0.0032222252 -0.016245234 0.013213527 -389.24692 0 598200 -389.24692 -389.24692 0.0001377647 0.00042553978 -0.00080925735 0.00079701166 -389.24692 0 598300 -389.24692 -389.24692 1.9867755e-05 6.7419808e-06 -4.8978706e-05 0.00010183999 -389.24692 0 598400 -389.24692 -389.24692 7.8832435e-10 4.4885582e-09 6.3346741e-09 -8.4582593e-09 -389.24692 0 598500 -389.24692 -389.24692 2.3545548e-08 2.4890958e-08 1.159544e-08 3.4150247e-08 -389.24692 0 598600 -389.24692 -389.24692 -3.760489e-10 -1.061198e-09 2.3745656e-09 -2.4415143e-09 -389.24692 0 Loop time of 0.57812 on 1 procs for 693 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 = -389.245806232 -389.24691818 -389.24691818 Force two-norm initial, final = 0.173176 5.73424e-12 Force max component initial, final = 0.107918 2.94186e-12 Final line search alpha, max atom move = 1 2.94186e-12 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.486 | 0.486 | 0.486 | 0.0 | 84.07 Neigh | 0.01374 | 0.01374 | 0.01374 | 0.0 | 2.38 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 3.23 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.13 Other | | 0.05889 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 29 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598600 -389.1762 -389.1762 17.682805 -77.010987 -37.702036 167.76144 -389.1762 0 598700 -389.17799 -389.17799 0.60345631 1.5459693 1.7731194 -1.5087198 -389.17799 0 598800 -389.17799 -389.17799 0.26454399 0.61763255 0.66191367 -0.48591425 -389.17799 0 598900 -389.17799 -389.17799 0.47194086 0.073460591 0.29816394 1.0441981 -389.17799 0 599000 -389.17799 -389.17799 -0.00035541425 -2.8163997e-05 -0.0020510634 0.0010129847 -389.17799 0 599100 -389.17799 -389.17799 -0.00028477752 -0.0003277131 -0.0002138481 -0.00031277135 -389.17799 0 599200 -389.17799 -389.17799 -1.1050202e-05 -1.9630921e-05 -5.9590884e-06 -7.5605976e-06 -389.17799 0 599279 -389.17799 -389.17799 -1.686932e-08 4.1264285e-07 -7.4916703e-07 2.8591621e-07 -389.17799 0 Loop time of 0.543667 on 1 procs for 679 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.176201876 -389.177994577 -389.177994577 Force two-norm initial, final = 0.282201 1.09984e-09 Force max component initial, final = 0.202157 9.02781e-10 Final line search alpha, max atom move = 1 9.02781e-10 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46271 | 0.46271 | 0.46271 | 0.0 | 85.11 Neigh | 0.0081406 | 0.0081406 | 0.0081406 | 0.0 | 1.50 Comm | 0.017229 | 0.017229 | 0.017229 | 0.0 | 3.17 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.13 Other | | 0.05477 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 599279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599279 -389.09196 -389.09196 7.1220189 -142.78636 -60.655604 224.80802 -389.09196 0 599300 -389.09432 -389.09432 1.4876953 -31.366121 30.403323 5.425884 -389.09432 0 599400 -389.09438 -389.09438 -0.30635216 0.061728045 -0.49324693 -0.48753761 -389.09438 0 599500 -389.09438 -389.09438 -0.27775035 -0.39629449 -0.39138051 -0.04557606 -389.09438 0 599600 -389.09438 -389.09438 -0.21493809 0.10600632 -0.32042149 -0.4303991 -389.09438 0 599700 -389.09438 -389.09438 0.012653994 0.013553505 0.011730371 0.012678107 -389.09438 0 599800 -389.09438 -389.09438 5.993571e-05 6.0215751e-05 5.4317788e-05 6.5273589e-05 -389.09438 0 599900 -389.09438 -389.09438 3.5006201e-07 7.730056e-07 2.8222536e-07 -5.0449164e-09 -389.09438 0 600000 -389.09438 -389.09438 -4.7980431e-08 -5.4716611e-08 -4.5241838e-08 -4.3982843e-08 -389.09438 0 600100 -389.09438 -389.09438 6.5837517e-09 2.4293876e-10 6.5040475e-09 1.3004269e-08 -389.09438 0 600200 -389.09438 -389.09438 -2.7923175e-09 -2.245723e-09 -2.7255423e-09 -3.4056871e-09 -389.09438 0 600270 -389.09438 -389.09438 2.5032985e-10 -4.1790018e-11 5.612078e-10 2.3157177e-10 -389.09438 0 Loop time of 0.813464 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091955104 -389.094378394 -389.094378394 Force two-norm initial, final = 0.381595 1.2805e-12 Force max component initial, final = 0.270907 6.76301e-13 Final line search alpha, max atom move = 1 6.76301e-13 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 85.10 Neigh | 0.0070503 | 0.0070503 | 0.0070503 | 0.0 | 0.87 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 3.22 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.03 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.12 Other | | 0.08677 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600270 -388.99928 -388.99928 37.101815 -148.13563 -62.30404 321.74511 -388.99928 0 600300 -389.00261 -389.00261 -2.5315228 8.6760943 -2.6113268 -13.659336 -389.00261 0 600400 -389.0027 -389.0027 0.3189809 -0.66165562 1.3749725 0.24362581 -389.0027 0 600500 -389.0027 -389.0027 0.15583362 0.25044607 -0.027983005 0.24503778 -389.0027 0 600600 -389.0027 -389.0027 0.07993305 0.18211689 0.033417458 0.024264803 -389.0027 0 600700 -389.0027 -389.0027 0.00074730997 0.001469399 0.0070494241 -0.0062768932 -389.0027 0 600800 -389.0027 -389.0027 1.4381194e-08 1.6254567e-07 -9.8043088e-07 8.6102879e-07 -389.0027 0 600828 -389.0027 -389.0027 -4.4847974e-07 -5.891902e-07 -3.7467367e-07 -3.8157536e-07 -389.0027 0 Loop time of 0.461231 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 = -388.999279088 -389.002700902 -389.002700902 Force two-norm initial, final = 0.486227 9.79048e-10 Force max component initial, final = 0.387732 7.10273e-10 Final line search alpha, max atom move = 1 7.10273e-10 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37186 | 0.37186 | 0.37186 | 0.0 | 80.62 Neigh | 0.029609 | 0.029609 | 0.029609 | 0.0 | 6.42 Comm | 0.015235 | 0.015235 | 0.015235 | 0.0 | 3.30 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.11 Other | | 0.04388 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600828 -388.96339 -388.96339 116.56823 50.36078 -43.642033 342.98595 -388.96339 0 600900 -388.96456 -388.96456 1.9951996 -3.1247643 11.85685 -2.7464871 -388.96456 0 601000 -388.96456 -388.96456 0.84030875 0.45202253 0.015845627 2.0530581 -388.96456 0 601100 -388.96457 -388.96457 0.74682829 1.3060098 1.3230254 -0.38855033 -388.96457 0 601200 -388.96457 -388.96457 0.066894255 0.29584119 0.58204164 -0.67720007 -388.96457 0 601300 -388.96457 -388.96457 -0.0027225896 -0.0024994484 -0.0027013627 -0.0029669577 -388.96457 0 601400 -388.96457 -388.96457 2.48485e-05 2.287428e-05 1.5094369e-05 3.657685e-05 -388.96457 0 601500 -388.96457 -388.96457 -2.6360837e-07 -2.8534447e-07 -8.0895964e-08 -4.2458466e-07 -388.96457 0 601600 -388.96457 -388.96457 -1.1851134e-09 5.397466e-09 -4.3855651e-09 -4.5672412e-09 -388.96457 0 601676 -388.96457 -388.96457 -3.2640106e-09 -6.0262773e-09 -1.5960602e-09 -2.1696942e-09 -388.96457 0 Loop time of 0.705217 on 1 procs for 848 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.963390758 -388.964566036 -388.964566036 Force two-norm initial, final = 0.431939 8.34592e-12 Force max component initial, final = 0.413372 7.26466e-12 Final line search alpha, max atom move = 1 7.26466e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58548 | 0.58548 | 0.58548 | 0.0 | 83.02 Neigh | 0.026556 | 0.026556 | 0.026556 | 0.0 | 3.77 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 3.23 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06942 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601676 -388.86878 -388.86878 112.94104 -66.178873 -39.004955 444.00695 -388.86878 0 601700 -388.8731 -388.8731 5.7667283 -11.255906 -3.1283492 31.68444 -388.8731 0 601800 -388.87349 -388.87349 0.070649042 0.24458973 -0.019411692 -0.013230916 -388.87349 0 601900 -388.87349 -388.87349 0.097324544 -0.40162577 0.38049611 0.31310329 -388.87349 0 602000 -388.87349 -388.87349 0.25811724 0.21998724 0.29112876 0.26323572 -388.87349 0 602100 -388.87349 -388.87349 -0.0018239844 0.074823782 -0.059866213 -0.020429523 -388.87349 0 602145 -388.87349 -388.87349 0.00069494798 4.3164828e-05 0.0020525034 -1.0824253e-05 -388.87349 0 Loop time of 0.443155 on 1 procs for 469 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 = -388.86878439 -388.873487078 -388.873487078 Force two-norm initial, final = 0.591927 2.78546e-06 Force max component initial, final = 0.535229 2.47508e-06 Final line search alpha, max atom move = 1 2.47508e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35437 | 0.35437 | 0.35437 | 0.0 | 79.97 Neigh | 0.029039 | 0.029039 | 0.029039 | 0.0 | 6.55 Comm | 0.014923 | 0.014923 | 0.014923 | 0.0 | 3.37 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.12 Other | | 0.04419 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602145 -388.789 -388.789 210.79583 93.38241 3.9612034 535.04387 -388.789 0 602200 -388.79461 -388.79461 31.308077 40.17495 30.712926 23.036354 -388.79461 0 602300 -388.79486 -388.79486 -3.009412 -3.3992826 -2.8333834 -2.79557 -388.79486 0 602400 -388.79487 -388.79487 -0.16401041 1.0945006 0.047232784 -1.6337646 -388.79487 0 602500 -388.79487 -388.79487 -0.18046472 -0.18450323 -0.18070391 -0.17618702 -388.79487 0 602600 -388.79487 -388.79487 -0.0015486234 0.0078164916 -0.0069021029 -0.005560259 -388.79487 0 602700 -388.79487 -388.79487 5.0816234e-08 -7.2661829e-07 2.0546376e-06 -1.1755706e-06 -388.79487 0 602730 -388.79487 -388.79487 -9.4352467e-06 -1.7448983e-07 -9.4505222e-06 -1.8680728e-05 -388.79487 0 Loop time of 0.547921 on 1 procs for 585 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.78899681 -388.794874143 -388.794874143 Force two-norm initial, final = 0.696296 3.47702e-08 Force max component initial, final = 0.645169 2.25233e-08 Final line search alpha, max atom move = 1 2.25233e-08 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42537 | 0.42537 | 0.42537 | 0.0 | 77.63 Neigh | 0.051088 | 0.051088 | 0.051088 | 0.0 | 9.32 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 3.47 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.11 Other | | 0.05169 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 602730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602730 -388.72884 -388.72884 254.38012 237.40729 10.244506 515.48857 -388.72884 0 602800 -388.7343 -388.7343 -4.9374257 7.5004889 -13.211832 -9.1009344 -388.7343 0 602900 -388.73439 -388.73439 -0.29451935 -1.3347048 0.10158033 0.34956644 -388.73439 0 603000 -388.7344 -388.7344 -0.54321867 1.1485821 0.52553579 -3.3037739 -388.7344 0 603100 -388.7344 -388.7344 -1.0421479 -1.2876881 -1.1019524 -0.73680321 -388.7344 0 603200 -388.7344 -388.7344 -0.8811753 -0.59235375 -0.99207267 -1.0590995 -388.7344 0 603300 -388.7344 -388.7344 -0.40669522 -0.25972535 -0.49356817 -0.46679213 -388.7344 0 603400 -388.7344 -388.7344 -0.25884036 -0.13756025 -0.4039452 -0.23501564 -388.7344 0 603500 -388.7344 -388.7344 -0.0072603063 -0.012985205 -0.013149093 0.0043533787 -388.7344 0 603600 -388.7344 -388.7344 2.3551272e-06 1.0222801e-06 3.1578056e-06 2.8852959e-06 -388.7344 0 603700 -388.7344 -388.7344 1.2300784e-06 1.3560236e-06 1.1425937e-06 1.1916177e-06 -388.7344 0 603726 -388.7344 -388.7344 -1.0705109e-08 2.2666011e-08 3.1650325e-09 -5.7946371e-08 -388.7344 0 Loop time of 0.841715 on 1 procs for 996 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 = -388.728843395 -388.73439837 -388.73439837 Force two-norm initial, final = 0.715523 7.61879e-11 Force max component initial, final = 0.62194 6.99102e-11 Final line search alpha, max atom move = 1 6.99102e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7029 | 0.7029 | 0.7029 | 0.0 | 83.51 Neigh | 0.025955 | 0.025955 | 0.025955 | 0.0 | 3.08 Comm | 0.026915 | 0.026915 | 0.026915 | 0.0 | 3.20 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.12 Other | | 0.08474 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15430 ave 15430 max 15430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15430 Ave neighs/atom = 133.017 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 : 603726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603726 -388.68595 -388.68595 226.35534 255.38006 -12.756517 436.44248 -388.68595 0 603800 -388.69041 -388.69041 -21.699789 -68.649259 5.8212909 -2.2713989 -388.69041 0 603900 -388.69055 -388.69055 0.33962933 0.36337043 0.27626421 0.37925334 -388.69055 0 604000 -388.69055 -388.69055 0.33419905 0.15357886 0.7643796 0.084638687 -388.69055 0 604100 -388.69055 -388.69055 0.044606568 -0.15264236 0.36038523 -0.07392317 -388.69055 0 604200 -388.69055 -388.69055 0.00029862326 0.00042721265 0.00077195436 -0.00030329723 -388.69055 0 604300 -388.69055 -388.69055 -2.3688141e-06 4.0612734e-06 -2.5074507e-05 1.3906791e-05 -388.69055 0 604400 -388.69055 -388.69055 -4.6575118e-10 9.1538039e-10 3.7080476e-09 -6.0206815e-09 -388.69055 0 604492 -388.69055 -388.69055 7.9868602e-10 2.7539781e-09 -1.4238927e-10 -2.1553074e-10 -388.69055 0 Loop time of 0.613188 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.685954053 -388.690546361 -388.690546361 Force two-norm initial, final = 0.632562 7.39281e-12 Force max component initial, final = 0.526943 3.32698e-12 Final line search alpha, max atom move = 1 3.32698e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4993 | 0.4993 | 0.4993 | 0.0 | 81.43 Neigh | 0.035465 | 0.035465 | 0.035465 | 0.0 | 5.78 Comm | 0.020017 | 0.020017 | 0.020017 | 0.0 | 3.26 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.11 Other | | 0.05758 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 604492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604492 -388.65678 -388.65678 170.21277 213.36463 -42.400915 339.67459 -388.65678 0 604500 -388.65829 -388.65829 96.302788 55.047672 25.950234 207.91046 -388.65829 0 604600 -388.66028 -388.66028 -7.877314 -10.328129 -1.8173661 -11.486447 -388.66028 0 604700 -388.66031 -388.66031 0.1067495 0.36292711 -0.99643132 0.9537527 -388.66031 0 604800 -388.66031 -388.66031 1.2229093 1.2814622 1.3106452 1.0766206 -388.66031 0 604900 -388.66031 -388.66031 0.11759134 0.3037729 0.19183273 -0.14283161 -388.66031 0 605000 -388.66031 -388.66031 0.23101607 0.93335297 -0.5727886 0.33248383 -388.66031 0 605100 -388.66031 -388.66031 0.031225729 -0.050500427 0.086142808 0.058034808 -388.66031 0 605200 -388.66031 -388.66031 0.052165109 0.053325667 0.054863947 0.048305712 -388.66031 0 605300 -388.66031 -388.66031 -9.818307e-05 0.00023215629 -0.00037092196 -0.00015578354 -388.66031 0 605400 -388.66031 -388.66031 -2.4808078e-05 -3.7474761e-05 -7.6244963e-05 3.9295491e-05 -388.66031 0 605500 -388.66031 -388.66031 1.1509879e-05 1.1874121e-05 1.682722e-05 5.8282977e-06 -388.66031 0 605600 -388.66031 -388.66031 4.0364524e-07 5.3304705e-07 5.2978576e-07 1.4810291e-07 -388.66031 0 605659 -388.66031 -388.66031 1.0858159e-09 8.3521358e-09 -8.0609326e-09 2.9662445e-09 -388.66031 0 Loop time of 0.956165 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656781652 -388.660313731 -388.660313731 Force two-norm initial, final = 0.503111 1.91017e-11 Force max component initial, final = 0.410414 1.00972e-11 Final line search alpha, max atom move = 1 1.00972e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78134 | 0.78134 | 0.78134 | 0.0 | 81.72 Neigh | 0.051547 | 0.051547 | 0.051547 | 0.0 | 5.39 Comm | 0.031141 | 0.031141 | 0.031141 | 0.0 | 3.26 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.03 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.11 Other | | 0.09083 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 106 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605659 -388.64063 -388.64063 115.77639 183.92531 -53.410213 216.81407 -388.64063 0 605700 -388.64248 -388.64248 50.941609 76.737566 81.664569 -5.5773073 -388.64248 0 605800 -388.64284 -388.64284 -0.64954228 -0.88658465 -0.76564495 -0.29639723 -388.64284 0 605900 -388.64284 -388.64284 0.40661374 0.56970555 0.35327888 0.29685678 -388.64284 0 606000 -388.64284 -388.64284 0.06166289 0.23711546 -0.027660366 -0.024466423 -388.64284 0 606100 -388.64284 -388.64284 0.012602708 -0.21229231 0.17878024 0.071320195 -388.64284 0 606200 -388.64284 -388.64284 0.00018399174 0.00026024886 0.00010923495 0.00018249142 -388.64284 0 606300 -388.64284 -388.64284 0.00021963252 0.0006215569 1.7437398e-06 3.5596914e-05 -388.64284 0 606372 -388.64284 -388.64284 -1.5760662e-08 5.3552396e-07 -7.4141632e-07 1.5861037e-07 -388.64284 0 Loop time of 0.565002 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.640633073 -388.642837886 -388.642837886 Force two-norm initial, final = 0.360352 4.984e-09 Force max component initial, final = 0.262158 1.01642e-09 Final line search alpha, max atom move = 0.5 5.08211e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45311 | 0.45311 | 0.45311 | 0.0 | 80.20 Neigh | 0.041001 | 0.041001 | 0.041001 | 0.0 | 7.26 Comm | 0.018748 | 0.018748 | 0.018748 | 0.0 | 3.32 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.03 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.11 Other | | 0.05136 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606372 -388.63636 -388.63636 36.719611 106.48058 -42.670455 46.348713 -388.63636 0 606400 -388.63658 -388.63658 -10.570969 7.0613463 -25.112311 -13.661943 -388.63658 0 606500 -388.63664 -388.63664 0.091388098 0.092837128 -0.065596303 0.24692347 -388.63664 0 606600 -388.63664 -388.63664 0.36834334 0.37513201 0.40624944 0.32364856 -388.63664 0 606700 -388.63664 -388.63664 0.074221713 0.072166976 -0.02251353 0.1730117 -388.63664 0 606760 -388.63664 -388.63664 -0.0026959851 -0.002904815 -0.0036451382 -0.0015380022 -388.63664 0 Loop time of 0.289575 on 1 procs for 388 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636364223 -388.636642985 -388.636642985 Force two-norm initial, final = 0.153817 1.54097e-05 Force max component initial, final = 0.128831 4.41176e-06 Final line search alpha, max atom move = 1 4.41176e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2463 | 0.2463 | 0.2463 | 0.0 | 85.06 Neigh | 0.0054328 | 0.0054328 | 0.0054328 | 0.0 | 1.88 Comm | 0.0092015 | 0.0092015 | 0.0092015 | 0.0 | 3.18 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.03 Modify | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.12 Other | | 0.0282 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 606760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606760 -388.64113 -388.64113 -42.923354 -14.700982 -23.20449 -90.864589 -388.64113 0 606800 -388.64125 -388.64125 -0.34393202 2.5399415 0.95405733 -4.5257949 -388.64125 0 606900 -388.64128 -388.64128 0.43843164 0.44048759 0.49118272 0.38362462 -388.64128 0 607000 -388.64128 -388.64128 0.064001019 0.15308934 0.15309254 -0.11417882 -388.64128 0 607100 -388.64128 -388.64128 0.23705353 0.1975488 0.24191093 0.27170086 -388.64128 0 607200 -388.64128 -388.64128 -0.0086153538 -0.028457897 0.0046739956 -0.0020621602 -388.64128 0 607270 -388.64128 -388.64128 -0.00035409105 -0.0028399587 0.0011396481 0.00063803742 -388.64128 0 Loop time of 0.415281 on 1 procs for 510 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 = -388.641134501 -388.641280488 -388.641280488 Force two-norm initial, final = 0.115807 3.97199e-06 Force max component initial, final = 0.109961 3.43615e-06 Final line search alpha, max atom move = 1 3.43615e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34124 | 0.34124 | 0.34124 | 0.0 | 82.17 Neigh | 0.020934 | 0.020934 | 0.020934 | 0.0 | 5.04 Comm | 0.013913 | 0.013913 | 0.013913 | 0.0 | 3.35 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.11 Other | | 0.03864 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 607270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607270 -388.65584 -388.65584 -104.20492 -124.62818 -1.3974047 -186.58919 -388.65584 0 607300 -388.65661 -388.65661 -58.898169 -43.259281 -117.53153 -15.9037 -388.65661 0 607400 -388.65689 -388.65689 -1.7182152 -2.9816387 4.6650266 -6.8380334 -388.65689 0 607500 -388.65691 -388.65691 1.3018531 -0.2011773 0.21224026 3.8944963 -388.65691 0 607600 -388.65691 -388.65691 -1.2663391 -0.94556695 -0.43193791 -2.4215125 -388.65691 0 607700 -388.65691 -388.65691 0.71523416 1.0543292 0.73262636 0.3587469 -388.65691 0 607800 -388.65691 -388.65691 0.13733156 0.10004608 0.23777946 0.07416916 -388.65691 0 607813 -388.65691 -388.65691 -0.02234347 0.010472309 -0.043098363 -0.034404356 -388.65691 0 Loop time of 0.624727 on 1 procs for 543 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 = -388.655839904 -388.656913655 -388.656913655 Force two-norm initial, final = 0.277717 0.000134675 Force max component initial, final = 0.225764 5.21202e-05 Final line search alpha, max atom move = 1 5.21202e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44085 | 0.44085 | 0.44085 | 0.0 | 70.57 Neigh | 0.11086 | 0.11086 | 0.11086 | 0.0 | 17.74 Comm | 0.022553 | 0.022553 | 0.022553 | 0.0 | 3.61 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.10 Other | | 0.04971 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 236 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 : 607813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607813 -388.6803 -388.6803 -136.24052 -183.4818 18.025916 -243.26567 -388.6803 0 607900 -388.68237 -388.68237 20.887718 20.757087 22.00727 19.898796 -388.68237 0 608000 -388.68239 -388.68239 -1.8730195 -1.9777768 -1.9725956 -1.668686 -388.68239 0 608100 -388.68239 -388.68239 -0.47709917 -0.81337525 -0.5753791 -0.04254316 -388.68239 0 608200 -388.68239 -388.68239 0.0051338062 0.011105538 -0.016460211 0.020756091 -388.68239 0 608300 -388.68239 -388.68239 0.005203802 0.0045117438 0.0073929556 0.0037067066 -388.68239 0 608400 -388.68239 -388.68239 0.00046999939 0.0016027998 0.00048902244 -0.00068182408 -388.68239 0 608500 -388.68239 -388.68239 1.009201e-06 3.9166592e-08 3.3533854e-06 -3.6494913e-07 -388.68239 0 608553 -388.68239 -388.68239 -3.7150762e-08 -2.2862685e-07 -2.2731812e-07 3.4449268e-07 -388.68239 0 Loop time of 0.704943 on 1 procs for 740 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 = -388.680299767 -388.682394208 -388.682394208 Force two-norm initial, final = 0.381814 1.15211e-09 Force max component initial, final = 0.294222 4.16661e-10 Final line search alpha, max atom move = 1 4.16661e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57863 | 0.57863 | 0.57863 | 0.0 | 82.08 Neigh | 0.030859 | 0.030859 | 0.030859 | 0.0 | 4.38 Comm | 0.023808 | 0.023808 | 0.023808 | 0.0 | 3.38 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.12 Other | | 0.07063 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608553 -388.71285 -388.71285 -149.83497 -191.81796 17.006799 -274.69376 -388.71285 0 608600 -388.71527 -388.71527 -8.1019543 -14.856452 -5.170874 -4.2785367 -388.71527 0 608700 -388.7154 -388.7154 9.4234676 9.774911 7.5771181 10.918374 -388.7154 0 608800 -388.7154 -388.7154 1.916755 1.1600425 1.5233424 3.0668799 -388.7154 0 608900 -388.7154 -388.7154 1.0018035 0.60486696 0.55390738 1.8466363 -388.7154 0 609000 -388.7154 -388.7154 -0.11824661 -0.16035042 -0.093769127 -0.10062029 -388.7154 0 609100 -388.7154 -388.7154 -0.0011452977 0.0046383898 -0.0087230406 0.00064875777 -388.7154 0 609200 -388.7154 -388.7154 -0.00034097842 -0.00057674285 -0.00018021275 -0.00026597966 -388.7154 0 609300 -388.7154 -388.7154 -3.2198274e-07 -3.5138181e-07 -3.978625e-07 -2.167039e-07 -388.7154 0 609400 -388.7154 -388.7154 -1.4134759e-08 -2.4368054e-08 -2.3663433e-08 5.6272089e-09 -388.7154 0 609401 -388.7154 -388.7154 4.0903895e-08 4.1547671e-08 4.1584578e-08 3.9579436e-08 -388.7154 0 Loop time of 0.824917 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 = -388.712852934 -388.715400038 -388.715400038 Force two-norm initial, final = 0.422158 9.94752e-11 Force max component initial, final = 0.33208 5.02409e-11 Final line search alpha, max atom move = 1 5.02409e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6661 | 0.6661 | 0.6661 | 0.0 | 80.75 Neigh | 0.047084 | 0.047084 | 0.047084 | 0.0 | 5.71 Comm | 0.028277 | 0.028277 | 0.028277 | 0.0 | 3.43 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.11 Other | | 0.08235 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 89 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609401 -388.7544 -388.7544 -207.96741 -222.77996 -8.2478239 -392.87445 -388.7544 0 609500 -388.75834 -388.75834 12.142192 16.153904 12.255723 8.0169505 -388.75834 0 609600 -388.75837 -388.75837 -1.6553845 -0.96709619 -1.6140972 -2.38496 -388.75837 0 609700 -388.75837 -388.75837 -0.47152326 -1.0031038 0.14019217 -0.55165811 -388.75837 0 609800 -388.75837 -388.75837 -0.0058956461 0.0041235387 -0.0097524464 -0.01205803 -388.75837 0 609900 -388.75837 -388.75837 -0.00039298694 -0.00027455803 -0.00028290194 -0.00062150087 -388.75837 0 610000 -388.75837 -388.75837 -1.0257515e-05 7.5050718e-06 -3.54348e-05 -2.842818e-06 -388.75837 0 610100 -388.75837 -388.75837 -9.2250978e-09 5.0571961e-09 5.4759403e-08 -8.7491892e-08 -388.75837 0 610200 -388.75837 -388.75837 -8.1578056e-09 1.4767337e-09 -1.0461246e-08 -1.5488904e-08 -388.75837 0 610254 -388.75837 -388.75837 6.2539169e-09 1.38827e-08 6.5125944e-09 -1.6335441e-09 -388.75837 0 Loop time of 0.823007 on 1 procs for 853 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.7544019 -388.758368191 -388.758368191 Force two-norm initial, final = 0.565081 2.12081e-11 Force max component initial, final = 0.474726 1.67678e-11 Final line search alpha, max atom move = 1 1.67678e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67632 | 0.67632 | 0.67632 | 0.0 | 82.18 Neigh | 0.034228 | 0.034228 | 0.034228 | 0.0 | 4.16 Comm | 0.027596 | 0.027596 | 0.027596 | 0.0 | 3.35 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.12 Other | | 0.08371 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 610254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610254 -388.81203 -388.81203 -276.76433 -225.65797 -36.995543 -567.63947 -388.81203 0 610300 -388.81789 -388.81789 -6.5192953 -20.011361 -12.817086 13.270561 -388.81789 0 610400 -388.81853 -388.81853 -0.40768658 16.005212 -0.47183173 -16.75644 -388.81853 0 610500 -388.81855 -388.81855 -1.2686534 -0.93109533 -0.41121572 -2.4636491 -388.81855 0 610600 -388.81855 -388.81855 0.61279477 -1.0155289 1.3920418 1.4618714 -388.81855 0 610700 -388.81855 -388.81855 -0.33685036 -0.053044337 -0.60566894 -0.35183781 -388.81855 0 610800 -388.81855 -388.81855 -0.28521984 -0.46177352 -0.065058143 -0.32882785 -388.81855 0 610900 -388.81855 -388.81855 -0.1063482 0.029765641 -0.21129254 -0.13751771 -388.81855 0 611000 -388.81855 -388.81855 -0.0040324705 -0.023245752 0.0027789461 0.0083693943 -388.81855 0 611100 -388.81855 -388.81855 9.0762898e-05 -0.0017840483 0.0011550925 0.00090124445 -388.81855 0 611200 -388.81855 -388.81855 0.00015303511 0.00045201232 1.7717963e-05 -1.0624954e-05 -388.81855 0 611300 -388.81855 -388.81855 0.00010417647 -0.0004677106 0.00085673473 -7.6494714e-05 -388.81855 0 611400 -388.81855 -388.81855 7.9992051e-09 -1.3561024e-08 1.8049418e-08 1.9509221e-08 -388.81855 0 611500 -388.81855 -388.81855 -1.00671e-08 5.5454043e-09 -1.5760553e-08 -1.9986152e-08 -388.81855 0 611512 -388.81855 -388.81855 3.0153083e-09 2.8762879e-09 2.7584123e-09 3.4112248e-09 -388.81855 0 Loop time of 1.27358 on 1 procs for 1258 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 = -388.812025069 -388.818554669 -388.818554669 Force two-norm initial, final = 0.762208 7.19689e-12 Force max component initial, final = 0.685488 4.11968e-12 Final line search alpha, max atom move = 1 4.11968e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0123 | 1.0123 | 1.0123 | 0.0 | 79.49 Neigh | 0.089316 | 0.089316 | 0.089316 | 0.0 | 7.01 Comm | 0.043903 | 0.043903 | 0.043903 | 0.0 | 3.45 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0014617 | 0.0014617 | 0.0014617 | 0.0 | 0.11 Other | | 0.1263 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 173 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 : 611512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611512 -388.89232 -388.89232 -288.42001 -128.74021 -42.869619 -693.65021 -388.89232 0 611600 -388.90028 -388.90028 1.7496301 0.73625857 2.8610986 1.6515332 -388.90028 0 611700 -388.90033 -388.90033 -1.8602246 -2.8188493 -0.49063175 -2.2711926 -388.90033 0 611800 -388.90033 -388.90033 -0.53379409 -1.4435089 -1.1591871 1.0013137 -388.90033 0 611900 -388.90033 -388.90033 -0.051575745 -1.1324388 0.29832268 0.67938887 -388.90033 0 612000 -388.90033 -388.90033 -0.0017917248 -0.0079139504 0.0021022753 0.0004365007 -388.90033 0 612100 -388.90033 -388.90033 -0.0013082805 -0.002109889 -0.00015166374 -0.0016632888 -388.90033 0 612200 -388.90033 -388.90033 -7.5258721e-06 -3.844335e-06 -1.6258516e-05 -2.4747649e-06 -388.90033 0 612300 -388.90033 -388.90033 5.6364335e-08 5.529804e-08 4.1693077e-08 7.2101887e-08 -388.90033 0 612400 -388.90033 -388.90033 5.9400398e-10 -8.8806015e-10 -3.0951495e-09 5.7652216e-09 -388.90033 0 612500 -388.90033 -388.90033 -3.346426e-09 5.940608e-11 -5.094438e-09 -5.004246e-09 -388.90033 0 612595 -388.90033 -388.90033 5.1847307e-10 1.0607673e-09 4.6526503e-10 2.9386916e-11 -388.90033 0 Loop time of 1.05724 on 1 procs for 1083 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 = -388.892321685 -388.900332612 -388.900332612 Force two-norm initial, final = 0.881944 1.55901e-12 Force max component initial, final = 0.837027 1.27908e-12 Final line search alpha, max atom move = 1 1.27908e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85871 | 0.85871 | 0.85871 | 0.0 | 81.22 Neigh | 0.054613 | 0.054613 | 0.054613 | 0.0 | 5.17 Comm | 0.036348 | 0.036348 | 0.036348 | 0.0 | 3.44 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.12 Other | | 0.106 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 612595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612595 -388.99113 -388.99113 -228.42242 -5.7198543 -1.5381094 -678.00931 -388.99113 0 612600 -388.99547 -388.99547 130.14844 9.6544499 19.194281 361.59658 -388.99547 0 612700 -388.99801 -388.99801 -7.5506342 5.1516275 -8.3606103 -19.44292 -388.99801 0 612800 -388.99804 -388.99804 -0.29358744 -1.3249249 -0.21378234 0.65794489 -388.99804 0 612900 -388.99804 -388.99804 0.53323908 0.43223679 0.58517812 0.58230233 -388.99804 0 613000 -388.99804 -388.99804 -0.00014636957 0.015920412 -0.0038982727 -0.012461248 -388.99804 0 613100 -388.99804 -388.99804 -2.4646237e-05 -4.3774351e-06 -7.0680473e-05 1.1191956e-06 -388.99804 0 613139 -388.99804 -388.99804 2.5691465e-08 2.6501981e-08 6.1363645e-08 -1.0791231e-08 -388.99804 0 Loop time of 0.559197 on 1 procs for 544 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991131107 -388.998042509 -388.998042509 Force two-norm initial, final = 0.850498 7.02983e-10 Force max component initial, final = 0.817594 1.50608e-10 Final line search alpha, max atom move = 1 1.50608e-10 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43005 | 0.43005 | 0.43005 | 0.0 | 76.91 Neigh | 0.055162 | 0.055162 | 0.055162 | 0.0 | 9.86 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 3.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.05341 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 613139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613139 -389.09634 -389.09634 -187.81824 44.576594 16.280081 -624.3114 -389.09634 0 613200 -389.10199 -389.10199 39.079155 56.223235 20.048661 40.965569 -389.10199 0 613300 -389.10208 -389.10208 0.17993291 0.063657908 0.20495701 0.27118382 -389.10208 0 613400 -389.10208 -389.10208 -0.07191993 0.033930414 -0.076011616 -0.17367859 -389.10208 0 613500 -389.10208 -389.10208 0.00021211217 -0.0021166012 0.0026331574 0.00011978036 -389.10208 0 613600 -389.10208 -389.10208 -1.6321978e-05 -1.8447701e-05 -3.0222549e-05 -2.9568322e-07 -389.10208 0 613700 -389.10208 -389.10208 2.597293e-09 4.0281834e-06 -3.8558587e-06 -1.6453288e-07 -389.10208 0 613800 -389.10208 -389.10208 1.4945556e-08 1.6756967e-08 -1.0336732e-08 3.8416434e-08 -389.10208 0 613873 -389.10208 -389.10208 2.0216831e-09 1.3223516e-09 1.9992542e-09 2.7434434e-09 -389.10208 0 Loop time of 0.686669 on 1 procs for 734 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 = -389.096339487 -389.102084424 -389.102084424 Force two-norm initial, final = 0.789841 6.1619e-12 Force max component initial, final = 0.752499 3.30802e-12 Final line search alpha, max atom move = 1 3.30802e-12 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56339 | 0.56339 | 0.56339 | 0.0 | 82.05 Neigh | 0.032468 | 0.032468 | 0.032468 | 0.0 | 4.73 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 3.24 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.12 Other | | 0.06762 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613873 -389.19818 -389.19818 -172.9141 39.947785 3.9705825 -562.66068 -389.19818 0 613900 -389.20262 -389.20262 36.457056 39.82773 28.361152 41.182286 -389.20262 0 614000 -389.20281 -389.20281 -0.9896483 -1.6387723 -0.12028667 -1.2098859 -389.20281 0 614100 -389.20282 -389.20282 -0.018800874 -0.096055702 0.71252001 -0.67286693 -389.20282 0 614200 -389.20282 -389.20282 0.0021746293 0.0022386309 0.00053633577 0.0037489213 -389.20282 0 614300 -389.20282 -389.20282 -1.105641e-07 2.0295225e-07 1.4420571e-08 -5.4906512e-07 -389.20282 0 614400 -389.20282 -389.20282 4.8461546e-08 5.5964292e-08 4.5212621e-08 4.4207724e-08 -389.20282 0 614462 -389.20282 -389.20282 2.6255622e-09 4.3027721e-09 3.9658001e-10 3.1773345e-09 -389.20282 0 Loop time of 0.579807 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.198177404 -389.202816836 -389.202816836 Force two-norm initial, final = 0.713157 8.21287e-12 Force max component initial, final = 0.677983 5.18188e-12 Final line search alpha, max atom move = 1 5.18188e-12 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47211 | 0.47211 | 0.47211 | 0.0 | 81.42 Neigh | 0.029302 | 0.029302 | 0.029302 | 0.0 | 5.05 Comm | 0.019007 | 0.019007 | 0.019007 | 0.0 | 3.28 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.13 Other | | 0.05852 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614462 -389.28933 -389.28933 -203.97304 -21.856543 -34.981442 -555.08115 -389.28933 0 614500 -389.29348 -389.29348 -1.8809291 -2.0075236 -3.0929545 -0.54230917 -389.29348 0 614600 -389.29366 -389.29366 -1.0045146 -2.4197074 0.54395276 -1.137789 -389.29366 0 614700 -389.29366 -389.29366 0.28788251 0.49753849 0.18477564 0.18133341 -389.29366 0 614800 -389.29366 -389.29366 -0.34528856 -0.25203473 -0.30170184 -0.48212913 -389.29366 0 614900 -389.29366 -389.29366 -0.016110474 -0.019249059 -0.014443554 -0.014638809 -389.29366 0 615000 -389.29366 -389.29366 -0.00027137531 -0.00012638415 -0.00025699761 -0.00043074417 -389.29366 0 615100 -389.29366 -389.29366 -6.492534e-08 -3.7262008e-07 -4.4793677e-09 1.8232343e-07 -389.29366 0 615145 -389.29366 -389.29366 -1.9389867e-07 -7.2287922e-07 2.3853273e-07 -9.7349529e-08 -389.29366 0 Loop time of 0.668912 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289327843 -389.293661166 -389.293661166 Force two-norm initial, final = 0.700562 9.28573e-10 Force max component initial, final = 0.668682 8.7035e-10 Final line search alpha, max atom move = 1 8.7035e-10 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54375 | 0.54375 | 0.54375 | 0.0 | 81.29 Neigh | 0.035134 | 0.035134 | 0.035134 | 0.0 | 5.25 Comm | 0.021958 | 0.021958 | 0.021958 | 0.0 | 3.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.12 Other | | 0.06712 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615145 -389.36667 -389.36667 -230.04687 -92.070028 -61.12953 -536.94104 -389.36667 0 615200 -389.37042 -389.37042 -6.7672322 -3.6629984 -13.231709 -3.4069896 -389.37042 0 615300 -389.37052 -389.37052 -0.28656292 0.3196886 -1.2022764 0.022899009 -389.37052 0 615400 -389.37052 -389.37052 -0.40280107 0.80978369 -2.3579541 0.33976719 -389.37052 0 615500 -389.37052 -389.37052 2.7215375 2.7459429 2.7314165 2.6872531 -389.37052 0 615600 -389.37052 -389.37052 0.20647599 0.17433152 0.28807181 0.15702464 -389.37052 0 615700 -389.37052 -389.37052 0.0052360794 -0.0044822648 0.036540748 -0.016350245 -389.37052 0 615800 -389.37052 -389.37052 0.087904452 0.074891628 0.076556095 0.11226563 -389.37052 0 615900 -389.37052 -389.37052 7.1062621e-05 -0.0043863697 -0.0020928069 0.0066923645 -389.37052 0 616000 -389.37052 -389.37052 2.0210666e-05 1.8604424e-05 2.5210987e-05 1.6816587e-05 -389.37052 0 616100 -389.37052 -389.37052 -5.2224148e-08 -5.8214873e-08 -4.3674e-08 -5.4783572e-08 -389.37052 0 616192 -389.37052 -389.37052 3.6520968e-09 3.8300862e-09 5.6122511e-09 1.513953e-09 -389.37052 0 Loop time of 1.00842 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36667141 -389.370523531 -389.370523531 Force two-norm initial, final = 0.684923 9.57371e-12 Force max component initial, final = 0.64664 6.75602e-12 Final line search alpha, max atom move = 1 6.75602e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8396 | 0.8396 | 0.8396 | 0.0 | 83.26 Neigh | 0.031619 | 0.031619 | 0.031619 | 0.0 | 3.14 Comm | 0.032053 | 0.032053 | 0.032053 | 0.0 | 3.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.0011678 | 0.0011678 | 0.0011678 | 0.0 | 0.12 Other | | 0.1038 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616192 -389.42637 -389.42637 -224.08035 -141.0152 -70.424059 -460.80179 -389.42637 0 616200 -389.42829 -389.42829 203.76719 203.62363 370.1808 37.497143 -389.42829 0 616300 -389.4291 -389.4291 -7.7772444 -9.3379548 -7.2806488 -6.7131298 -389.4291 0 616400 -389.42911 -389.42911 0.56323779 2.0241532 -2.1384122 1.8039724 -389.42911 0 616500 -389.42911 -389.42911 0.97234362 0.97296795 0.26849694 1.675566 -389.42911 0 616600 -389.42911 -389.42911 0.010921074 0.019105394 0.037438098 -0.023780269 -389.42911 0 616700 -389.42911 -389.42911 -1.2148968e-05 2.119054e-05 -1.1366241e-05 -4.6271202e-05 -389.42911 0 616800 -389.42911 -389.42911 -5.7694163e-06 -6.2408961e-06 -5.6125251e-06 -5.4548277e-06 -389.42911 0 616896 -389.42911 -389.42911 -4.314423e-08 -3.5489774e-08 -5.605835e-08 -3.7884567e-08 -389.42911 0 Loop time of 0.696552 on 1 procs for 704 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 = -389.426369812 -389.429111285 -389.429111285 Force two-norm initial, final = 0.604793 9.20702e-11 Force max component initial, final = 0.55476 6.74609e-11 Final line search alpha, max atom move = 1 6.74609e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55966 | 0.55966 | 0.55966 | 0.0 | 80.35 Neigh | 0.043614 | 0.043614 | 0.043614 | 0.0 | 6.26 Comm | 0.022898 | 0.022898 | 0.022898 | 0.0 | 3.29 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.14 Other | | 0.06929 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616896 -389.46392 -389.46392 -172.67146 -167.39131 -60.832737 -289.79032 -389.46392 0 616900 -389.46463 -389.46463 -81.616907 1.9853784 -163.59819 -83.237904 -389.46463 0 617000 -389.46509 -389.46509 0.92616615 -1.3515029 3.4158909 0.71411047 -389.46509 0 617100 -389.46509 -389.46509 -0.081400866 0.41697909 0.64343243 -1.3046141 -389.46509 0 617200 -389.46509 -389.46509 -0.23311779 -0.276232 -0.19758322 -0.22553815 -389.46509 0 617300 -389.46509 -389.46509 0.013035135 0.045411654 0.012711516 -0.019017765 -389.46509 0 617400 -389.46509 -389.46509 -5.4457121e-05 -3.7763806e-05 -0.0001187968 -6.8107583e-06 -389.46509 0 617500 -389.46509 -389.46509 2.6565425e-07 -6.5825178e-07 7.9480934e-07 6.604052e-07 -389.46509 0 617600 -389.46509 -389.46509 3.8479279e-08 -7.5766281e-08 2.0271486e-07 -1.151074e-08 -389.46509 0 617669 -389.46509 -389.46509 -1.9303524e-08 -1.2689299e-08 -5.7635982e-09 -3.9457676e-08 -389.46509 0 Loop time of 0.769018 on 1 procs for 773 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 = -389.463924143 -389.46509094 -389.46509094 Force two-norm initial, final = 0.420595 5.19928e-11 Force max component initial, final = 0.348767 4.749e-11 Final line search alpha, max atom move = 1 4.749e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63492 | 0.63492 | 0.63492 | 0.0 | 82.56 Neigh | 0.029754 | 0.029754 | 0.029754 | 0.0 | 3.87 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 3.22 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.12 Other | | 0.07848 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617669 -389.47634 -389.47634 -59.644301 -144.65568 -15.224499 -19.052725 -389.47634 0 617700 -389.47636 -389.47636 -0.070925247 -0.060730608 -0.027385353 -0.12465978 -389.47636 0 617800 -389.47637 -389.47637 -0.0066141322 -0.0092232062 -0.0066294637 -0.0039897265 -389.47637 0 617890 -389.47637 -389.47637 -9.253526e-05 0.0031397471 -0.00017689989 -0.0032404529 -389.47637 0 Loop time of 0.206543 on 1 procs for 221 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 = -389.476344348 -389.476365063 -389.476365063 Force two-norm initial, final = 0.176754 5.46197e-06 Force max component initial, final = 0.174053 3.89854e-06 Final line search alpha, max atom move = 1 3.89854e-06 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17675 | 0.17675 | 0.17675 | 0.0 | 85.58 Neigh | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.56 Comm | 0.0064096 | 0.0064096 | 0.0064096 | 0.0 | 3.10 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.12 Other | | 0.02194 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617890 -389.46428 -389.46428 57.223959 -74.14818 44.331376 201.48868 -389.46428 0 617900 -389.46466 -389.46466 -0.64630586 4.8093388 -4.7842478 -1.9640086 -389.46466 0 618000 -389.46476 -389.46476 0.013615855 -0.14860432 -0.055462891 0.24491477 -389.46476 0 618100 -389.46476 -389.46476 -0.023195876 0.10498538 -0.4341132 0.25954018 -389.46476 0 618200 -389.46476 -389.46476 0.00048649455 -0.0015239244 0.00024365456 0.0027397535 -389.46476 0 618300 -389.46476 -389.46476 -4.279962e-06 0.00019166269 -0.00014493202 -5.9570556e-05 -389.46476 0 618400 -389.46476 -389.46476 -1.8217826e-08 1.0608587e-07 -7.2144295e-09 -1.5352492e-07 -389.46476 0 618408 -389.46476 -389.46476 -3.9180151e-09 -3.1530056e-09 3.4497018e-09 -1.2050742e-08 -389.46476 0 Loop time of 0.500206 on 1 procs for 518 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 = -389.46428278 -389.464756479 -389.464756479 Force two-norm initial, final = 0.272116 6.69884e-11 Force max component initial, final = 0.242418 1.68436e-11 Final line search alpha, max atom move = 1 1.68436e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42002 | 0.42002 | 0.42002 | 0.0 | 83.97 Neigh | 0.01134 | 0.01134 | 0.01134 | 0.0 | 2.27 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 3.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.13 Other | | 0.05235 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618408 -389.4333 -389.4333 118.8243 -17.49689 71.05325 302.91655 -389.4333 0 618500 -389.43442 -389.43442 -1.4853791 -2.0552599 -0.84268928 -1.558188 -389.43442 0 618600 -389.43442 -389.43442 0.34253864 0.20174653 0.45254011 0.37332929 -389.43442 0 618700 -389.43442 -389.43442 0.0032261336 0.0043055378 0.0028535637 0.0025192991 -389.43442 0 618800 -389.43442 -389.43442 -1.1831435e-05 -6.6510566e-05 4.6990185e-07 3.054636e-05 -389.43442 0 618900 -389.43442 -389.43442 5.9878227e-08 8.1474256e-08 2.0850594e-08 7.730983e-08 -389.43442 0 618983 -389.43442 -389.43442 1.3833166e-09 9.9405801e-10 3.2677644e-09 -1.1187257e-10 -389.43442 0 Loop time of 0.544648 on 1 procs for 575 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433299191 -389.434418822 -389.434418822 Force two-norm initial, final = 0.391342 5.35471e-12 Force max component initial, final = 0.364474 3.93232e-12 Final line search alpha, max atom move = 1 3.93232e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44751 | 0.44751 | 0.44751 | 0.0 | 82.17 Neigh | 0.023617 | 0.023617 | 0.023617 | 0.0 | 4.34 Comm | 0.01766 | 0.01766 | 0.01766 | 0.0 | 3.24 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.11 Other | | 0.05512 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618983 -389.38838 -389.38838 139.12715 12.830303 76.762018 327.78912 -389.38838 0 619000 -389.38979 -389.38979 -28.620163 21.152941 -26.905285 -80.108146 -389.38979 0 619100 -389.3899 -389.3899 0.087008722 0.59155765 0.18622172 -0.5167532 -389.3899 0 619200 -389.3899 -389.3899 -0.16145437 -0.20740817 -0.095553818 -0.18140111 -389.3899 0 619300 -389.3899 -389.3899 0.0045411398 0.024604553 0.0037804493 -0.014761583 -389.3899 0 619400 -389.3899 -389.3899 0.00019910889 -0.0052707408 -0.0021589024 0.0080269699 -389.3899 0 619496 -389.3899 -389.3899 5.5128205e-08 -2.6120676e-07 2.6719446e-07 1.5939692e-07 -389.3899 0 Loop time of 0.501228 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.388383359 -389.389903479 -389.389903479 Force two-norm initial, final = 0.428776 3.33173e-09 Force max component initial, final = 0.394454 7.77957e-10 Final line search alpha, max atom move = 1 7.77957e-10 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41311 | 0.41311 | 0.41311 | 0.0 | 82.42 Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 4.17 Comm | 0.01597 | 0.01597 | 0.01597 | 0.0 | 3.19 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.12 Other | | 0.05058 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619496 -389.33426 -389.33426 108.86722 -30.879099 61.486351 295.99442 -389.33426 0 619500 -389.335 -389.335 -124.42738 -344.06425 -293.87931 264.66141 -389.335 0 619600 -389.33575 -389.33575 -0.06879114 1.8171376 0.01223902 -2.03575 -389.33575 0 619700 -389.33575 -389.33575 0.083042062 0.37243558 0.2287898 -0.35209919 -389.33575 0 619800 -389.33575 -389.33575 0.81478382 0.76876248 0.81608701 0.85950197 -389.33575 0 619900 -389.33575 -389.33575 -0.04953286 -0.023814256 -0.1524604 0.027676075 -389.33575 0 620000 -389.33575 -389.33575 -0.0027081611 -0.0027782256 -0.0039883233 -0.0013579344 -389.33575 0 620100 -389.33575 -389.33575 -3.7679312e-05 8.5612501e-05 -3.8984472e-05 -0.00015966597 -389.33575 0 620103 -389.33575 -389.33575 9.705602e-05 -7.1408945e-05 0.00035922221 3.3547934e-06 -389.33575 0 Loop time of 0.571191 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 = -389.334261222 -389.33575016 -389.33575016 Force two-norm initial, final = 0.392565 4.47069e-07 Force max component initial, final = 0.356247 4.324e-07 Final line search alpha, max atom move = 1 4.324e-07 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47158 | 0.47158 | 0.47158 | 0.0 | 82.56 Neigh | 0.022971 | 0.022971 | 0.022971 | 0.0 | 4.02 Comm | 0.018192 | 0.018192 | 0.018192 | 0.0 | 3.18 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.12 Other | | 0.05758 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620103 -389.27663 -389.27663 109.21559 -9.7071351 40.398633 296.95526 -389.27663 0 620200 -389.27806 -389.27806 -3.8128674 -3.2415688 -3.828936 -4.3680974 -389.27806 0 620300 -389.27807 -389.27807 0.68633071 -1.8546264 2.6963181 1.2173004 -389.27807 0 620400 -389.27807 -389.27807 -0.014137213 0.052959686 -0.086077234 -0.0092940906 -389.27807 0 620500 -389.27807 -389.27807 0.0012531787 0.0012724816 0.001004764 0.0014822904 -389.27807 0 620600 -389.27807 -389.27807 4.9442033e-08 2.7024666e-08 5.6910521e-08 6.4390912e-08 -389.27807 0 620700 -389.27807 -389.27807 9.1714983e-09 -1.352714e-08 1.1210917e-08 2.9830718e-08 -389.27807 0 620702 -389.27807 -389.27807 -4.3542659e-09 -3.7362323e-09 -2.7335942e-09 -6.5929712e-09 -389.27807 0 Loop time of 0.582633 on 1 procs for 599 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276630031 -389.278067706 -389.278067706 Force two-norm initial, final = 0.386273 1.10333e-11 Force max component initial, final = 0.357445 7.93502e-12 Final line search alpha, max atom move = 1 7.93502e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46718 | 0.46718 | 0.46718 | 0.0 | 80.18 Neigh | 0.037566 | 0.037566 | 0.037566 | 0.0 | 6.45 Comm | 0.019515 | 0.019515 | 0.019515 | 0.0 | 3.35 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.11 Other | | 0.05759 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620702 -389.22261 -389.22261 154.23082 92.439119 18.235929 352.01742 -389.22261 0 620800 -389.22408 -389.22408 0.17039057 3.158311 1.2891286 -3.9362679 -389.22408 0 620900 -389.22411 -389.22411 -0.64138341 -2.3672357 -0.27428747 0.71737296 -389.22411 0 621000 -389.22411 -389.22411 0.62073954 2.3583063 0.61027095 -1.1063586 -389.22411 0 621100 -389.22411 -389.22411 -0.0049703635 -0.096526878 0.013724104 0.067891683 -389.22411 0 621200 -389.22411 -389.22411 -0.00064572433 -0.00071813886 -0.00045103408 -0.00076800005 -389.22411 0 621300 -389.22411 -389.22411 -4.3970846e-06 -3.8919379e-06 -3.5386414e-06 -5.7606744e-06 -389.22411 0 621400 -389.22411 -389.22411 -1.0616417e-07 2.268422e-07 -1.4279649e-06 8.826302e-07 -389.22411 0 621500 -389.22411 -389.22411 3.0247572e-08 2.29642e-08 2.4862506e-08 4.291601e-08 -389.22411 0 621582 -389.22411 -389.22411 -1.8189749e-09 -2.3386145e-09 -6.5018396e-09 3.3835294e-09 -389.22411 0 Loop time of 0.856516 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.222608606 -389.224107519 -389.224107519 Force two-norm initial, final = 0.457433 9.90926e-12 Force max component initial, final = 0.423778 7.83022e-12 Final line search alpha, max atom move = 1 7.83022e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69399 | 0.69399 | 0.69399 | 0.0 | 81.02 Neigh | 0.048122 | 0.048122 | 0.048122 | 0.0 | 5.62 Comm | 0.027993 | 0.027993 | 0.027993 | 0.0 | 3.27 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.11 Other | | 0.08529 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 97 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 : 621582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621582 -389.17735 -389.17735 167.26364 132.70557 12.301703 356.78363 -389.17735 0 621600 -389.17827 -389.17827 41.882055 0.71362726 72.960483 51.972056 -389.17827 0 621700 -389.17848 -389.17848 -1.7820556 -1.1323848 -2.2026364 -2.0111455 -389.17848 0 621800 -389.17848 -389.17848 -1.1164963 0.29282884 -1.7239671 -1.9183507 -389.17848 0 621900 -389.17848 -389.17848 -0.188065 -0.45226633 0.32082307 -0.43275174 -389.17848 0 622000 -389.17848 -389.17848 -0.013071356 -0.080974427 0.32410507 -0.28234471 -389.17848 0 622100 -389.17848 -389.17848 4.261777e-06 -4.3280959e-05 -2.4491745e-07 5.6311208e-05 -389.17848 0 622200 -389.17848 -389.17848 6.572945e-06 1.2896022e-05 3.9321603e-06 2.8906527e-06 -389.17848 0 622300 -389.17848 -389.17848 3.6259121e-09 1.8334445e-09 4.1527715e-08 -3.2483423e-08 -389.17848 0 622400 -389.17848 -389.17848 -1.9787591e-09 -7.6934649e-09 -2.7462896e-09 4.5034773e-09 -389.17848 0 622438 -389.17848 -389.17848 -4.5997651e-09 -6.0976728e-09 -6.6603849e-10 -7.035584e-09 -389.17848 0 Loop time of 0.813219 on 1 procs for 856 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 = -389.177351838 -389.178482138 -389.178482138 Force two-norm initial, final = 0.469065 1.12975e-11 Force max component initial, final = 0.429601 8.47081e-12 Final line search alpha, max atom move = 1 8.47081e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68417 | 0.68417 | 0.68417 | 0.0 | 84.13 Neigh | 0.017936 | 0.017936 | 0.017936 | 0.0 | 2.21 Comm | 0.02625 | 0.02625 | 0.02625 | 0.0 | 3.23 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.03 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.12 Other | | 0.08369 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 622438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622438 -389.14329 -389.14329 161.07763 133.0465 14.328101 335.8583 -389.14329 0 622500 -389.14401 -389.14401 -1.6510534 -0.6304828 -0.86935458 -3.4533229 -389.14401 0 622600 -389.14403 -389.14403 -0.1186285 -0.84306514 1.8735991 -1.3864194 -389.14403 0 622700 -389.14403 -389.14403 -0.097623861 0.08080652 -0.40460004 0.030921932 -389.14403 0 622800 -389.14403 -389.14403 0.00018226857 0.0017228871 -0.0021552751 0.00097919371 -389.14403 0 622900 -389.14403 -389.14403 3.2745062e-05 2.9065256e-05 3.7212816e-05 3.1957115e-05 -389.14403 0 623000 -389.14403 -389.14403 -1.4502107e-08 -1.4427212e-08 -7.5542582e-09 -2.1524851e-08 -389.14403 0 623100 -389.14403 -389.14403 8.4468448e-09 8.142103e-09 6.813649e-09 1.0384782e-08 -389.14403 0 623187 -389.14403 -389.14403 -2.298256e-10 -1.0229013e-09 3.1937234e-10 1.4052175e-11 -389.14403 0 Loop time of 0.730586 on 1 procs for 749 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 = -389.143286414 -389.144033153 -389.144033153 Force two-norm initial, final = 0.440584 1.76615e-12 Force max component initial, final = 0.404494 1.23206e-12 Final line search alpha, max atom move = 1 1.23206e-12 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60239 | 0.60239 | 0.60239 | 0.0 | 82.45 Neigh | 0.029633 | 0.029633 | 0.029633 | 0.0 | 4.06 Comm | 0.023333 | 0.023333 | 0.023333 | 0.0 | 3.19 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.12 Other | | 0.0742 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623187 -389.1203 -389.1203 172.99701 146.48454 25.618236 346.88827 -389.1203 0 623200 -389.1208 -389.1208 -28.96007 -14.2111 -14.801683 -57.867428 -389.1208 0 623300 -389.12097 -389.12097 -0.8321723 -0.8449964 -0.82013724 -0.83138327 -389.12097 0 623400 -389.12097 -389.12097 -0.28598717 -0.3163096 -0.27889468 -0.26275723 -389.12097 0 623500 -389.12097 -389.12097 -0.003164146 -0.0033880637 -0.0025226914 -0.0035816828 -389.12097 0 623600 -389.12097 -389.12097 1.169447e-06 -1.3743687e-05 -4.9851136e-06 2.2237142e-05 -389.12097 0 623700 -389.12097 -389.12097 3.1146559e-08 2.7105716e-08 8.2248067e-09 5.8109153e-08 -389.12097 0 623787 -389.12097 -389.12097 -5.7408007e-09 -4.3635879e-09 -5.1083935e-09 -7.7504207e-09 -389.12097 0 Loop time of 0.584653 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120299071 -389.120967954 -389.120967954 Force two-norm initial, final = 0.457953 1.33629e-11 Force max component initial, final = 0.417866 9.33551e-12 Final line search alpha, max atom move = 1 9.33551e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48033 | 0.48033 | 0.48033 | 0.0 | 82.16 Neigh | 0.025409 | 0.025409 | 0.025409 | 0.0 | 4.35 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 3.21 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.11 Other | | 0.05934 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 623787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623787 -389.10667 -389.10667 161.36968 95.664932 31.069988 357.37413 -389.10667 0 623800 -389.10712 -389.10712 1.1932775 -35.933849 -5.7137216 45.227403 -389.10712 0 623900 -389.10731 -389.10731 0.16254513 0.10266891 0.2966418 0.088324696 -389.10731 0 624000 -389.10731 -389.10731 0.38319508 0.17589333 1.4419116 -0.46821969 -389.10731 0 624100 -389.10731 -389.10731 0.13036069 0.089125378 0.09393086 0.20802585 -389.10731 0 624200 -389.10731 -389.10731 2.4254496e-05 -0.0014354868 -0.00052362042 0.0020318707 -389.10731 0 624300 -389.10731 -389.10731 1.7547671e-05 0.00030981763 0.00020287744 -0.00046005205 -389.10731 0 624384 -389.10731 -389.10731 2.703312e-06 9.0319102e-06 1.5832052e-06 -2.5051794e-06 -389.10731 0 Loop time of 0.56205 on 1 procs for 597 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 = -389.106673205 -389.107313001 -389.107313001 Force two-norm initial, final = 0.44968 1.17168e-08 Force max component initial, final = 0.430592 1.08844e-08 Final line search alpha, max atom move = 1 1.08844e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45752 | 0.45752 | 0.45752 | 0.0 | 81.40 Neigh | 0.027663 | 0.027663 | 0.027663 | 0.0 | 4.92 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 3.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.11 Other | | 0.05699 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15503 ave 15503 max 15503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15503 Ave neighs/atom = 133.647 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624384 -389.10206 -389.10206 138.87581 27.011508 33.07707 356.53884 -389.10206 0 624400 -389.10248 -389.10248 -7.4544164 -21.694669 21.816178 -22.484758 -389.10248 0 624500 -389.10267 -389.10267 -0.76335046 -0.19521895 -0.82373065 -1.2711018 -389.10267 0 624600 -389.10268 -389.10268 -0.61164306 -0.48391755 -0.82043291 -0.53057874 -389.10268 0 624700 -389.10268 -389.10268 -0.13003526 -0.17578383 -0.16233176 -0.051990183 -389.10268 0 624800 -389.10268 -389.10268 -0.0023911144 0.018753932 -0.0047274979 -0.021199777 -389.10268 0 624900 -389.10268 -389.10268 -4.6436581e-05 -5.0121137e-05 -4.4199206e-05 -4.4989401e-05 -389.10268 0 624998 -389.10268 -389.10268 -1.2949158e-07 -1.4785334e-07 -1.2233543e-07 -1.1828597e-07 -389.10268 0 Loop time of 0.594161 on 1 procs for 614 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 = -389.102055584 -389.102675294 -389.102675294 Force two-norm initial, final = 0.434727 2.89494e-10 Force max component initial, final = 0.429675 1.78227e-10 Final line search alpha, max atom move = 1 1.78227e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48557 | 0.48557 | 0.48557 | 0.0 | 81.72 Neigh | 0.026893 | 0.026893 | 0.026893 | 0.0 | 4.53 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 3.40 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.12 Other | | 0.06068 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624998 -389.10785 -389.10785 122.80658 -6.3196869 46.363614 328.37581 -389.10785 0 625000 -389.10793 -389.10793 -6.6807469 -2.6585186 -4.2191908 -13.164531 -389.10793 0 625100 -389.10837 -389.10837 -1.1915681 0.55125184 -1.5971997 -2.5287566 -389.10837 0 625200 -389.10837 -389.10837 0.14881414 -0.71402579 0.79933493 0.36113328 -389.10837 0 625300 -389.10837 -389.10837 0.00095306628 0.0012263681 0.0002953203 0.0013375105 -389.10837 0 625374 -389.10837 -389.10837 2.4324164e-06 3.3062763e-06 1.2877393e-06 2.7032335e-06 -389.10837 0 Loop time of 0.368831 on 1 procs for 376 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107851221 -389.108374574 -389.108374574 Force two-norm initial, final = 0.401448 1.39933e-08 Force max component initial, final = 0.395808 3.98634e-09 Final line search alpha, max atom move = 1 3.98634e-09 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28999 | 0.28999 | 0.28999 | 0.0 | 78.62 Neigh | 0.028866 | 0.028866 | 0.028866 | 0.0 | 7.83 Comm | 0.013501 | 0.013501 | 0.013501 | 0.0 | 3.66 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.03598 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625374 -389.12463 -389.12463 78.512775 -64.896301 64.60849 235.82614 -389.12463 0 625400 -389.12488 -389.12488 -32.876956 -24.366373 -24.543138 -49.721357 -389.12488 0 625500 -389.12492 -389.12492 -2.0340095 -2.009595 -2.2617966 -1.8306369 -389.12492 0 625600 -389.12492 -389.12492 -0.21386206 0.024879682 0.078301756 -0.74476761 -389.12492 0 625700 -389.12493 -389.12493 -0.79450455 -0.87537535 -0.84759413 -0.66054417 -389.12493 0 625800 -389.12493 -389.12493 0.0049746211 0.0046219585 0.0059323717 0.004369533 -389.12493 0 625900 -389.12493 -389.12493 1.3361336e-05 1.5527236e-05 1.2663252e-05 1.189352e-05 -389.12493 0 626000 -389.12493 -389.12493 -3.7637852e-08 1.2039525e-08 -5.9150864e-08 -6.5802215e-08 -389.12493 0 626043 -389.12493 -389.12493 3.2096018e-08 3.954156e-08 2.8178494e-08 2.8568e-08 -389.12493 0 Loop time of 0.656793 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124628328 -389.124925195 -389.124925195 Force two-norm initial, final = 0.307351 7.40034e-11 Force max component initial, final = 0.284302 4.76835e-11 Final line search alpha, max atom move = 1 4.76835e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53835 | 0.53835 | 0.53835 | 0.0 | 81.97 Neigh | 0.027776 | 0.027776 | 0.027776 | 0.0 | 4.23 Comm | 0.022064 | 0.022064 | 0.022064 | 0.0 | 3.36 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.11 Other | | 0.06769 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626043 -389.14916 -389.14916 27.198778 -113.40156 74.488367 120.50953 -389.14916 0 626100 -389.14945 -389.14945 3.8891241 8.6629522 5.8756466 -2.8712266 -389.14945 0 626200 -389.14945 -389.14945 -0.028219327 -0.0043823557 -0.23102489 0.15074926 -389.14945 0 626300 -389.14945 -389.14945 -0.32754312 -0.19232114 -0.42367392 -0.3666343 -389.14945 0 626400 -389.14945 -389.14945 -0.29397558 -0.29171666 -0.29847537 -0.2917347 -389.14945 0 626500 -389.14945 -389.14945 0.0082051393 0.0085642305 0.0074984676 0.0085527198 -389.14945 0 626600 -389.14945 -389.14945 5.9101774e-06 9.8111998e-05 -0.00013145037 5.1068901e-05 -389.14945 0 626700 -389.14945 -389.14945 -1.5648797e-08 -1.9131392e-09 -1.3142181e-08 -3.1891071e-08 -389.14945 0 626800 -389.14945 -389.14945 -2.2023991e-09 -2.5431214e-09 -5.6878843e-09 1.6238083e-09 -389.14945 0 626832 -389.14945 -389.14945 -2.5261911e-10 5.5318282e-10 1.7774272e-09 -3.0884673e-09 -389.14945 0 Loop time of 0.738721 on 1 procs for 789 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 = -389.149163114 -389.149453132 -389.149453132 Force two-norm initial, final = 0.227182 5.60951e-12 Force max component initial, final = 0.145296 3.72319e-12 Final line search alpha, max atom move = 1 3.72319e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62079 | 0.62079 | 0.62079 | 0.0 | 84.04 Neigh | 0.014561 | 0.014561 | 0.014561 | 0.0 | 1.97 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 3.31 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.12 Other | | 0.07783 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626832 -389.17968 -389.17968 -13.966671 -126.36639 75.527103 8.9392719 -389.17968 0 626900 -389.18022 -389.18022 0.087243991 -0.30410502 -0.058197589 0.62403458 -389.18022 0 627000 -389.18022 -389.18022 0.00054800275 2.1911999e-05 0.0012676852 0.000354411 -389.18022 0 627038 -389.18022 -389.18022 0.00035235559 -0.0045830815 0.0013973636 0.0042427847 -389.18022 0 Loop time of 0.190046 on 1 procs for 206 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 = -389.179679589 -389.180221514 -389.180221514 Force two-norm initial, final = 0.197201 7.80202e-06 Force max component initial, final = 0.152361 5.52689e-06 Final line search alpha, max atom move = 1 5.52689e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15873 | 0.15873 | 0.15873 | 0.0 | 83.52 Neigh | 0.0049133 | 0.0049133 | 0.0049133 | 0.0 | 2.59 Comm | 0.0063694 | 0.0063694 | 0.0063694 | 0.0 | 3.35 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.02 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.12 Other | | 0.01977 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627038 -389.2149 -389.2149 -51.826871 -121.24821 60.728313 -94.960719 -389.2149 0 627100 -389.2158 -389.2158 -1.5244985 -3.6296718 -1.132778 0.18895429 -389.2158 0 627200 -389.21581 -389.21581 1.2250345 0.894798 2.6677857 0.11251983 -389.21581 0 627300 -389.21581 -389.21581 0.016311003 -0.02778931 0.064388773 0.012333546 -389.21581 0 627400 -389.21581 -389.21581 0.020363959 0.020808033 0.020393438 0.019890407 -389.21581 0 627500 -389.21581 -389.21581 -5.1239058e-06 -4.9041305e-06 -5.6577243e-06 -4.8098627e-06 -389.21581 0 627600 -389.21581 -389.21581 -1.1436349e-08 -3.6872659e-09 -1.3200643e-08 -1.742114e-08 -389.21581 0 627700 -389.21581 -389.21581 -7.3328326e-10 -1.580684e-09 -2.5430642e-09 1.9238984e-09 -389.21581 0 627778 -389.21581 -389.21581 8.0073455e-11 -1.8546942e-10 7.4701201e-11 3.5098858e-10 -389.21581 0 Loop time of 0.714777 on 1 procs for 740 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214900551 -389.215806433 -389.215806433 Force two-norm initial, final = 0.223931 1.90843e-12 Force max component initial, final = 0.146183 5.25996e-13 Final line search alpha, max atom move = 1 5.25996e-13 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59795 | 0.59795 | 0.59795 | 0.0 | 83.66 Neigh | 0.015453 | 0.015453 | 0.015453 | 0.0 | 2.16 Comm | 0.023674 | 0.023674 | 0.023674 | 0.0 | 3.31 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.13 Other | | 0.07663 | | | 10.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627778 -389.25137 -389.25137 -67.807094 -91.284116 32.571641 -144.70881 -389.25137 0 627800 -389.25222 -389.25222 1.4701601 2.7762929 4.90963 -3.2754426 -389.25222 0 627900 -389.25229 -389.25229 0.084917195 0.060894403 0.011534161 0.18232302 -389.25229 0 628000 -389.2523 -389.2523 0.28773495 -0.24875258 0.70931115 0.40264629 -389.2523 0 628100 -389.2523 -389.2523 0.021286132 0.034291509 -0.018480094 0.048046982 -389.2523 0 628200 -389.2523 -389.2523 0.00036580173 0.0076343732 -0.0012773546 -0.0052596133 -389.2523 0 628268 -389.2523 -389.2523 -3.0312603e-06 -2.1105369e-06 -9.7371931e-06 2.7539491e-06 -389.2523 0 Loop time of 0.457018 on 1 procs for 490 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 = -389.25137398 -389.252295197 -389.252295197 Force two-norm initial, final = 0.229979 1.18675e-07 Force max component initial, final = 0.174448 3.21786e-08 Final line search alpha, max atom move = 1 3.21786e-08 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37589 | 0.37589 | 0.37589 | 0.0 | 82.25 Neigh | 0.018975 | 0.018975 | 0.018975 | 0.0 | 4.15 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 3.35 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.12 Other | | 0.0462 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628268 -389.28555 -389.28555 -70.855169 -52.179458 3.5561611 -163.94221 -389.28555 0 628300 -389.28619 -389.28619 -3.2643573 -3.8996233 -2.7802037 -3.1132449 -389.28619 0 628400 -389.28628 -389.28628 1.6779177 1.5717678 1.6006845 1.8613008 -389.28628 0 628500 -389.28628 -389.28628 0.77779803 1.1773272 0.74109 0.41497689 -389.28628 0 628600 -389.28628 -389.28628 0.40945076 0.36506867 0.41659634 0.44668727 -389.28628 0 628700 -389.28628 -389.28628 0.01648032 0.016285672 0.011672581 0.021482707 -389.28628 0 628800 -389.28628 -389.28628 0.00016219497 0.00018427021 2.0032639e-05 0.00028228205 -389.28628 0 628900 -389.28628 -389.28628 9.6985255e-07 1.7313164e-06 -5.0193741e-07 1.6801787e-06 -389.28628 0 628965 -389.28628 -389.28628 3.2714128e-08 2.7585284e-08 4.256186e-08 2.7995241e-08 -389.28628 0 Loop time of 0.630748 on 1 procs for 697 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 = -389.285554077 -389.286276274 -389.286276274 Force two-norm initial, final = 0.220361 7.02428e-11 Force max component initial, final = 0.197603 5.12874e-11 Final line search alpha, max atom move = 1 5.12874e-11 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51963 | 0.51963 | 0.51963 | 0.0 | 82.38 Neigh | 0.023101 | 0.023101 | 0.023101 | 0.0 | 3.66 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 3.31 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.11 Other | | 0.06625 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628965 -389.31341 -389.31341 -38.326304 32.04861 -6.2926223 -140.7349 -389.31341 0 629000 -389.31371 -389.31371 -1.1981251 1.934354 -1.4527293 -4.0760001 -389.31371 0 629100 -389.31374 -389.31374 0.83961651 0.58792232 -1.3752327 3.3061599 -389.31374 0 629200 -389.31374 -389.31374 0.19632839 0.18449805 0.55706492 -0.1525778 -389.31374 0 629300 -389.31374 -389.31374 0.063904303 0.11002729 0.056246005 0.025439618 -389.31374 0 629400 -389.31374 -389.31374 0.00012900738 -0.00082721374 0.0011426855 7.1550405e-05 -389.31374 0 629500 -389.31374 -389.31374 -1.2735967e-05 -1.7755635e-05 -8.100366e-06 -1.23519e-05 -389.31374 0 629600 -389.31374 -389.31374 -4.9279621e-06 -5.2249773e-06 -4.6395811e-06 -4.919328e-06 -389.31374 0 629700 -389.31374 -389.31374 4.8648636e-08 5.303795e-08 4.3431317e-08 4.947664e-08 -389.31374 0 629749 -389.31374 -389.31374 -1.8401539e-07 -2.1951901e-07 -1.5208925e-07 -1.8043792e-07 -389.31374 0 Loop time of 0.733625 on 1 procs for 784 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 = -389.313406029 -389.313737196 -389.313737196 Force two-norm initial, final = 0.179308 3.9036e-10 Force max component initial, final = 0.169603 2.64493e-10 Final line search alpha, max atom move = 1 2.64493e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61335 | 0.61335 | 0.61335 | 0.0 | 83.61 Neigh | 0.01809 | 0.01809 | 0.01809 | 0.0 | 2.47 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 3.23 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.0008707 | 0.0008707 | 0.0008707 | 0.0 | 0.12 Other | | 0.07742 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629749 -389.32999 -389.32999 -2.6467333 109.47017 -3.7486331 -113.66174 -389.32999 0 629800 -389.33008 -389.33008 -7.4097346 -9.3811996 -6.2425113 -6.6054929 -389.33008 0 629900 -389.3301 -389.3301 0.16264067 -1.6036382 -1.0972019 3.1887621 -389.3301 0 630000 -389.3301 -389.3301 -0.032672501 -0.015818681 -0.00089580549 -0.081303017 -389.3301 0 630100 -389.3301 -389.3301 0.024363624 0.027009226 0.032066651 0.014014994 -389.3301 0 630161 -389.3301 -389.3301 5.098884e-06 3.0964265e-05 1.3721533e-05 -2.9389145e-05 -389.3301 0 Loop time of 0.397031 on 1 procs for 412 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.329986163 -389.330099496 -389.330099496 Force two-norm initial, final = 0.19078 3.15446e-07 Force max component initial, final = 0.136963 7.44216e-08 Final line search alpha, max atom move = 0.5 3.72108e-08 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32047 | 0.32047 | 0.32047 | 0.0 | 80.72 Neigh | 0.022744 | 0.022744 | 0.022744 | 0.0 | 5.73 Comm | 0.013211 | 0.013211 | 0.013211 | 0.0 | 3.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.04006 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630161 -389.3309 -389.3309 15.755915 147.60094 0.84849046 -101.18169 -389.3309 0 630200 -389.33099 -389.33099 0.63484486 0.4430825 0.62817503 0.83327704 -389.33099 0 630300 -389.33099 -389.33099 -0.20719555 -0.21499728 -0.21112799 -0.19546139 -389.33099 0 630400 -389.33099 -389.33099 -0.0026650106 -0.020844201 0.007210021 0.0056391482 -389.33099 0 Loop time of 0.234592 on 1 procs for 239 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330897403 -389.330990201 -389.330990201 Force two-norm initial, final = 0.216845 3.07795e-05 Force max component initial, final = 0.177855 2.51113e-05 Final line search alpha, max atom move = 1 2.51113e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19348 | 0.19348 | 0.19348 | 0.0 | 82.48 Neigh | 0.0085845 | 0.0085845 | 0.0085845 | 0.0 | 3.66 Comm | 0.0076182 | 0.0076182 | 0.0076182 | 0.0 | 3.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.02 Modify | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.13 Other | | 0.02455 | | | 10.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630400 -389.31317 -389.31317 17.012891 121.2461 6.5493319 -76.756757 -389.31317 0 630500 -389.31337 -389.31337 -2.813134 -0.22482961 -4.703087 -3.5114855 -389.31337 0 630600 -389.31337 -389.31337 -0.29738774 -0.65602286 -0.35511137 0.11897101 -389.31337 0 630700 -389.31337 -389.31337 -0.021388216 0.011071232 -0.031268698 -0.043967181 -389.31337 0 630800 -389.31337 -389.31337 0.024062267 -0.024286299 0.047609207 0.048863894 -389.31337 0 630900 -389.31337 -389.31337 6.6584672e-06 -0.00013120059 -2.8656065e-05 0.00017983206 -389.31337 0 631000 -389.31337 -389.31337 9.8811425e-08 1.4107266e-07 8.4605299e-08 7.0756314e-08 -389.31337 0 631044 -389.31337 -389.31337 -6.4019436e-09 -5.4468287e-09 -8.4655765e-09 -5.2934254e-09 -389.31337 0 Loop time of 0.596213 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313170927 -389.313368065 -389.313368065 Force two-norm initial, final = 0.180774 2.04188e-11 Force max component initial, final = 0.146099 1.02011e-11 Final line search alpha, max atom move = 1 1.02011e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50125 | 0.50125 | 0.50125 | 0.0 | 84.07 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 2.06 Comm | 0.018963 | 0.018963 | 0.018963 | 0.0 | 3.18 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.12 Other | | 0.06286 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631044 -389.27481 -389.27481 34.882987 76.025421 3.8584944 24.765046 -389.27481 0 631100 -389.27553 -389.27553 0.21651953 -0.046915476 0.32742941 0.36904466 -389.27553 0 631200 -389.27553 -389.27553 0.060859502 0.020897934 -0.051143127 0.2128237 -389.27553 0 631300 -389.27553 -389.27553 0.30911467 0.38275098 0.21513772 0.32945532 -389.27553 0 631400 -389.27553 -389.27553 0.16162021 0.23483665 -0.22297021 0.4729942 -389.27553 0 631500 -389.27553 -389.27553 0.0024696999 0.0024187209 0.0023947579 0.0025956211 -389.27553 0 631600 -389.27553 -389.27553 0.00012210059 0.00014141626 0.00012307134 0.00010181419 -389.27553 0 631700 -389.27553 -389.27553 4.4998826e-08 7.740859e-07 -9.3528546e-08 -5.4556087e-07 -389.27553 0 631800 -389.27553 -389.27553 3.9920085e-09 5.9117997e-09 5.4305857e-09 6.3363993e-10 -389.27553 0 631894 -389.27553 -389.27553 -1.9903125e-09 -3.287812e-09 -9.4336168e-10 -1.7397639e-09 -389.27553 0 Loop time of 0.77819 on 1 procs for 850 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 = -389.274808934 -389.275528111 -389.275528111 Force two-norm initial, final = 0.142738 4.87485e-12 Force max component initial, final = 0.0916116 3.96185e-12 Final line search alpha, max atom move = 1 3.96185e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66512 | 0.66512 | 0.66512 | 0.0 | 85.47 Neigh | 0.0030918 | 0.0030918 | 0.0030918 | 0.0 | 0.40 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 3.18 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.13 Other | | 0.08406 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631894 -389.21633 -389.21633 42.049349 14.182045 -4.5226016 116.4886 -389.21633 0 631900 -389.21766 -389.21766 8.1232489 14.350117 22.37103 -12.351401 -389.21766 0 632000 -389.21781 -389.21781 -0.050643079 0.053765485 -0.27958582 0.073891095 -389.21781 0 632100 -389.21781 -389.21781 -0.027117121 0.046205752 -0.13738724 0.009830123 -389.21781 0 632200 -389.21781 -389.21781 -0.0068669924 -0.009476063 -0.0058690044 -0.0052559099 -389.21781 0 632270 -389.21781 -389.21781 0.00022330152 0.00023461883 0.00021641982 0.00021886591 -389.21781 0 Loop time of 0.380242 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2163343 -389.217812656 -389.217812656 Force two-norm initial, final = 0.206705 5.18976e-07 Force max component initial, final = 0.140378 2.82768e-07 Final line search alpha, max atom move = 1 2.82768e-07 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30711 | 0.30711 | 0.30711 | 0.0 | 80.77 Neigh | 0.019851 | 0.019851 | 0.019851 | 0.0 | 5.22 Comm | 0.012819 | 0.012819 | 0.012819 | 0.0 | 3.37 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.13 Other | | 0.03986 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 36 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 : 632270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632270 -389.14044 -389.14044 26.040021 -76.240519 -23.437134 177.79772 -389.14044 0 632300 -389.14254 -389.14254 0.61748854 3.0071557 -1.0536624 -0.10102766 -389.14254 0 632400 -389.14256 -389.14256 1.2913382 1.6323093 0.96970652 1.2719989 -389.14256 0 632500 -389.14256 -389.14256 0.84398705 1.9951539 1.1266902 -0.58988294 -389.14256 0 632600 -389.14256 -389.14256 1.2755715 1.6334698 1.2804774 0.91276734 -389.14256 0 632700 -389.14256 -389.14256 0.0088801689 0.010133022 0.0071843168 0.0093231682 -389.14256 0 632800 -389.14256 -389.14256 -8.4593724e-06 -0.00012668193 -5.5629065e-05 0.00015693288 -389.14256 0 632900 -389.14256 -389.14256 -4.3667992e-06 -4.0517643e-06 -4.2725561e-06 -4.7760773e-06 -389.14256 0 633000 -389.14256 -389.14256 -4.8896782e-10 -7.968013e-09 5.6318799e-09 8.6922965e-10 -389.14256 0 633055 -389.14256 -389.14256 1.7375647e-08 1.2227425e-08 3.3618776e-08 6.2807392e-09 -389.14256 0 Loop time of 0.707615 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 = -389.140442541 -389.142557593 -389.142557593 Force two-norm initial, final = 0.296193 5.0185e-11 Force max component initial, final = 0.214274 4.0516e-11 Final line search alpha, max atom move = 1 4.0516e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60082 | 0.60082 | 0.60082 | 0.0 | 84.91 Neigh | 0.0074136 | 0.0074136 | 0.0074136 | 0.0 | 1.05 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 3.23 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.12 Other | | 0.07549 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 633055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633055 -389.05143 -389.05143 19.617253 -133.87929 -47.366355 240.09741 -389.05143 0 633100 -389.05417 -389.05417 -1.0181519 -3.8989033 -0.65166839 1.4961159 -389.05417 0 633200 -389.0542 -389.0542 -0.67682056 -0.53837837 -1.4488913 -0.043191972 -389.0542 0 633300 -389.0542 -389.0542 -0.00025366775 0.0090442301 -0.013338006 0.0035327731 -389.0542 0 633400 -389.0542 -389.0542 0.0011052743 0.0057483191 -0.0085556558 0.0061231596 -389.0542 0 633500 -389.0542 -389.0542 -9.8969074e-08 2.8154755e-06 -4.4073983e-07 -2.6716429e-06 -389.0542 0 633600 -389.0542 -389.0542 3.3641604e-08 4.3171777e-08 1.4256502e-08 4.3496534e-08 -389.0542 0 633677 -389.0542 -389.0542 1.6007112e-09 3.1311594e-09 1.4083075e-09 2.6266661e-10 -389.0542 0 Loop time of 0.569464 on 1 procs for 622 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 = -389.05143013 -389.054197344 -389.054197344 Force two-norm initial, final = 0.392975 4.85324e-12 Force max component initial, final = 0.289368 3.77481e-12 Final line search alpha, max atom move = 1 3.77481e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47519 | 0.47519 | 0.47519 | 0.0 | 83.44 Neigh | 0.012751 | 0.012751 | 0.012751 | 0.0 | 2.24 Comm | 0.019769 | 0.019769 | 0.019769 | 0.0 | 3.47 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.13 Other | | 0.06092 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 633677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633677 -388.95628 -388.95628 54.918862 -131.58563 -53.066748 349.40896 -388.95628 0 633700 -388.95997 -388.95997 24.268166 -16.80694 43.45555 46.155888 -388.95997 0 633800 -388.96013 -388.96013 1.9732351 5.0462119 1.2173918 -0.34389856 -388.96013 0 633900 -388.96013 -388.96013 0.31586955 -0.03220279 0.7163081 0.26350335 -388.96013 0 634000 -388.96013 -388.96013 0.96427493 1.0692939 0.72116518 1.1023658 -388.96013 0 634100 -388.96013 -388.96013 0.041550451 0.064108658 0.029433069 0.031109625 -388.96013 0 634200 -388.96013 -388.96013 0.027545055 0.016206317 0.036891385 0.029537461 -388.96013 0 634300 -388.96013 -388.96013 0.00040909772 0.0011774887 0.00022713746 -0.00017733299 -388.96013 0 634400 -388.96013 -388.96013 1.8665135e-06 1.7392334e-05 -1.249641e-05 7.0361623e-07 -388.96013 0 634500 -388.96013 -388.96013 -5.0086728e-09 1.790531e-09 -5.3656057e-09 -1.1450944e-08 -388.96013 0 634572 -388.96013 -388.96013 2.5185143e-10 3.8451261e-10 5.4093298e-10 -1.6989132e-10 -388.96013 0 Loop time of 0.848895 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.956281566 -388.960130688 -388.960130688 Force two-norm initial, final = 0.508635 1.76521e-12 Force max component initial, final = 0.421136 6.52077e-13 Final line search alpha, max atom move = 1 6.52077e-13 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70359 | 0.70359 | 0.70359 | 0.0 | 82.88 Neigh | 0.029127 | 0.029127 | 0.029127 | 0.0 | 3.43 Comm | 0.027453 | 0.027453 | 0.027453 | 0.0 | 3.23 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.13 Other | | 0.08746 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634572 -388.92517 -388.92517 123.67017 52.047832 -26.285378 345.24804 -388.92517 0 634600 -388.92626 -388.92626 8.4293493 -7.5843458 25.62209 7.2503037 -388.92626 0 634700 -388.92638 -388.92638 1.809276 -1.0553194 1.7856134 4.6975339 -388.92638 0 634800 -388.92638 -388.92638 0.33948901 -0.73965711 1.1352919 0.62283227 -388.92638 0 634900 -388.92638 -388.92638 0.12895185 0.2458677 0.30104777 -0.16005991 -388.92638 0 635000 -388.92638 -388.92638 -0.0033282123 -0.10157785 0.21809369 -0.12650048 -388.92638 0 635100 -388.92638 -388.92638 0.0012370051 0.0011684864 0.0014421041 0.0011004248 -388.92638 0 635200 -388.92638 -388.92638 3.838874e-06 4.9220278e-05 -4.7566705e-06 -3.2946986e-05 -388.92638 0 635300 -388.92638 -388.92638 8.2978098e-06 8.5589702e-06 8.287442e-06 8.0470171e-06 -388.92638 0 635400 -388.92638 -388.92638 8.0120493e-10 -7.193197e-09 4.401885e-09 5.1949268e-09 -388.92638 0 635500 -388.92638 -388.92638 -1.3697657e-08 -1.5719015e-08 -1.4967965e-08 -1.040599e-08 -388.92638 0 635600 -388.92638 -388.92638 -5.6435202e-09 -1.243884e-09 -6.85766e-09 -8.8290167e-09 -388.92638 0 635643 -388.92638 -388.92638 -3.34447e-08 -4.0130227e-08 -2.3441185e-08 -3.6762686e-08 -388.92638 0 Loop time of 0.990978 on 1 procs for 1071 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.925166147 -388.926380422 -388.926380422 Force two-norm initial, final = 0.432425 7.16126e-11 Force max component initial, final = 0.416184 4.83889e-11 Final line search alpha, max atom move = 1 4.83889e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82705 | 0.82705 | 0.82705 | 0.0 | 83.46 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 2.84 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 3.21 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.12 Other | | 0.1026 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 635643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635643 -388.83081 -388.83081 120.11531 -54.56302 -39.445581 454.35454 -388.83081 0 635700 -388.83563 -388.83563 0.49393828 -7.3205679 7.493928 1.3084547 -388.83563 0 635800 -388.83568 -388.83568 -1.8132675 -2.1087981 -1.2074887 -2.1235157 -388.83568 0 635900 -388.83568 -388.83568 0.34133482 0.45868943 0.24319335 0.32212166 -388.83568 0 636000 -388.83568 -388.83568 0.00019368647 0.0017895864 -0.0020666408 0.00085811385 -388.83568 0 636100 -388.83568 -388.83568 2.2736835e-09 -3.282479e-08 -2.7749337e-08 6.7395177e-08 -388.83568 0 636200 -388.83568 -388.83568 8.3543502e-08 1.0042848e-07 8.3032155e-08 6.7169874e-08 -388.83568 0 636223 -388.83568 -388.83568 1.346934e-08 1.7047388e-08 1.4610714e-08 8.7499172e-09 -388.83568 0 Loop time of 0.574308 on 1 procs for 580 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 = -388.830808533 -388.835683215 -388.835683215 Force two-norm initial, final = 0.599897 3.26807e-11 Force max component initial, final = 0.547832 2.05655e-11 Final line search alpha, max atom move = 1 2.05655e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46173 | 0.46173 | 0.46173 | 0.0 | 80.40 Neigh | 0.034845 | 0.034845 | 0.034845 | 0.0 | 6.07 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 3.34 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.12 Other | | 0.05774 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 68 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636223 -388.75247 -388.75247 210.25379 93.853906 3.5419756 533.3655 -388.75247 0 636300 -388.75852 -388.75852 16.681855 18.98066 12.783651 18.281252 -388.75852 0 636400 -388.75865 -388.75865 -0.26216924 -0.120642 -0.13505755 -0.53080817 -388.75865 0 636500 -388.75865 -388.75865 -0.35883804 0.65060297 -1.0814164 -0.64570065 -388.75865 0 636600 -388.75865 -388.75865 -0.010785003 -0.084126534 -0.0032727311 0.055044256 -388.75865 0 636700 -388.75865 -388.75865 -0.0066078706 0.0039490424 -0.0088393842 -0.01493327 -388.75865 0 636800 -388.75865 -388.75865 -1.8174821e-06 5.7634238e-06 1.6896928e-06 -1.2905563e-05 -388.75865 0 636900 -388.75865 -388.75865 3.0066968e-07 -6.168702e-07 1.8828972e-06 -3.6401796e-07 -388.75865 0 637000 -388.75865 -388.75865 -8.1796011e-09 -1.3174319e-08 -1.5486469e-08 4.1219854e-09 -388.75865 0 637100 -388.75865 -388.75865 1.9302954e-09 3.7960537e-09 1.1428791e-09 8.5195347e-10 -388.75865 0 637119 -388.75865 -388.75865 -1.847119e-09 -1.3106485e-08 -1.0792702e-09 8.6443982e-09 -388.75865 0 Loop time of 0.859445 on 1 procs for 896 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.752465898 -388.758651881 -388.758651881 Force two-norm initial, final = 0.692934 1.96353e-11 Force max component initial, final = 0.64333 1.58189e-11 Final line search alpha, max atom move = 1 1.58189e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70424 | 0.70424 | 0.70424 | 0.0 | 81.94 Neigh | 0.038348 | 0.038348 | 0.038348 | 0.0 | 4.46 Comm | 0.027954 | 0.027954 | 0.027954 | 0.0 | 3.25 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.12 Other | | 0.08765 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637119 -388.69509 -388.69509 250.1182 228.09631 19.715383 502.54289 -388.69509 0 637200 -388.70101 -388.70101 -2.6205356 25.641925 33.102487 -66.606019 -388.70101 0 637300 -388.70107 -388.70107 1.168466 3.3650108 -0.42356067 0.5639479 -388.70107 0 637400 -388.70108 -388.70108 1.4421317 1.9340621 1.7930972 0.59923573 -388.70108 0 637500 -388.70108 -388.70108 -0.2548654 -0.31139146 -0.26124378 -0.19196095 -388.70108 0 637600 -388.70108 -388.70108 2.1685378e-06 5.5502771e-05 -0.00010728625 5.8289093e-05 -388.70108 0 637700 -388.70108 -388.70108 2.2551566e-07 1.5777884e-07 3.8473184e-08 4.8029495e-07 -388.70108 0 637800 -388.70108 -388.70108 3.2024716e-08 4.3480242e-08 -9.4341383e-09 6.2028044e-08 -388.70108 0 637900 -388.70108 -388.70108 -2.5965306e-09 -1.7597773e-08 1.1414675e-08 -1.6064941e-09 -388.70108 0 638000 -388.70108 -388.70108 6.143477e-09 4.8519475e-10 4.564558e-09 1.3380678e-08 -388.70108 0 638053 -388.70108 -388.70108 -1.560268e-10 -1.4116459e-09 1.7055583e-09 -7.6199283e-10 -388.70108 0 Loop time of 0.92797 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69509304 -388.701077722 -388.701077722 Force two-norm initial, final = 0.69646 3.15752e-12 Force max component initial, final = 0.606537 2.06046e-12 Final line search alpha, max atom move = 1 2.06046e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74954 | 0.74954 | 0.74954 | 0.0 | 80.77 Neigh | 0.052312 | 0.052312 | 0.052312 | 0.0 | 5.64 Comm | 0.030701 | 0.030701 | 0.030701 | 0.0 | 3.31 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.11 Other | | 0.09414 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 638053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638053 -388.65657 -388.65657 231.48916 255.77511 5.3171279 433.37525 -388.65657 0 638100 -388.66134 -388.66134 71.522729 94.913136 45.218906 74.436143 -388.66134 0 638200 -388.66211 -388.66211 -9.1170757 -9.5537727 -12.556572 -5.2408825 -388.66211 0 638300 -388.66213 -388.66213 2.5250192 6.7718533 -2.5829681 3.3861725 -388.66213 0 638400 -388.66214 -388.66214 -0.5797735 -0.32676564 -0.28123589 -1.131319 -388.66214 0 638500 -388.66214 -388.66214 0.1158075 0.12143101 0.11858093 0.10741055 -388.66214 0 638600 -388.66214 -388.66214 0.0050623802 0.006430612 0.0078768792 0.00087964921 -388.66214 0 638700 -388.66214 -388.66214 0.0030131127 0.0016597239 0.0043916298 0.0029879845 -388.66214 0 638800 -388.66214 -388.66214 -0.0029598721 -0.0051067116 -0.00031625567 -0.003456649 -388.66214 0 638900 -388.66214 -388.66214 2.4674898e-08 -1.8181942e-07 1.4414563e-07 1.1169849e-07 -388.66214 0 639000 -388.66214 -388.66214 -3.3940452e-07 -3.2485012e-07 -4.3597747e-07 -2.5738596e-07 -388.66214 0 639100 -388.66214 -388.66214 -1.7974986e-09 -2.2826073e-09 -8.1483071e-09 5.0384184e-09 -388.66214 0 639157 -388.66214 -388.66214 3.5471739e-09 5.7871168e-09 -1.1699391e-08 1.6553796e-08 -388.66214 0 Loop time of 1.07757 on 1 procs for 1104 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 = -388.65656979 -388.662138208 -388.662138208 Force two-norm initial, final = 0.629445 2.63431e-11 Force max component initial, final = 0.523481 1.99942e-11 Final line search alpha, max atom move = 1 1.99942e-11 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88105 | 0.88105 | 0.88105 | 0.0 | 81.76 Neigh | 0.050426 | 0.050426 | 0.050426 | 0.0 | 4.68 Comm | 0.035567 | 0.035567 | 0.035567 | 0.0 | 3.30 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.12 Other | | 0.109 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 108 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639157 -388.63469 -388.63469 182.78161 256.60291 -29.759945 321.50185 -388.63469 0 639200 -388.63844 -388.63844 44.951428 44.207155 44.155007 46.492124 -388.63844 0 639300 -388.63912 -388.63912 -3.8229581 -4.1327241 -3.2721694 -4.0639808 -388.63912 0 639400 -388.63913 -388.63913 -0.71066427 -0.47762808 -1.1393656 -0.51499918 -388.63913 0 639500 -388.63913 -388.63913 -0.0428858 -0.059043392 -0.060995191 -0.0086188184 -388.63913 0 639600 -388.63913 -388.63913 -0.0031543149 -0.0016905484 -0.0051559993 -0.002616397 -388.63913 0 639700 -388.63913 -388.63913 9.109199e-05 0.00011068234 8.154217e-05 8.1051461e-05 -388.63913 0 639800 -388.63913 -388.63913 -3.1866144e-05 -2.8660955e-05 -3.7331178e-05 -2.9606299e-05 -388.63913 0 639900 -388.63913 -388.63913 2.9383823e-09 -1.0156197e-07 1.6036019e-08 9.4341093e-08 -388.63913 0 640000 -388.63913 -388.63913 -1.1225447e-09 -3.4582953e-09 -7.673897e-10 8.5805097e-10 -388.63913 0 640078 -388.63913 -388.63913 6.3465162e-10 5.5655894e-10 5.3220135e-10 8.1519458e-10 -388.63913 0 Loop time of 0.915536 on 1 procs for 921 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 = -388.634689126 -388.639126409 -388.639126409 Force two-norm initial, final = 0.513998 1.68897e-12 Force max component initial, final = 0.388712 9.85538e-13 Final line search alpha, max atom move = 1 9.85538e-13 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72445 | 0.72445 | 0.72445 | 0.0 | 79.13 Neigh | 0.066584 | 0.066584 | 0.066584 | 0.0 | 7.27 Comm | 0.03113 | 0.03113 | 0.03113 | 0.0 | 3.40 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.11 Other | | 0.09218 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 126 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 : 640078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640078 -388.62558 -388.62558 122.22302 233.49408 -42.991818 176.16681 -388.62558 0 640100 -388.62693 -388.62693 42.546888 74.251561 77.174947 -23.785845 -388.62693 0 640200 -388.62724 -388.62724 4.37814 3.4559503 4.7793781 4.8990915 -388.62724 0 640300 -388.62724 -388.62724 0.94858393 1.1877972 0.48526029 1.1726942 -388.62724 0 640400 -388.62724 -388.62724 0.27064673 -0.44008828 -0.19473907 1.4467675 -388.62724 0 640500 -388.62724 -388.62724 -0.038136438 -0.17435586 0.003627659 0.056318886 -388.62724 0 640600 -388.62724 -388.62724 0.0064317979 0.020430369 -0.036400537 0.035265562 -388.62724 0 640700 -388.62724 -388.62724 -0.0024757334 -0.0015976348 -0.0026937537 -0.0031358117 -388.62724 0 640800 -388.62724 -388.62724 1.437653e-06 -2.8512564e-06 5.1256896e-06 2.0385259e-06 -388.62724 0 640900 -388.62724 -388.62724 5.9306583e-08 8.0343018e-08 5.5794593e-08 4.1782138e-08 -388.62724 0 640994 -388.62724 -388.62724 1.7895143e-08 1.4836825e-08 4.4703851e-09 3.4378218e-08 -388.62724 0 Loop time of 0.902399 on 1 procs for 916 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 = -388.6255754 -388.627240448 -388.627240448 Force two-norm initial, final = 0.366646 4.58825e-11 Force max component initial, final = 0.282555 4.16029e-11 Final line search alpha, max atom move = 1 4.16029e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73989 | 0.73989 | 0.73989 | 0.0 | 81.99 Neigh | 0.038051 | 0.038051 | 0.038051 | 0.0 | 4.22 Comm | 0.029415 | 0.029415 | 0.029415 | 0.0 | 3.26 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.12 Other | | 0.09378 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 77 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640994 -388.62281 -388.62281 45.489228 131.47464 -33.374741 38.367788 -388.62281 0 641000 -388.62293 -388.62293 -9.1321986 -11.886463 -6.8597261 -8.6504063 -388.62293 0 641100 -388.62304 -388.62304 -5.9602845 -5.8393358 -5.3095983 -6.7319193 -388.62304 0 641200 -388.62304 -388.62304 -1.6899273 -1.3682 -2.1281817 -1.5734002 -388.62304 0 641300 -388.62305 -388.62305 -3.136696 -2.7682847 -3.6939777 -2.9478257 -388.62305 0 641400 -388.62305 -388.62305 -0.013277944 -0.037863442 0.015898571 -0.017868961 -388.62305 0 641500 -388.62305 -388.62305 -0.0042405158 -0.0026408207 -0.0067372567 -0.0033434699 -388.62305 0 641600 -388.62305 -388.62305 -1.837012e-05 -8.9909616e-05 -1.164804e-05 4.6447294e-05 -388.62305 0 641700 -388.62305 -388.62305 -1.3878382e-05 -1.3682321e-05 -1.5222234e-05 -1.2730591e-05 -388.62305 0 641800 -388.62305 -388.62305 -2.2129892e-08 3.4390096e-07 -9.0987288e-08 -3.1930335e-07 -388.62305 0 641900 -388.62305 -388.62305 -6.3578083e-09 -1.5857386e-08 -1.7569911e-09 -1.4590482e-09 -388.62305 0 641939 -388.62305 -388.62305 -3.7975287e-10 -2.6245439e-09 -5.746623e-10 2.0599476e-09 -388.62305 0 Loop time of 0.88123 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622813112 -388.623049688 -388.623049688 Force two-norm initial, final = 0.174083 6.14857e-12 Force max component initial, final = 0.159184 3.17776e-12 Final line search alpha, max atom move = 1 3.17776e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74779 | 0.74779 | 0.74779 | 0.0 | 84.86 Neigh | 0.0072649 | 0.0072649 | 0.0072649 | 0.0 | 0.82 Comm | 0.028082 | 0.028082 | 0.028082 | 0.0 | 3.19 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.13 Other | | 0.09676 | | | 10.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641939 -388.62602 -388.62602 -52.470475 -36.584984 -21.79112 -99.035321 -388.62602 0 642000 -388.62619 -388.62619 -10.275214 -12.545665 -15.12609 -3.1538872 -388.62619 0 642100 -388.62621 -388.62621 0.47541572 0.23045879 0.013339661 1.1824487 -388.62621 0 642200 -388.62621 -388.62621 -0.26188921 -0.067253311 0.10845354 -0.82686785 -388.62621 0 642300 -388.62621 -388.62621 0.013666582 0.017489803 0.023418775 9.1167814e-05 -388.62621 0 642400 -388.62621 -388.62621 1.751754e-05 1.6487849e-05 1.5540777e-05 2.0523995e-05 -388.62621 0 642500 -388.62621 -388.62621 -9.8556163e-09 3.2569735e-08 -1.8419158e-07 1.22055e-07 -388.62621 0 642600 -388.62621 -388.62621 2.0676414e-08 5.8328943e-09 3.2948745e-08 2.3247603e-08 -388.62621 0 642617 -388.62621 -388.62621 -5.4100532e-09 -1.0952919e-08 8.7971401e-10 -6.156955e-09 -388.62621 0 Loop time of 0.69694 on 1 procs for 678 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 = -388.626024445 -388.626213005 -388.626213005 Force two-norm initial, final = 0.131691 1.74502e-11 Force max component initial, final = 0.119932 1.32613e-11 Final line search alpha, max atom move = 1 1.32613e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54821 | 0.54821 | 0.54821 | 0.0 | 78.66 Neigh | 0.055966 | 0.055966 | 0.055966 | 0.0 | 8.03 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 3.46 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.11 Other | | 0.06773 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 116 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 : 642617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642617 -388.63625 -388.63625 -131.54156 -180.37078 -9.3821622 -204.87174 -388.63625 0 642700 -388.63754 -388.63754 -1.7479385 3.1043588 -7.3645619 -0.98361249 -388.63754 0 642800 -388.63759 -388.63759 -0.56885907 1.8369583 -0.80997397 -2.7335616 -388.63759 0 642900 -388.63759 -388.63759 -0.02637348 0.0054151157 -0.17848768 0.093952122 -388.63759 0 643000 -388.63759 -388.63759 0.00039523445 0.00041090335 -0.001174968 0.001949768 -388.63759 0 643100 -388.63759 -388.63759 2.2053586e-05 2.3908826e-05 1.0517179e-05 3.1734753e-05 -388.63759 0 643184 -388.63759 -388.63759 6.4246797e-07 8.3541729e-07 4.2392757e-08 1.0495939e-06 -388.63759 0 Loop time of 0.574565 on 1 procs for 567 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 = -388.636252023 -388.637588379 -388.637588379 Force two-norm initial, final = 0.336534 4.58943e-09 Force max component initial, final = 0.24805 1.2708e-09 Final line search alpha, max atom move = 1 1.2708e-09 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45749 | 0.45749 | 0.45749 | 0.0 | 79.62 Neigh | 0.039848 | 0.039848 | 0.039848 | 0.0 | 6.94 Comm | 0.019626 | 0.019626 | 0.019626 | 0.0 | 3.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.05684 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643184 -388.65507 -388.65507 -151.84106 -220.8676 4.3743152 -239.0299 -388.65507 0 643200 -388.65676 -388.65676 14.348726 19.934829 14.776824 8.3345268 -388.65676 0 643300 -388.65746 -388.65746 -1.2061725 -3.0062922 -1.7206918 1.1084666 -388.65746 0 643400 -388.65746 -388.65746 2.1317572 0.020808366 2.2081308 4.1663324 -388.65746 0 643500 -388.65747 -388.65747 -0.0085946087 0.065177911 0.015735625 -0.10669736 -388.65747 0 643600 -388.65747 -388.65747 -0.015184881 -0.047035594 0.069425744 -0.067944792 -388.65747 0 643700 -388.65747 -388.65747 -0.00063023516 0.00026669416 -0.00091413498 -0.0012432647 -388.65747 0 643800 -388.65747 -388.65747 -1.2120529e-07 -2.1544254e-07 -1.5536674e-07 7.1933993e-09 -388.65747 0 643900 -388.65747 -388.65747 6.5884961e-09 1.1749239e-08 9.1207727e-09 -1.1045232e-09 -388.65747 0 644000 -388.65747 -388.65747 5.3941753e-09 5.5487996e-09 4.7799485e-09 5.8537777e-09 -388.65747 0 644025 -388.65747 -388.65747 -5.0144639e-09 -5.7822759e-09 -5.3837185e-09 -3.8773972e-09 -388.65747 0 Loop time of 0.81443 on 1 procs for 841 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655069302 -388.657466146 -388.657466146 Force two-norm initial, final = 0.405255 1.36994e-11 Force max component initial, final = 0.289267 6.99451e-12 Final line search alpha, max atom move = 1 6.99451e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66862 | 0.66862 | 0.66862 | 0.0 | 82.10 Neigh | 0.034771 | 0.034771 | 0.034771 | 0.0 | 4.27 Comm | 0.027318 | 0.027318 | 0.027318 | 0.0 | 3.35 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00097179 | 0.00097179 | 0.00097179 | 0.0 | 0.12 Other | | 0.08256 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644025 -388.68344 -388.68344 -157.98354 -204.05481 -1.3518984 -268.54391 -388.68344 0 644100 -388.68669 -388.68669 4.4060661 -8.7654748 17.750985 4.2326879 -388.68669 0 644200 -388.68677 -388.68677 0.11003217 -0.0044148444 0.39602219 -0.061510829 -388.68677 0 644300 -388.68677 -388.68677 0.43195858 0.33958364 1.3988628 -0.44257067 -388.68677 0 644400 -388.68677 -388.68677 0.58305278 0.14066212 0.60593181 1.0025644 -388.68677 0 644462 -388.68677 -388.68677 0.0066488509 -0.0098986288 0.030047157 -0.00020197561 -388.68677 0 Loop time of 0.460271 on 1 procs for 437 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 = -388.683444951 -388.686772125 -388.686772125 Force two-norm initial, final = 0.425358 3.84305e-05 Force max component initial, final = 0.324793 3.6314e-05 Final line search alpha, max atom move = 1 3.6314e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35466 | 0.35466 | 0.35466 | 0.0 | 77.05 Neigh | 0.044955 | 0.044955 | 0.044955 | 0.0 | 9.77 Comm | 0.016161 | 0.016161 | 0.016161 | 0.0 | 3.51 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.11 Other | | 0.04388 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 644462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644462 -388.72383 -388.72383 -205.19395 -210.06751 -27.93795 -377.57639 -388.72383 0 644500 -388.72816 -388.72816 24.551995 -47.168358 42.577406 78.246938 -388.72816 0 644600 -388.72857 -388.72857 -8.7427179 -13.922402 -17.303062 4.9973103 -388.72857 0 644700 -388.72867 -388.72867 -3.458338 -9.2045165 -7.0283218 5.8578242 -388.72867 0 644800 -388.72868 -388.72868 -2.0095995 -2.448665 -3.2478312 -0.33230226 -388.72868 0 644900 -388.72868 -388.72868 -0.02110381 0.2810174 -0.075740128 -0.26858871 -388.72868 0 645000 -388.72868 -388.72868 -0.00070351669 -0.0039379687 0.0039458144 -0.0021183958 -388.72868 0 645100 -388.72868 -388.72868 0.00010059299 9.5065343e-05 9.5816244e-05 0.0001108974 -388.72868 0 645200 -388.72868 -388.72868 -2.0425031e-07 1.5948163e-05 2.1076052e-05 -3.7636966e-05 -388.72868 0 645238 -388.72868 -388.72868 2.4071638e-08 -8.0643595e-08 7.97739e-08 7.3084608e-08 -388.72868 0 Loop time of 0.885038 on 1 procs for 776 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 = -388.723830415 -388.728681989 -388.728681989 Force two-norm initial, final = 0.543675 3.27356e-10 Force max component initial, final = 0.456374 9.74116e-11 Final line search alpha, max atom move = 1 9.74116e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61439 | 0.61439 | 0.61439 | 0.0 | 69.42 Neigh | 0.15845 | 0.15845 | 0.15845 | 0.0 | 17.90 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 3.84 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.09 Other | | 0.07718 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 317 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645238 -388.78282 -388.78282 -268.22515 -205.68091 -44.074722 -554.91982 -388.78282 0 645300 -388.78992 -388.78992 -17.063987 -62.692832 18.302879 -6.8020087 -388.78992 0 645400 -388.79011 -388.79011 5.1522661 -2.0338115 9.8168597 7.6737501 -388.79011 0 645500 -388.79013 -388.79013 -4.9273619 -1.5671731 -6.2814434 -6.9334691 -388.79013 0 645600 -388.79013 -388.79013 0.12343159 -0.55483905 0.67528078 0.24985303 -388.79013 0 645700 -388.79014 -388.79014 -0.00088301247 -0.047499012 0.012195198 0.032654776 -388.79014 0 645800 -388.79014 -388.79014 0.12390147 0.21654894 0.075500545 0.079654933 -388.79014 0 645900 -388.79014 -388.79014 -0.0068644985 0.00021672127 -0.010569066 -0.010241151 -388.79014 0 646000 -388.79014 -388.79014 0.00010696235 0.0038512229 -0.0022156106 -0.0013147252 -388.79014 0 646100 -388.79014 -388.79014 -2.6302518e-06 1.1527291e-06 -6.95905e-06 -2.0844346e-06 -388.79014 0 646187 -388.79014 -388.79014 2.6359878e-09 1.2896242e-08 -7.5839972e-09 2.5957182e-09 -388.79014 0 Loop time of 1.02306 on 1 procs for 949 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.782817025 -388.790135949 -388.790135949 Force two-norm initial, final = 0.740773 2.43448e-11 Force max component initial, final = 0.670226 1.55637e-11 Final line search alpha, max atom move = 1 1.55637e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7678 | 0.7678 | 0.7678 | 0.0 | 75.05 Neigh | 0.12098 | 0.12098 | 0.12098 | 0.0 | 11.83 Comm | 0.036806 | 0.036806 | 0.036806 | 0.0 | 3.60 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.11 Other | | 0.09616 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 646187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646187 -388.86637 -388.86637 -278.30598 -105.88289 -37.807428 -691.22762 -388.86637 0 646200 -388.87181 -388.87181 -180.42501 -214.50936 -129.26637 -197.49932 -388.87181 0 646300 -388.87459 -388.87459 25.13785 19.184775 17.353887 38.874889 -388.87459 0 646400 -388.87478 -388.87478 0.13389411 0.40953894 -0.68524988 0.67739327 -388.87478 0 646500 -388.87478 -388.87478 -0.17519061 -0.59074385 0.18690269 -0.12173067 -388.87478 0 646600 -388.87478 -388.87478 0.35829487 0.32194706 0.41562966 0.33730788 -388.87478 0 646700 -388.87478 -388.87478 -0.0018040824 -0.002664489 -0.0019916728 -0.00075608525 -388.87478 0 646800 -388.87478 -388.87478 8.0594068e-06 8.331521e-06 1.7006478e-05 -1.1597785e-06 -388.87478 0 646900 -388.87478 -388.87478 3.726413e-06 3.5825152e-06 3.7597484e-06 3.8369755e-06 -388.87478 0 647000 -388.87478 -388.87478 2.0819537e-09 1.3282088e-09 9.995133e-10 3.9181391e-09 -388.87478 0 647020 -388.87478 -388.87478 -5.0063668e-09 -6.5824652e-09 -5.1209132e-09 -3.315722e-09 -388.87478 0 Loop time of 0.904059 on 1 procs for 833 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 = -388.866366966 -388.87477948 -388.87477948 Force two-norm initial, final = 0.874572 1.1169e-11 Force max component initial, final = 0.834144 7.93685e-12 Final line search alpha, max atom move = 1 7.93685e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66303 | 0.66303 | 0.66303 | 0.0 | 73.34 Neigh | 0.12458 | 0.12458 | 0.12458 | 0.0 | 13.78 Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 3.65 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.11 Other | | 0.08221 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 250 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 : 647020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647020 -388.96848 -388.96848 -225.53289 2.4814097 1.7350592 -680.81512 -388.96848 0 647100 -388.97552 -388.97552 -6.7954087 -10.598032 8.3066195 -18.094814 -388.97552 0 647200 -388.97561 -388.97561 -0.047002568 -2.6892042 -0.70268386 3.2508803 -388.97561 0 647300 -388.97562 -388.97562 -4.3105197 -3.0053931 -3.0683235 -6.8578425 -388.97562 0 647400 -388.97562 -388.97562 -0.51766186 -1.061183 -0.21489759 -0.27690499 -388.97562 0 647500 -388.97562 -388.97562 0.0016692719 0.0015416022 0.0014286029 0.0020376107 -388.97562 0 647567 -388.97562 -388.97562 -1.2717387e-05 -0.0001361417 -6.7256939e-06 0.00010471524 -388.97562 0 Loop time of 0.55641 on 1 procs for 547 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968476853 -388.975621196 -388.975621196 Force two-norm initial, final = 0.853844 3.16511e-07 Force max component initial, final = 0.820986 1.64052e-07 Final line search alpha, max atom move = 1 1.64052e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42382 | 0.42382 | 0.42382 | 0.0 | 76.17 Neigh | 0.059489 | 0.059489 | 0.059489 | 0.0 | 10.69 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 3.57 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.11 Other | | 0.05248 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 120 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647567 -389.07762 -389.07762 -200.43319 30.550634 10.232042 -642.08225 -389.07762 0 647600 -389.08339 -389.08339 -14.813188 11.359304 -14.567281 -41.231586 -389.08339 0 647700 -389.08375 -389.08375 -11.759321 -1.1093049 -7.9125395 -26.256119 -389.08375 0 647800 -389.08384 -389.08384 -13.338134 -9.0060836 -10.961654 -20.046663 -389.08384 0 647900 -389.08385 -389.08385 -1.3111762 -0.0076799349 -0.19880299 -3.7270456 -389.08385 0 648000 -389.08385 -389.08385 0.011097961 -0.038281784 0.094209883 -0.022634216 -389.08385 0 648100 -389.08385 -389.08385 -0.00049379751 -0.0060068451 -0.0014114205 0.0059368731 -389.08385 0 648200 -389.08385 -389.08385 0.00076731856 0.00096742513 3.6676102e-05 0.0012978544 -389.08385 0 648300 -389.08385 -389.08385 -3.3767425e-05 -3.3858639e-05 -3.5460344e-05 -3.1983292e-05 -389.08385 0 648400 -389.08385 -389.08385 2.836778e-08 3.3977302e-08 2.6066034e-08 2.5060004e-08 -389.08385 0 648463 -389.08385 -389.08385 -9.778926e-10 -1.1042087e-09 -1.0944789e-09 -7.3499021e-10 -389.08385 0 Loop time of 1.01317 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07761804 -389.08385342 -389.08385342 Force two-norm initial, final = 0.811404 2.93973e-12 Force max component initial, final = 0.773903 1.33007e-12 Final line search alpha, max atom move = 1 1.33007e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72955 | 0.72955 | 0.72955 | 0.0 | 72.01 Neigh | 0.15415 | 0.15415 | 0.15415 | 0.0 | 15.21 Comm | 0.036474 | 0.036474 | 0.036474 | 0.0 | 3.60 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.10 Other | | 0.09178 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 292 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648463 -389.18533 -389.18533 -187.06372 25.192448 -4.3007246 -582.08287 -389.18533 0 648500 -389.1902 -389.1902 25.364249 6.5060743 64.483517 5.1031569 -389.1902 0 648600 -389.19051 -389.19051 -28.08231 -26.413078 -38.391812 -19.442039 -389.19051 0 648700 -389.19052 -389.19052 0.19400462 -1.0015156 0.37402465 1.2095048 -389.19052 0 648800 -389.19052 -389.19052 0.22618178 0.39780335 0.1865929 0.094149105 -389.19052 0 648900 -389.19052 -389.19052 -0.057386268 -0.064066479 -0.057911225 -0.050181101 -389.19052 0 649000 -389.19052 -389.19052 -0.00087262687 -7.2292923e-05 -0.0027158619 0.00017027419 -389.19052 0 649100 -389.19052 -389.19052 -0.001333186 -0.00079159929 -0.0032488479 4.0889324e-05 -389.19052 0 649115 -389.19052 -389.19052 0.00016146318 -0.00073315552 -0.00018503987 0.0014025849 -389.19052 0 Loop time of 0.674576 on 1 procs for 652 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 = -389.185333035 -389.190520622 -389.190520622 Force two-norm initial, final = 0.738569 4.23752e-06 Force max component initial, final = 0.701344 1.69054e-06 Final line search alpha, max atom move = 1 1.69054e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52825 | 0.52825 | 0.52825 | 0.0 | 78.31 Neigh | 0.058227 | 0.058227 | 0.058227 | 0.0 | 8.63 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 3.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.11 Other | | 0.06448 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 649115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649115 -389.28364 -389.28364 -212.53548 -33.652657 -36.376894 -567.57688 -389.28364 0 649200 -389.28841 -389.28841 -3.3701403 5.3724523 -8.096738 -7.3861351 -389.28841 0 649300 -389.28845 -389.28845 0.055854117 -0.023047008 0.019656696 0.17095266 -389.28845 0 649400 -389.28846 -389.28846 -0.012401705 0.013251957 0.085850589 -0.13630766 -389.28846 0 649500 -389.28846 -389.28846 -0.22682179 -0.61517431 0.63830293 -0.70359398 -389.28846 0 649570 -389.28846 -389.28846 -0.0010248659 -0.00063955984 -0.001005305 -0.0014297328 -389.28846 0 Loop time of 0.475932 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.283638881 -389.288455209 -389.288455209 Force two-norm initial, final = 0.719975 4.27803e-06 Force max component initial, final = 0.683674 1.7227e-06 Final line search alpha, max atom move = 1 1.7227e-06 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37178 | 0.37178 | 0.37178 | 0.0 | 78.12 Neigh | 0.041169 | 0.041169 | 0.041169 | 0.0 | 8.65 Comm | 0.01636 | 0.01636 | 0.01636 | 0.0 | 3.44 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.13 Other | | 0.04593 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649570 -389.36877 -389.36877 -241.77863 -114.66967 -58.811656 -551.85455 -389.36877 0 649600 -389.3727 -389.3727 17.658733 28.973024 37.025477 -13.022302 -389.3727 0 649700 -389.37311 -389.37311 1.1490821 -2.1880735 3.10374 2.5315799 -389.37311 0 649800 -389.37316 -389.37316 0.060069468 0.51442163 -0.19818636 -0.13602687 -389.37316 0 649900 -389.37316 -389.37316 0.06137473 -0.180647 -0.0077368991 0.37250809 -389.37316 0 650000 -389.37316 -389.37316 -0.74033771 -0.73780581 -0.63642881 -0.84677852 -389.37316 0 650100 -389.37316 -389.37316 -7.9911066e-05 0.00049326128 -0.00016259229 -0.00057040219 -389.37316 0 650200 -389.37316 -389.37316 -1.199398e-06 5.7247246e-06 -1.2314176e-05 2.9912578e-06 -389.37316 0 650300 -389.37316 -389.37316 -4.6197045e-07 -4.4503084e-07 -5.0585783e-07 -4.3502268e-07 -389.37316 0 650400 -389.37316 -389.37316 -7.7155255e-09 -4.2176154e-09 -6.6937607e-09 -1.22352e-08 -389.37316 0 650406 -389.37316 -389.37316 -2.3294103e-08 -2.3851259e-08 -2.6944689e-08 -1.9086361e-08 -389.37316 0 Loop time of 0.846204 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.368770872 -389.373158178 -389.373158178 Force two-norm initial, final = 0.711135 5.05088e-11 Force max component initial, final = 0.664529 3.24321e-11 Final line search alpha, max atom move = 1 3.24321e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66376 | 0.66376 | 0.66376 | 0.0 | 78.44 Neigh | 0.071388 | 0.071388 | 0.071388 | 0.0 | 8.44 Comm | 0.028315 | 0.028315 | 0.028315 | 0.0 | 3.35 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.12 Other | | 0.08154 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650406 -389.43681 -389.43681 -226.18691 -155.76693 -54.104023 -468.68977 -389.43681 0 650500 -389.43995 -389.43995 -6.1710941 -6.5976903 -16.116796 4.2012044 -389.43995 0 650600 -389.43996 -389.43996 -0.12045151 -0.22467937 -0.20149133 0.064816174 -389.43996 0 650700 -389.43996 -389.43996 -0.0081734839 -0.011940903 -0.01751501 0.0049354606 -389.43996 0 650800 -389.43996 -389.43996 0.10095516 0.098584465 0.12237608 0.081904924 -389.43996 0 650900 -389.43996 -389.43996 0.0001606534 0.00014172009 0.0001802577 0.00015998241 -389.43996 0 651000 -389.43996 -389.43996 2.6168579e-06 2.2858825e-06 2.8306859e-06 2.7340054e-06 -389.43996 0 651100 -389.43996 -389.43996 3.8917971e-09 1.3514776e-09 7.5071959e-09 2.8167179e-09 -389.43996 0 651169 -389.43996 -389.43996 -4.2855176e-09 -3.7322361e-09 -7.1495835e-09 -1.9747333e-09 -389.43996 0 Loop time of 0.759131 on 1 procs for 763 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.436814231 -389.439959127 -389.439959127 Force two-norm initial, final = 0.620666 1.03444e-11 Force max component initial, final = 0.564185 8.60268e-12 Final line search alpha, max atom move = 1 8.60268e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62676 | 0.62676 | 0.62676 | 0.0 | 82.56 Neigh | 0.028868 | 0.028868 | 0.028868 | 0.0 | 3.80 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 3.23 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.12 Other | | 0.07795 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651169 -389.48274 -389.48274 -163.08812 -172.69582 -24.282544 -292.286 -389.48274 0 651200 -389.48407 -389.48407 10.45896 3.8495975 0.41553525 27.111748 -389.48407 0 651300 -389.48414 -389.48414 0.097588192 0.046766946 0.33287887 -0.086881241 -389.48414 0 651400 -389.48414 -389.48414 -0.010314164 -0.016471213 -0.024551214 0.010079936 -389.48414 0 651500 -389.48414 -389.48414 -0.0011147379 -0.004633585 0.0033686576 -0.0020792863 -389.48414 0 651600 -389.48414 -389.48414 4.4261808e-06 4.3215336e-06 4.2360766e-06 4.7209322e-06 -389.48414 0 651700 -389.48414 -389.48414 1.926834e-09 3.0166819e-08 -5.0114904e-08 2.5728587e-08 -389.48414 0 651715 -389.48414 -389.48414 1.0234079e-09 4.1844132e-10 1.2763461e-09 1.3754363e-09 -389.48414 0 Loop time of 0.551146 on 1 procs for 546 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 = -389.482737416 -389.484135696 -389.484135696 Force two-norm initial, final = 0.424766 3.38414e-12 Force max component initial, final = 0.351725 1.65524e-12 Final line search alpha, max atom move = 1 1.65524e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45093 | 0.45093 | 0.45093 | 0.0 | 81.82 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 4.34 Comm | 0.017886 | 0.017886 | 0.017886 | 0.0 | 3.25 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00063276 | 0.00063276 | 0.00063276 | 0.0 | 0.11 Other | | 0.05764 | | | 10.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651715 -389.50339 -389.50339 -46.006372 -138.50658 34.733533 -34.246071 -389.50339 0 651800 -389.50346 -389.50346 0.80887431 0.47819631 -0.84421519 2.7926418 -389.50346 0 651900 -389.50346 -389.50346 0.2291253 -0.19254343 0.022568856 0.85735046 -389.50346 0 652000 -389.50346 -389.50346 0.060304945 -0.081601569 0.12175365 0.14076276 -389.50346 0 652100 -389.50346 -389.50346 -0.0029731483 -0.0082885689 0.022636298 -0.023267174 -389.50346 0 652200 -389.50346 -389.50346 0.00088287766 0.00079316572 0.00079698545 0.0010584818 -389.50346 0 652300 -389.50346 -389.50346 -8.9853191e-07 -1.1553898e-06 -8.1520482e-07 -7.2500106e-07 -389.50346 0 652400 -389.50346 -389.50346 1.0200107e-09 3.5361355e-09 1.3200402e-09 -1.7961436e-09 -389.50346 0 652424 -389.50346 -389.50346 -7.4070204e-09 -9.1276707e-10 -1.4894862e-08 -6.4134319e-09 -389.50346 0 Loop time of 0.670611 on 1 procs for 709 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 = -389.503391037 -389.503464873 -389.503464873 Force two-norm initial, final = 0.1789 2.0078e-11 Force max component initial, final = 0.166635 1.79167e-11 Final line search alpha, max atom move = 1 1.79167e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57538 | 0.57538 | 0.57538 | 0.0 | 85.80 Neigh | 0.0021532 | 0.0021532 | 0.0021532 | 0.0 | 0.32 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 3.12 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.07121 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652424 -389.49939 -389.49939 67.09279 -62.775342 81.660317 182.3934 -389.49939 0 652500 -389.4997 -389.4997 1.2153185 2.3811052 2.4584957 -1.1936453 -389.4997 0 652600 -389.49971 -389.49971 1.6510557 2.8532566 1.6848592 0.41505138 -389.49971 0 652700 -389.49971 -389.49971 0.74878487 0.19390085 0.69293431 1.3595195 -389.49971 0 652800 -389.49971 -389.49971 -0.025620374 -0.00575358 -0.033107469 -0.038000073 -389.49971 0 652900 -389.49971 -389.49971 0.00054344623 -0.00034443962 0.0062004049 -0.0042256266 -389.49971 0 653000 -389.49971 -389.49971 0.00070556903 0.00081278837 0.0075011553 -0.0061972366 -389.49971 0 653100 -389.49971 -389.49971 0.0024481428 0.0022610306 0.0030391547 0.0020442431 -389.49971 0 653200 -389.49971 -389.49971 6.3498769e-06 7.6366867e-06 6.6909307e-06 4.7220132e-06 -389.49971 0 653300 -389.49971 -389.49971 -5.2136657e-08 -4.2177505e-08 -5.4490211e-08 -5.9742255e-08 -389.49971 0 653400 -389.49971 -389.49971 -1.6730949e-09 -1.9906279e-09 -3.6596164e-09 6.309595e-10 -389.49971 0 653425 -389.49971 -389.49971 4.8870002e-10 7.0483011e-10 2.0948528e-09 -1.3335828e-09 -389.49971 0 Loop time of 0.952215 on 1 procs for 1001 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 = -389.499388869 -389.499709171 -389.499709171 Force two-norm initial, final = 0.257057 5.11164e-12 Force max component initial, final = 0.219421 2.52015e-12 Final line search alpha, max atom move = 1 2.52015e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78861 | 0.78861 | 0.78861 | 0.0 | 82.82 Neigh | 0.035346 | 0.035346 | 0.035346 | 0.0 | 3.71 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 3.17 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0011008 | 0.0011008 | 0.0011008 | 0.0 | 0.12 Other | | 0.09675 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 653425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653425 -389.47565 -389.47565 121.34549 -13.588046 100.14689 277.47764 -389.47565 0 653500 -389.4765 -389.4765 5.0693284 6.4750956 5.1064766 3.6264129 -389.4765 0 653600 -389.4765 -389.4765 0.54699067 0.90875202 -0.60838648 1.3406065 -389.4765 0 653700 -389.47651 -389.47651 0.034902255 0.055661929 0.56776871 -0.51872387 -389.47651 0 653800 -389.47651 -389.47651 -1.3235346e-07 6.8638342e-05 -6.5207962e-05 -3.8274399e-06 -389.47651 0 653847 -389.47651 -389.47651 0.0006721434 0.00061040174 0.00073783749 0.00066819096 -389.47651 0 Loop time of 0.416668 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 = -389.475649986 -389.476511437 -389.476511437 Force two-norm initial, final = 0.36803 1.40592e-06 Force max component initial, final = 0.333835 8.87778e-07 Final line search alpha, max atom move = 1 8.87778e-07 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33985 | 0.33985 | 0.33985 | 0.0 | 81.56 Neigh | 0.020447 | 0.020447 | 0.020447 | 0.0 | 4.91 Comm | 0.013633 | 0.013633 | 0.013633 | 0.0 | 3.27 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.11 Other | | 0.04218 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 653847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653847 -389.43655 -389.43655 142.98742 18.112437 105.0507 305.79912 -389.43655 0 653900 -389.43778 -389.43778 3.5935913 1.1988925 1.687037 7.8948444 -389.43778 0 654000 -389.4378 -389.4378 2.0908638 -2.2311743 2.9427661 5.5609997 -389.4378 0 654100 -389.4378 -389.4378 2.44623 5.8088525 -0.62057315 2.1504106 -389.4378 0 654200 -389.4378 -389.4378 0.36778843 -1.8597843 0.85261303 2.1105366 -389.4378 0 654300 -389.4378 -389.4378 0.010843213 0.0044322784 0.030665948 -0.0025685864 -389.4378 0 654400 -389.4378 -389.4378 0.009659359 0.017595116 -0.012935571 0.024318532 -389.4378 0 654500 -389.4378 -389.4378 0.0010257284 0.0066818091 0.0017000967 -0.0053047206 -389.4378 0 654600 -389.4378 -389.4378 -3.6419922e-07 -0.00019457999 -0.00017138738 0.00036487477 -389.4378 0 654690 -389.4378 -389.4378 -7.4960501e-08 -3.2826659e-07 4.7448478e-07 -3.7109969e-07 -389.4378 0 Loop time of 0.843972 on 1 procs for 843 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 = -389.436545649 -389.437802618 -389.437802618 Force two-norm initial, final = 0.409431 8.33955e-10 Force max component initial, final = 0.367959 5.71007e-10 Final line search alpha, max atom move = 1 5.71007e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69234 | 0.69234 | 0.69234 | 0.0 | 82.03 Neigh | 0.036841 | 0.036841 | 0.036841 | 0.0 | 4.37 Comm | 0.028273 | 0.028273 | 0.028273 | 0.0 | 3.35 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.12 Other | | 0.08534 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654690 -389.38698 -389.38698 103.4903 -36.960147 85.663376 261.76768 -389.38698 0 654700 -389.38804 -389.38804 35.104418 46.130124 17.539304 41.643825 -389.38804 0 654800 -389.38816 -389.38816 -0.52748091 -0.66575339 -0.14712051 -0.76956883 -389.38816 0 654900 -389.38816 -389.38816 -0.021606227 0.095696479 -0.0050907176 -0.15542444 -389.38816 0 655000 -389.38816 -389.38816 -0.012891139 -0.010827723 -0.013133303 -0.014712392 -389.38816 0 655100 -389.38816 -389.38816 -0.00017809806 -0.00015681707 -0.00015586266 -0.00022161445 -389.38816 0 655200 -389.38816 -389.38816 -1.2455438e-08 -1.1046496e-08 -9.9064035e-09 -1.6413414e-08 -389.38816 0 655276 -389.38816 -389.38816 -2.4001343e-08 -2.93889e-08 -1.5711258e-08 -2.6903872e-08 -389.38816 0 Loop time of 0.561019 on 1 procs for 586 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 = -389.386976781 -389.388162501 -389.388162501 Force two-norm initial, final = 0.357968 5.18397e-11 Force max component initial, final = 0.315025 3.53763e-11 Final line search alpha, max atom move = 1 3.53763e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46012 | 0.46012 | 0.46012 | 0.0 | 82.01 Neigh | 0.026167 | 0.026167 | 0.026167 | 0.0 | 4.66 Comm | 0.018056 | 0.018056 | 0.018056 | 0.0 | 3.22 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.11 Other | | 0.0559 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 655276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655276 -389.33261 -389.33261 94.626888 -29.04612 58.005922 254.92086 -389.33261 0 655300 -389.33368 -389.33368 -1.7078222 -0.70141667 -3.3299677 -1.0920823 -389.33368 0 655400 -389.33373 -389.33373 -0.063320051 -0.10013074 0.18357493 -0.27340435 -389.33373 0 655500 -389.33373 -389.33373 0.61767645 0.42558399 0.99747434 0.42997103 -389.33373 0 655600 -389.33373 -389.33373 0.15271983 0.20295481 0.14201783 0.11318686 -389.33373 0 655700 -389.33373 -389.33373 -0.021279762 -0.029111798 -0.0081062485 -0.02662124 -389.33373 0 655723 -389.33373 -389.33373 0.00029237689 0.00014537799 0.00042434037 0.00030741232 -389.33373 0 Loop time of 0.439265 on 1 procs for 447 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 = -389.332612633 -389.333730542 -389.333730542 Force two-norm initial, final = 0.33949 1.38959e-06 Force max component initial, final = 0.306818 5.10798e-07 Final line search alpha, max atom move = 1 5.10798e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36195 | 0.36195 | 0.36195 | 0.0 | 82.40 Neigh | 0.018194 | 0.018194 | 0.018194 | 0.0 | 4.14 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 3.20 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04444 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 655723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655723 -389.28046 -389.28046 145.71038 77.585746 39.155444 320.38994 -389.28046 0 655800 -389.28174 -389.28174 -1.546616 -1.0604474 0.35705135 -3.9364521 -389.28174 0 655900 -389.28174 -389.28174 -0.014301493 0.79959397 0.10011885 -0.94261729 -389.28174 0 656000 -389.28174 -389.28174 0.3439098 0.23506913 0.39761588 0.39904441 -389.28174 0 656100 -389.28174 -389.28174 -0.00025739767 0.027448056 0.0069310079 -0.035151257 -389.28174 0 656200 -389.28174 -389.28174 -8.6273453e-07 -2.750719e-05 2.6144677e-05 -1.2256908e-06 -389.28174 0 656300 -389.28174 -389.28174 8.4619221e-07 7.5710027e-07 9.320913e-07 8.4938508e-07 -389.28174 0 656400 -389.28174 -389.28174 2.069055e-08 3.6028489e-08 3.7739199e-08 -1.1696038e-08 -389.28174 0 656429 -389.28174 -389.28174 1.3229311e-09 4.676674e-09 -2.1651308e-10 -4.9136757e-10 -389.28174 0 Loop time of 0.698223 on 1 procs for 706 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 = -389.280457166 -389.281741417 -389.281741417 Force two-norm initial, final = 0.41739 1.08035e-11 Force max component initial, final = 0.385657 5.63003e-12 Final line search alpha, max atom move = 1 5.63003e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.574 | 0.574 | 0.574 | 0.0 | 82.21 Neigh | 0.029275 | 0.029275 | 0.029275 | 0.0 | 4.19 Comm | 0.022596 | 0.022596 | 0.022596 | 0.0 | 3.24 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.12 Other | | 0.07137 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656429 -389.23666 -389.23666 171.93933 139.88763 33.985966 341.9444 -389.23666 0 656500 -389.2377 -389.2377 -5.387738 -5.1224467 -5.409493 -5.6312742 -389.2377 0 656600 -389.23772 -389.23772 -0.019237455 -0.098129988 -0.021988489 0.062406112 -389.23772 0 656700 -389.23772 -389.23772 -0.00033537606 -0.00093829172 0.0010375239 -0.0011053604 -389.23772 0 656800 -389.23772 -389.23772 -0.0011829761 -0.0011650002 -0.0011868995 -0.0011970285 -389.23772 0 656900 -389.23772 -389.23772 5.6460742e-09 1.6840977e-07 -7.9326291e-08 -7.2145255e-08 -389.23772 0 657000 -389.23772 -389.23772 -4.3980278e-09 -2.3804006e-09 -5.5469691e-10 -1.0258986e-08 -389.23772 0 657023 -389.23772 -389.23772 5.6270708e-09 5.6659069e-09 6.1992669e-09 5.0160386e-09 -389.23772 0 Loop time of 0.57588 on 1 procs for 594 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 = -389.236663846 -389.237715291 -389.237715291 Force two-norm initial, final = 0.456678 1.34507e-11 Force max component initial, final = 0.411677 7.46659e-12 Final line search alpha, max atom move = 1 7.46659e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47116 | 0.47116 | 0.47116 | 0.0 | 81.82 Neigh | 0.027483 | 0.027483 | 0.027483 | 0.0 | 4.77 Comm | 0.018709 | 0.018709 | 0.018709 | 0.0 | 3.25 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.11 Other | | 0.05773 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657023 -389.20346 -389.20346 187.80434 179.6849 30.898517 352.8296 -389.20346 0 657100 -389.20428 -389.20428 1.6922713 -3.4378244 3.5014469 5.0131912 -389.20428 0 657200 -389.2043 -389.2043 0.2865144 1.6261683 0.26334676 -1.0299719 -389.2043 0 657300 -389.2043 -389.2043 0.045334796 -0.097611172 0.12891722 0.10469834 -389.2043 0 657400 -389.2043 -389.2043 0.0026900384 0.0032282982 -0.057349283 0.0621911 -389.2043 0 657500 -389.2043 -389.2043 -0.0040888462 -0.0045715714 -0.0038534322 -0.0038415349 -389.2043 0 657600 -389.2043 -389.2043 4.1409035e-05 3.5118179e-05 9.1309718e-05 -2.2007921e-06 -389.2043 0 657700 -389.2043 -389.2043 7.4608468e-07 -2.9639239e-06 -5.6847385e-06 1.0886916e-05 -389.2043 0 657800 -389.2043 -389.2043 1.7384674e-08 -9.379863e-08 2.0424637e-07 -5.829372e-08 -389.2043 0 657900 -389.2043 -389.2043 1.8321993e-09 -3.1450151e-09 5.0767434e-09 3.5648694e-09 -389.2043 0 657906 -389.2043 -389.2043 -1.3752021e-08 8.2412828e-09 -3.5229862e-08 -1.4267485e-08 -389.2043 0 Loop time of 0.87952 on 1 procs for 883 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 = -389.203461039 -389.204300722 -389.204300722 Force two-norm initial, final = 0.483705 4.81579e-11 Force max component initial, final = 0.424877 4.24428e-11 Final line search alpha, max atom move = 1 4.24428e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72263 | 0.72263 | 0.72263 | 0.0 | 82.16 Neigh | 0.037235 | 0.037235 | 0.037235 | 0.0 | 4.23 Comm | 0.028376 | 0.028376 | 0.028376 | 0.0 | 3.23 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.12 Other | | 0.09002 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 71 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657906 -389.18017 -389.18017 196.5077 187.10651 31.18869 371.22791 -389.18017 0 658000 -389.18095 -389.18095 1.3308228 -0.3975337 2.9667207 1.4232815 -389.18095 0 658100 -389.18096 -389.18096 0.49707197 -0.22620494 1.3997363 0.31768451 -389.18096 0 658200 -389.18096 -389.18096 0.53051422 0.58192382 0.40251253 0.60710632 -389.18096 0 658300 -389.18096 -389.18096 0.11534374 -0.082041654 0.54259944 -0.11452657 -389.18096 0 658400 -389.18096 -389.18096 0.009852244 0.044875948 -0.024754793 0.0094355773 -389.18096 0 658500 -389.18096 -389.18096 0.0025311146 0.0015247245 0.0045995866 0.0014690326 -389.18096 0 658600 -389.18096 -389.18096 0.0011180936 0.0013845952 0.00096225723 0.0010074283 -389.18096 0 658700 -389.18096 -389.18096 -7.6461432e-07 -2.1761969e-06 6.1624891e-07 -7.3389501e-07 -389.18096 0 658800 -389.18096 -389.18096 7.5907962e-09 7.6866939e-09 1.1725643e-08 3.360052e-09 -389.18096 0 658843 -389.18096 -389.18096 -2.2174221e-09 -2.0712252e-09 -1.5521028e-09 -3.0289383e-09 -389.18096 0 Loop time of 0.914192 on 1 procs for 937 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 = -389.180172064 -389.180956225 -389.180956225 Force two-norm initial, final = 0.505791 5.94136e-12 Force max component initial, final = 0.447139 3.64808e-12 Final line search alpha, max atom move = 1 3.64808e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76145 | 0.76145 | 0.76145 | 0.0 | 83.29 Neigh | 0.027515 | 0.027515 | 0.027515 | 0.0 | 3.01 Comm | 0.02908 | 0.02908 | 0.02908 | 0.0 | 3.18 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.12 Other | | 0.0949 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 658843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658843 -389.1654 -389.1654 169.9308 105.75203 30.756088 373.28428 -389.1654 0 658900 -389.16608 -389.16608 1.6815751 6.4817659 -0.08576689 -1.3512737 -389.16608 0 659000 -389.1661 -389.1661 -0.1815973 -0.14534916 -0.28083206 -0.11861068 -389.1661 0 659100 -389.1661 -389.1661 -0.00055409526 -0.0023999355 -0.0085921624 0.0093298121 -389.1661 0 659200 -389.1661 -389.1661 2.2881747e-07 -1.0309167e-05 -1.0953633e-05 2.1949252e-05 -389.1661 0 659270 -389.1661 -389.1661 -1.9741771e-08 -4.853986e-08 -3.5456362e-08 2.4770908e-08 -389.1661 0 Loop time of 0.425668 on 1 procs for 427 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165399114 -389.166098396 -389.166098396 Force two-norm initial, final = 0.471388 7.90911e-10 Force max component initial, final = 0.449727 1.74588e-10 Final line search alpha, max atom move = 1 1.74588e-10 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34089 | 0.34089 | 0.34089 | 0.0 | 80.08 Neigh | 0.026867 | 0.026867 | 0.026867 | 0.0 | 6.31 Comm | 0.014639 | 0.014639 | 0.014639 | 0.0 | 3.44 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.11 Other | | 0.04272 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659270 -389.15857 -389.15857 130.94132 4.2116716 26.490296 362.12199 -389.15857 0 659300 -389.15912 -389.15912 -56.49871 -49.14553 -39.076384 -81.274216 -389.15912 0 659400 -389.1592 -389.1592 -0.067389722 -1.4206147 0.3027772 0.91566834 -389.1592 0 659500 -389.1592 -389.1592 0.032061373 0.031154222 0.032218844 0.032811054 -389.1592 0 659600 -389.1592 -389.1592 0.0004212203 -0.00075132935 0.014053509 -0.012038519 -389.1592 0 659700 -389.1592 -389.1592 -6.034972e-06 -6.9746688e-06 -4.8007014e-06 -6.3295456e-06 -389.1592 0 659800 -389.1592 -389.1592 5.3185365e-09 -1.4890463e-09 3.2238341e-08 -1.4793685e-08 -389.1592 0 659827 -389.1592 -389.1592 -5.8180483e-09 -1.1489713e-08 7.9266189e-09 -1.3891051e-08 -389.1592 0 Loop time of 0.529865 on 1 procs for 557 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 = -389.158568889 -389.159201568 -389.159201568 Force two-norm initial, final = 0.439508 2.89505e-11 Force max component initial, final = 0.436372 1.67355e-11 Final line search alpha, max atom move = 1 1.67355e-11 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43017 | 0.43017 | 0.43017 | 0.0 | 81.18 Neigh | 0.028106 | 0.028106 | 0.028106 | 0.0 | 5.30 Comm | 0.017936 | 0.017936 | 0.017936 | 0.0 | 3.39 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.11 Other | | 0.05292 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659827 -389.1607 -389.1607 105.97545 -48.724414 34.696442 331.95432 -389.1607 0 659900 -389.16123 -389.16123 0.43576863 0.20533877 -0.23396118 1.3359283 -389.16123 0 660000 -389.16124 -389.16124 -0.30819561 -1.2075916 0.21273144 0.070273288 -389.16124 0 660100 -389.16124 -389.16124 -0.0025006158 -0.0074184049 0.004299232 -0.0043826743 -389.16124 0 660200 -389.16124 -389.16124 -0.00012782633 -0.00020184283 -0.00017098715 -1.0649019e-05 -389.16124 0 660300 -389.16124 -389.16124 -1.6926142e-06 -1.6054963e-06 -1.7419764e-06 -1.7303699e-06 -389.16124 0 660347 -389.16124 -389.16124 7.178493e-10 -4.0388332e-11 1.7344029e-10 2.0204959e-09 -389.16124 0 Loop time of 0.499613 on 1 procs for 520 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 = -389.160698458 -389.161236118 -389.161236118 Force two-norm initial, final = 0.40821 8.7041e-12 Force max component initial, final = 0.400087 2.43459e-12 Final line search alpha, max atom move = 1 2.43459e-12 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4069 | 0.4069 | 0.4069 | 0.0 | 81.44 Neigh | 0.024017 | 0.024017 | 0.024017 | 0.0 | 4.81 Comm | 0.016935 | 0.016935 | 0.016935 | 0.0 | 3.39 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.12 Other | | 0.05105 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 45 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 660347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660347 -389.17264 -389.17264 72.927894 -82.439443 44.861588 256.36154 -389.17264 0 660400 -389.17298 -389.17298 3.2115625 5.3436403 1.1530231 3.1380243 -389.17298 0 660500 -389.17299 -389.17299 -0.39929999 -0.68579792 1.1542934 -1.6663954 -389.17299 0 660600 -389.17299 -389.17299 0.37648074 -0.51618626 0.4737497 1.1718788 -389.17299 0 660700 -389.17299 -389.17299 -0.0064783371 -0.33860638 0.25989477 0.059276597 -389.17299 0 660800 -389.17299 -389.17299 -0.00018227951 -0.0077117329 0.002630661 0.0045342333 -389.17299 0 660900 -389.17299 -389.17299 2.5718143e-05 3.9838854e-05 8.7123478e-05 -4.9807903e-05 -389.17299 0 661000 -389.17299 -389.17299 -3.8989761e-07 -4.1318804e-07 -3.7816776e-07 -3.7833702e-07 -389.17299 0 661100 -389.17299 -389.17299 -1.4454302e-07 -1.0615551e-07 -1.1778515e-07 -2.0968841e-07 -389.17299 0 661166 -389.17299 -389.17299 1.224096e-10 -9.2869513e-10 -5.8754078e-09 7.1713317e-09 -389.17299 0 Loop time of 0.775133 on 1 procs for 819 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 = -389.172640517 -389.172990026 -389.172990026 Force two-norm initial, final = 0.331396 1.13312e-11 Force max component initial, final = 0.309024 8.64254e-12 Final line search alpha, max atom move = 1 8.64254e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63803 | 0.63803 | 0.63803 | 0.0 | 82.31 Neigh | 0.029849 | 0.029849 | 0.029849 | 0.0 | 3.85 Comm | 0.026643 | 0.026643 | 0.026643 | 0.0 | 3.44 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.11 Other | | 0.07957 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 661166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661166 -389.1921 -389.1921 23.552675 -115.25274 49.903255 136.00751 -389.1921 0 661200 -389.19239 -389.19239 0.91247134 1.4833275 0.47921778 0.77486869 -389.19239 0 661300 -389.19239 -389.19239 -0.078101108 1.0373167 1.0340516 -2.3056716 -389.19239 0 661400 -389.19239 -389.19239 -0.0023576608 -0.0097051025 0.10705437 -0.10442225 -389.19239 0 661500 -389.19239 -389.19239 -0.037604094 0.029075961 -0.06809174 -0.073796502 -389.19239 0 661600 -389.19239 -389.19239 4.0598217e-05 -0.001534286 0.0014836279 0.00017245278 -389.19239 0 661700 -389.19239 -389.19239 5.8221506e-06 6.6096911e-06 3.4273561e-06 7.4294046e-06 -389.19239 0 661702 -389.19239 -389.19239 1.7964698e-06 -1.3847006e-06 3.4618082e-06 3.3123017e-06 -389.19239 0 Loop time of 0.522879 on 1 procs for 536 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 = -389.192101093 -389.192394402 -389.192394402 Force two-norm initial, final = 0.231126 6.05058e-09 Force max component initial, final = 0.163963 4.17318e-09 Final line search alpha, max atom move = 1 4.17318e-09 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42985 | 0.42985 | 0.42985 | 0.0 | 82.21 Neigh | 0.020612 | 0.020612 | 0.020612 | 0.0 | 3.94 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 3.35 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.05415 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661702 -389.2177 -389.2177 -22.754448 -125.73319 46.212843 11.257003 -389.2177 0 661800 -389.21822 -389.21822 0.012843313 -0.15038614 0.031492054 0.15742403 -389.21822 0 661900 -389.21822 -389.21822 1.4928942e-05 7.1749612e-05 -0.0001507323 0.00012376952 -389.21822 0 661956 -389.21822 -389.21822 -4.8386352e-05 -1.6807443e-05 -0.0001437351 1.5383484e-05 -389.21822 0 Loop time of 0.241653 on 1 procs for 254 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 = -389.217703294 -389.218224264 -389.218224264 Force two-norm initial, final = 0.182394 1.83132e-07 Force max component initial, final = 0.15158 1.7325e-07 Final line search alpha, max atom move = 1 1.7325e-07 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19968 | 0.19968 | 0.19968 | 0.0 | 82.63 Neigh | 0.0085096 | 0.0085096 | 0.0085096 | 0.0 | 3.52 Comm | 0.0081182 | 0.0081182 | 0.0081182 | 0.0 | 3.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.02 Modify | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.12 Other | | 0.02502 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661956 -389.24778 -389.24778 -52.934788 -115.50851 33.499466 -76.795321 -389.24778 0 662000 -389.24849 -389.24849 0.88246266 3.4594348 1.5649964 -2.3770432 -389.24849 0 662100 -389.24849 -389.24849 -3.0322207 -2.5011108 -2.7664248 -3.8291265 -389.24849 0 662200 -389.24849 -389.24849 0.97225459 0.66847525 0.79571343 1.4525751 -389.24849 0 662300 -389.24849 -389.24849 -0.0010244956 -0.197931 -0.24880322 0.44366073 -389.24849 0 662400 -389.24849 -389.24849 -0.0043362054 0.006071974 0.012403832 -0.031484422 -389.24849 0 662500 -389.24849 -389.24849 -0.00057006232 -2.9124597e-05 -0.00077362619 -0.00090743618 -389.24849 0 662600 -389.24849 -389.24849 -2.0666641e-05 -2.0649766e-05 -2.2409205e-05 -1.8940952e-05 -389.24849 0 662700 -389.24849 -389.24849 6.4464546e-09 1.8126411e-07 -8.5396147e-08 -7.6528599e-08 -389.24849 0 662800 -389.24849 -389.24849 -6.7378013e-09 -2.1375142e-08 -2.1803195e-08 2.2964933e-08 -389.24849 0 662821 -389.24849 -389.24849 6.6386044e-09 1.9024306e-08 2.0339011e-08 -1.9447504e-08 -389.24849 0 Loop time of 0.798626 on 1 procs for 865 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 = -389.247781624 -389.248491007 -389.248491007 Force two-norm initial, final = 0.194328 5.95227e-11 Force max component initial, final = 0.139245 2.45122e-11 Final line search alpha, max atom move = 1 2.45122e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67002 | 0.67002 | 0.67002 | 0.0 | 83.90 Neigh | 0.017881 | 0.017881 | 0.017881 | 0.0 | 2.24 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 3.30 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.03 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.13 Other | | 0.08317 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 662821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662821 -389.2778 -389.2778 -71.841887 -96.829747 8.6935354 -127.38945 -389.2778 0 662900 -389.27853 -389.27853 4.2028649 4.1868622 5.84227 2.5794625 -389.27853 0 663000 -389.27853 -389.27853 0.029463491 0.071786825 -0.048628812 0.065232459 -389.27853 0 663100 -389.27853 -389.27853 0.0098719845 0.021418364 -0.039391567 0.047589156 -389.27853 0 663200 -389.27853 -389.27853 0.00084528892 0.00056100728 0.00011235639 0.0018625031 -389.27853 0 663300 -389.27853 -389.27853 5.4030842e-06 3.257113e-06 8.6488117e-06 4.3033277e-06 -389.27853 0 663400 -389.27853 -389.27853 -1.0781188e-08 7.2191124e-09 -2.2158909e-08 -1.7403769e-08 -389.27853 0 663455 -389.27853 -389.27853 -3.6663007e-09 -3.5073103e-09 5.9060107e-09 -1.3397603e-08 -389.27853 0 Loop time of 0.609501 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277803071 -389.278532217 -389.278532217 Force two-norm initial, final = 0.209842 2.29929e-11 Force max component initial, final = 0.15355 1.61494e-11 Final line search alpha, max atom move = 1 1.61494e-11 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50502 | 0.50502 | 0.50502 | 0.0 | 82.86 Neigh | 0.02069 | 0.02069 | 0.02069 | 0.0 | 3.39 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 3.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.12 Other | | 0.06272 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 42 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663455 -389.30459 -389.30459 -58.708534 -39.876451 -11.675234 -124.57392 -389.30459 0 663500 -389.30502 -389.30502 12.328361 7.6713437 21.555257 7.7584816 -389.30502 0 663600 -389.30503 -389.30503 -0.31863991 0.44200018 -0.92753237 -0.47038754 -389.30503 0 663700 -389.30504 -389.30504 -0.10395395 -0.1035593 -0.11230424 -0.095998322 -389.30504 0 663800 -389.30504 -389.30504 -0.0056071685 -0.005696636 -0.0055530603 -0.0055718091 -389.30504 0 663900 -389.30504 -389.30504 6.0621005e-05 7.5662268e-05 4.2460473e-05 6.3740273e-05 -389.30504 0 663967 -389.30504 -389.30504 -8.6834163e-07 -7.8730789e-07 -8.1416415e-07 -1.0035528e-06 -389.30504 0 Loop time of 0.50997 on 1 procs for 512 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304589564 -389.305035222 -389.305035222 Force two-norm initial, final = 0.168267 1.82462e-09 Force max component initial, final = 0.150132 1.20953e-09 Final line search alpha, max atom move = 1 1.20953e-09 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40083 | 0.40083 | 0.40083 | 0.0 | 78.60 Neigh | 0.038667 | 0.038667 | 0.038667 | 0.0 | 7.58 Comm | 0.017765 | 0.017765 | 0.017765 | 0.0 | 3.48 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.12 Other | | 0.05198 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663967 -389.32401 -389.32401 -22.629834 43.383975 -21.509563 -89.763914 -389.32401 0 664000 -389.32411 -389.32411 5.6824709 10.79999 0.70392033 5.5435026 -389.32411 0 664100 -389.32414 -389.32414 0.23212244 0.29772839 -1.1496288 1.5482678 -389.32414 0 664200 -389.32414 -389.32414 0.78574957 0.8326246 0.38816589 1.1364582 -389.32414 0 664300 -389.32414 -389.32414 0.12110972 0.16462374 0.19114795 0.0075574698 -389.32414 0 664400 -389.32414 -389.32414 -9.5466047e-06 0.0014092557 -0.0008438577 -0.00059403776 -389.32414 0 664500 -389.32414 -389.32414 -7.1931886e-05 -8.8340315e-05 -7.2100076e-05 -5.5355269e-05 -389.32414 0 664600 -389.32414 -389.32414 3.1698789e-08 -1.8852707e-07 6.7409445e-08 2.1621399e-07 -389.32414 0 664700 -389.32414 -389.32414 -7.2062456e-08 -1.0070771e-08 -7.6952522e-08 -1.2916407e-07 -389.32414 0 664713 -389.32414 -389.32414 -7.5947086e-09 -3.9208968e-09 -5.8092437e-09 -1.3053985e-08 -389.32414 0 Loop time of 0.701807 on 1 procs for 746 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324008026 -389.324136338 -389.324136338 Force two-norm initial, final = 0.125335 2.34317e-11 Force max component initial, final = 0.108165 1.57315e-11 Final line search alpha, max atom move = 1 1.57315e-11 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56962 | 0.56962 | 0.56962 | 0.0 | 81.17 Neigh | 0.036149 | 0.036149 | 0.036149 | 0.0 | 5.15 Comm | 0.023426 | 0.023426 | 0.023426 | 0.0 | 3.34 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.03 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.12 Other | | 0.07159 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664713 -389.33178 -389.33178 14.789702 114.53085 -15.007302 -55.154445 -389.33178 0 664800 -389.33182 -389.33182 -0.99560135 1.208427 -3.7146227 -0.48060828 -389.33182 0 664900 -389.33182 -389.33182 -0.60333789 -0.90616409 -0.74649306 -0.15735651 -389.33182 0 665000 -389.33182 -389.33182 -0.016827687 -0.0061371291 -0.0076993314 -0.0366466 -389.33182 0 665100 -389.33182 -389.33182 5.8462578e-05 0.00021088251 -0.0003670791 0.00033158433 -389.33182 0 665200 -389.33182 -389.33182 -4.2945957e-06 -1.4553131e-05 9.1002169e-07 7.5932228e-07 -389.33182 0 665300 -389.33182 -389.33182 2.8210322e-07 3.0898799e-07 3.1567287e-07 2.216488e-07 -389.33182 0 665345 -389.33182 -389.33182 -4.0420123e-08 -1.1034608e-08 -5.6254906e-08 -5.3970855e-08 -389.33182 0 Loop time of 0.580202 on 1 procs for 632 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 = -389.331784644 -389.331819375 -389.331819375 Force two-norm initial, final = 0.1547 1.01861e-10 Force max component initial, final = 0.137999 6.77857e-11 Final line search alpha, max atom move = 1 6.77857e-11 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49168 | 0.49168 | 0.49168 | 0.0 | 84.74 Neigh | 0.0071766 | 0.0071766 | 0.0071766 | 0.0 | 1.24 Comm | 0.018385 | 0.018385 | 0.018385 | 0.0 | 3.17 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.13 Other | | 0.06207 | | | 10.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665345 -389.32421 -389.32421 37.88719 154.14506 -1.9306217 -38.552866 -389.32421 0 665400 -389.32434 -389.32434 -0.28182195 -0.24260263 -0.12908319 -0.47378001 -389.32434 0 665500 -389.32434 -389.32434 0.023141107 0.14187359 -0.036822 -0.035628268 -389.32434 0 665600 -389.32434 -389.32434 0.002099313 0.00053554998 0.0039172024 0.0018451868 -389.32434 0 665700 -389.32434 -389.32434 8.4567942e-05 9.8246521e-05 0.00011229062 4.3166681e-05 -389.32434 0 665800 -389.32434 -389.32434 1.0780587e-09 3.8135872e-09 5.2402845e-09 -5.8196955e-09 -389.32434 0 665885 -389.32434 -389.32434 1.2989155e-10 1.8899335e-09 -1.2162525e-08 1.0662266e-08 -389.32434 0 Loop time of 0.50696 on 1 procs for 540 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 = -389.324212711 -389.324344464 -389.324344464 Force two-norm initial, final = 0.195689 2.0107e-11 Force max component initial, final = 0.185733 1.46563e-11 Final line search alpha, max atom move = 1 1.46563e-11 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43005 | 0.43005 | 0.43005 | 0.0 | 84.83 Neigh | 0.0061717 | 0.0061717 | 0.0061717 | 0.0 | 1.22 Comm | 0.01599 | 0.01599 | 0.01599 | 0.0 | 3.15 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.12 Other | | 0.05405 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665885 -389.29849 -389.29849 38.656519 133.94722 3.5696555 -21.54732 -389.29849 0 665900 -389.29885 -389.29885 -1.6720741 -0.85485595 -2.1664985 -1.9948679 -389.29885 0 666000 -389.29885 -389.29885 -0.093862265 -0.17001136 -0.057231023 -0.054344408 -389.29885 0 666100 -389.29885 -389.29885 -0.00794954 -0.013848123 -0.0053059096 -0.0046945876 -389.29885 0 666200 -389.29885 -389.29885 -0.0001863684 -0.00035943331 -0.00011124083 -8.8431057e-05 -389.29885 0 666300 -389.29885 -389.29885 -1.8321128e-07 2.884293e-06 3.0841002e-06 -6.518027e-06 -389.29885 0 666400 -389.29885 -389.29885 1.283977e-09 4.2471832e-09 3.0679074e-11 -4.2593126e-10 -389.29885 0 666500 -389.29885 -389.29885 -3.5667326e-10 2.5128532e-09 -3.5167615e-09 -6.6111446e-11 -389.29885 0 666509 -389.29885 -389.29885 -3.0616346e-09 -3.1456696e-09 -2.7940413e-09 -3.245193e-09 -389.29885 0 Loop time of 0.587242 on 1 procs for 624 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 = -389.298489653 -389.298853838 -389.298853838 Force two-norm initial, final = 0.178709 7.28927e-12 Force max component initial, final = 0.161405 3.91095e-12 Final line search alpha, max atom move = 1 3.91095e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49949 | 0.49949 | 0.49949 | 0.0 | 85.06 Neigh | 0.0056012 | 0.0056012 | 0.0056012 | 0.0 | 0.95 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.15 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.13 Other | | 0.0627 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 666509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666509 -389.25279 -389.25279 53.504045 92.773247 7.362024 60.376864 -389.25279 0 666600 -389.25383 -389.25383 0.43994899 0.49485897 -0.55345953 1.3784475 -389.25383 0 666700 -389.25383 -389.25383 0.61714136 0.3938133 0.83240041 0.62521035 -389.25383 0 666800 -389.25383 -389.25383 0.0059010292 -0.00021038505 -0.026458661 0.044372134 -389.25383 0 666900 -389.25383 -389.25383 -0.0030740992 -0.014493693 -0.032249673 0.037521069 -389.25383 0 667000 -389.25383 -389.25383 0.00036010995 0.0003134457 0.0003990844 0.00036779975 -389.25383 0 667100 -389.25383 -389.25383 6.6278108e-08 6.3991339e-08 9.6351422e-08 3.8491562e-08 -389.25383 0 667200 -389.25383 -389.25383 -1.140023e-08 -1.6486705e-08 -2.1030157e-08 3.3161702e-09 -389.25383 0 667204 -389.25383 -389.25383 -8.4222496e-09 -1.8601035e-08 1.3302301e-08 -1.9968015e-08 -389.25383 0 Loop time of 0.651701 on 1 procs for 695 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 = -389.252791896 -389.253827983 -389.253827983 Force two-norm initial, final = 0.181779 4.05873e-11 Force max component initial, final = 0.111798 2.40644e-11 Final line search alpha, max atom move = 1 2.40644e-11 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54883 | 0.54883 | 0.54883 | 0.0 | 84.22 Neigh | 0.011667 | 0.011667 | 0.011667 | 0.0 | 1.79 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 3.19 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.13 Other | | 0.06939 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667204 -389.18793 -389.18793 54.693601 24.380712 6.3890503 133.31104 -389.18793 0 667300 -389.18975 -389.18975 -0.83332178 -0.92571228 -0.59584198 -0.97841109 -389.18975 0 667400 -389.18975 -389.18975 -0.183125 -0.52712073 0.2205453 -0.24279957 -389.18975 0 667500 -389.18975 -389.18975 -0.22466512 -0.4175387 0.077343593 -0.33380025 -389.18975 0 667600 -389.18975 -389.18975 0.06399227 0.072845597 0.039232651 0.079898561 -389.18975 0 667700 -389.18975 -389.18975 -1.5361894e-05 0.00027449117 3.051872e-05 -0.00035109557 -389.18975 0 667800 -389.18975 -389.18975 -4.6390844e-07 -3.9682382e-05 8.5043233e-06 2.9786334e-05 -389.18975 0 667900 -389.18975 -389.18975 -2.8346097e-09 -2.1479776e-07 3.0686158e-08 1.7560777e-07 -389.18975 0 668000 -389.18975 -389.18975 1.9905731e-08 -1.750927e-08 4.1395085e-08 3.5831379e-08 -389.18975 0 668100 -389.18975 -389.18975 -4.2896797e-09 -1.6645018e-09 -1.7918935e-08 6.7143976e-09 -389.18975 0 668189 -389.18975 -389.18975 1.8223638e-09 -1.2466325e-10 3.6822349e-09 1.9095199e-09 -389.18975 0 Loop time of 0.886445 on 1 procs for 985 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 = -389.187926662 -389.189754366 -389.189754366 Force two-norm initial, final = 0.232478 5.14095e-12 Force max component initial, final = 0.160663 4.4379e-12 Final line search alpha, max atom move = 1 4.4379e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74285 | 0.74285 | 0.74285 | 0.0 | 83.80 Neigh | 0.018977 | 0.018977 | 0.018977 | 0.0 | 2.14 Comm | 0.029945 | 0.029945 | 0.029945 | 0.0 | 3.38 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.12 Other | | 0.09342 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668189 -389.10659 -389.10659 33.24461 -73.975375 -12.540298 186.2495 -389.10659 0 668200 -389.10895 -389.10895 11.539589 27.984839 73.527861 -66.893935 -389.10895 0 668300 -389.10903 -389.10903 -0.83476493 -0.76471413 -0.86402377 -0.87555688 -389.10903 0 668400 -389.10903 -389.10903 0.0011219488 -0.020706352 0.0026656863 0.021406512 -389.10903 0 668445 -389.10903 -389.10903 -0.00011523122 -0.00010269736 -0.00014088201 -0.00010211428 -389.10903 0 Loop time of 0.269439 on 1 procs for 256 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 = -389.106585357 -389.109030437 -389.109030437 Force two-norm initial, final = 0.30854 4.45292e-07 Force max component initial, final = 0.224484 1.69802e-07 Final line search alpha, max atom move = 1 1.69802e-07 Iterations, force evaluations = 256 512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2112 | 0.2112 | 0.2112 | 0.0 | 78.38 Neigh | 0.0218 | 0.0218 | 0.0218 | 0.0 | 8.09 Comm | 0.0090625 | 0.0090625 | 0.0090625 | 0.0 | 3.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.12 Other | | 0.02698 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668445 -389.01388 -389.01388 39.226131 -114.75597 -34.042945 266.47731 -389.01388 0 668500 -389.01708 -389.01708 17.380035 21.567698 15.928074 14.644333 -389.01708 0 668600 -389.0171 -389.0171 -0.0082824444 0.019565421 -0.0023339215 -0.042078833 -389.0171 0 668700 -389.0171 -389.0171 0.048040381 0.038219617 0.058988332 0.046913194 -389.0171 0 668800 -389.0171 -389.0171 -0.0013322468 -0.0013409571 -0.0013431661 -0.0013126173 -389.0171 0 668900 -389.0171 -389.0171 5.4966972e-10 1.6521664e-07 -3.6309531e-07 1.9952768e-07 -389.0171 0 668906 -389.0171 -389.0171 -3.1297996e-08 3.0984299e-08 1.5018551e-08 -1.3989684e-07 -389.0171 0 Loop time of 0.446022 on 1 procs for 461 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 = -389.013879709 -389.01709888 -389.01709888 Force two-norm initial, final = 0.412048 1.86657e-10 Force max component initial, final = 0.321204 1.68598e-10 Final line search alpha, max atom move = 1 1.68598e-10 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35956 | 0.35956 | 0.35956 | 0.0 | 80.61 Neigh | 0.023779 | 0.023779 | 0.023779 | 0.0 | 5.33 Comm | 0.015211 | 0.015211 | 0.015211 | 0.0 | 3.41 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.11 Other | | 0.04685 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668906 -388.91777 -388.91777 72.117283 -109.56059 -46.956702 372.86915 -388.91777 0 669000 -388.92188 -388.92188 -8.8684296 -9.5449972 -11.628538 -5.4317541 -388.92188 0 669100 -388.92189 -388.92189 -6.4857125 -4.1499749 -5.7961384 -9.5110241 -388.92189 0 669200 -388.92191 -388.92191 -0.014495911 0.13332922 -0.3631095 0.18629254 -388.92191 0 669300 -388.92191 -388.92191 -0.00030279031 -0.00070543759 -0.00078219269 0.00057925935 -388.92191 0 669400 -388.92191 -388.92191 -0.0013426342 -0.0013307264 -0.0013684314 -0.0013287449 -388.92191 0 669500 -388.92191 -388.92191 -1.2105681e-06 -9.948241e-07 -9.3784827e-07 -1.699032e-06 -388.92191 0 669600 -388.92191 -388.92191 -1.1234387e-08 -5.0374853e-09 -1.1985212e-08 -1.6680462e-08 -388.92191 0 669699 -388.92191 -388.92191 -1.8476867e-09 -9.425313e-10 -3.2437747e-09 -1.3567541e-09 -388.92191 0 Loop time of 0.771494 on 1 procs for 793 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 = -388.917768822 -388.921908701 -388.921908701 Force two-norm initial, final = 0.524903 6.74532e-12 Force max component initial, final = 0.449494 3.91116e-12 Final line search alpha, max atom move = 1 3.91116e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6225 | 0.6225 | 0.6225 | 0.0 | 80.69 Neigh | 0.044724 | 0.044724 | 0.044724 | 0.0 | 5.80 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 3.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.11 Other | | 0.07781 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669699 -388.89249 -388.89249 141.90688 52.328997 23.553675 349.83798 -388.89249 0 669700 -388.89255 -388.89255 -103.93014 -153.60107 -167.05617 8.8668288 -388.89255 0 669800 -388.8938 -388.8938 -0.30401077 -0.12395816 -0.73797205 -0.050102094 -388.8938 0 669900 -388.8938 -388.8938 0.078871526 0.085347371 0.076472611 0.074794597 -388.8938 0 670000 -388.8938 -388.8938 0.0016429759 0.0020197428 0.0014792604 0.0014299244 -388.8938 0 670100 -388.8938 -388.8938 9.0165504e-07 -1.6843038e-07 -8.0022456e-06 1.0875641e-05 -388.8938 0 670200 -388.8938 -388.8938 -1.7175445e-07 -2.3682116e-07 -9.6526872e-08 -1.8191531e-07 -388.8938 0 670276 -388.8938 -388.8938 2.7006726e-09 9.9038633e-09 3.6102266e-09 -5.4120721e-09 -388.8938 0 Loop time of 0.56089 on 1 procs for 577 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.892494061 -388.893803 -388.893803 Force two-norm initial, final = 0.43753 1.77152e-11 Force max component initial, final = 0.421818 1.19459e-11 Final line search alpha, max atom move = 1 1.19459e-11 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45351 | 0.45351 | 0.45351 | 0.0 | 80.86 Neigh | 0.03101 | 0.03101 | 0.03101 | 0.0 | 5.53 Comm | 0.018786 | 0.018786 | 0.018786 | 0.0 | 3.35 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.12 Other | | 0.05681 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670276 -388.79951 -388.79951 128.60901 -35.630633 -37.333553 458.79121 -388.79951 0 670300 -388.80417 -388.80417 -253.51524 -246.59604 -241.90097 -272.04871 -388.80417 0 670400 -388.80456 -388.80456 -0.60121089 -0.26295916 -0.14732303 -1.3933505 -388.80456 0 670500 -388.80458 -388.80458 -0.50107771 -0.74097989 0.1574508 -0.91970403 -388.80458 0 670600 -388.80458 -388.80458 -0.84132096 0.092135179 -2.0872247 -0.52887336 -388.80458 0 670700 -388.80458 -388.80458 -0.0018136118 0.0078516853 -0.018509562 0.0052170409 -388.80458 0 670800 -388.80458 -388.80458 -0.0019269235 -0.030837939 0.019194477 0.0058626924 -388.80458 0 670900 -388.80458 -388.80458 -0.0074398144 -0.010625948 -0.0057341074 -0.005959388 -388.80458 0 671000 -388.80458 -388.80458 -2.5474133e-06 -8.1601667e-06 -2.5193749e-06 3.0373017e-06 -388.80458 0 671100 -388.80458 -388.80458 -6.1827432e-09 -1.5568771e-08 2.1343515e-09 -5.1138101e-09 -388.80458 0 671146 -388.80458 -388.80458 -1.2246364e-09 -5.8632459e-10 4.1053583e-10 -3.4981203e-09 -388.80458 0 Loop time of 0.858917 on 1 procs for 870 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.799506769 -388.804577306 -388.804577306 Force two-norm initial, final = 0.60029 7.69008e-12 Force max component initial, final = 0.553343 4.21827e-12 Final line search alpha, max atom move = 1 4.21827e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70093 | 0.70093 | 0.70093 | 0.0 | 81.61 Neigh | 0.04141 | 0.04141 | 0.04141 | 0.0 | 4.82 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 3.27 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.12 Other | | 0.08726 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671146 -388.7236 -388.7236 203.50144 92.345617 1.9922812 516.16642 -388.7236 0 671200 -388.7298 -388.7298 0.47932343 -41.420381 36.149482 6.7088694 -388.7298 0 671300 -388.73 -388.73 0.26374703 2.1557882 -1.0366609 -0.32788616 -388.73 0 671400 -388.73001 -388.73001 0.16331766 -0.13391108 0.53394292 0.08992112 -388.73001 0 671500 -388.73001 -388.73001 -0.37520654 -0.37949219 -0.59650718 -0.14962025 -388.73001 0 671600 -388.73001 -388.73001 0.15790353 0.17835093 0.14664283 0.14871682 -388.73001 0 671640 -388.73001 -388.73001 0.043861127 0.053861394 -0.012716345 0.090438333 -388.73001 0 Loop time of 0.481872 on 1 procs for 494 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 = -388.723599981 -388.730005524 -388.730005524 Force two-norm initial, final = 0.670644 0.000132579 Force max component initial, final = 0.622808 0.000109115 Final line search alpha, max atom move = 1 0.000109115 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38821 | 0.38821 | 0.38821 | 0.0 | 80.56 Neigh | 0.028738 | 0.028738 | 0.028738 | 0.0 | 5.96 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 3.35 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.12 Other | | 0.04809 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 671640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671640 -388.66939 -388.66939 244.35508 217.2034 29.202581 486.65925 -388.66939 0 671700 -388.67565 -388.67565 -170.03052 -188.25991 -155.55624 -166.27542 -388.67565 0 671800 -388.67598 -388.67598 3.0266511 11.680438 -0.15551568 -2.4449691 -388.67598 0 671900 -388.67602 -388.67602 -0.27130165 -0.33159839 -1.7037314 1.2214249 -388.67602 0 672000 -388.67603 -388.67603 0.14055775 -0.44516293 0.27540903 0.59142714 -388.67603 0 672100 -388.67603 -388.67603 -0.57456926 -0.44234677 -0.89015371 -0.39120731 -388.67603 0 672200 -388.67603 -388.67603 0.00012007553 0.00026477211 1.532886e-05 8.0125622e-05 -388.67603 0 672300 -388.67603 -388.67603 2.2495428e-07 -3.4541993e-07 3.6004857e-06 -2.5802029e-06 -388.67603 0 672400 -388.67603 -388.67603 -4.1942577e-07 -3.0526953e-07 -4.1693535e-07 -5.3607242e-07 -388.67603 0 672492 -388.67603 -388.67603 1.7483439e-08 1.8801505e-08 1.8317479e-08 1.5331332e-08 -388.67603 0 Loop time of 0.840917 on 1 procs for 852 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 = -388.669393168 -388.676028068 -388.676028068 Force two-norm initial, final = 0.673711 4.15777e-11 Force max component initial, final = 0.587619 2.27214e-11 Final line search alpha, max atom move = 1 2.27214e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66426 | 0.66426 | 0.66426 | 0.0 | 78.99 Neigh | 0.064403 | 0.064403 | 0.064403 | 0.0 | 7.66 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 3.39 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.12 Other | | 0.08254 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 131 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 : 672492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672492 -388.63626 -388.63626 229.72304 259.1409 18.064977 411.96326 -388.63626 0 672500 -388.63902 -388.63902 289.10088 23.472023 298.21839 545.61221 -388.63902 0 672600 -388.64248 -388.64248 -0.79739732 -0.47696486 -2.2901213 0.37489423 -388.64248 0 672700 -388.64257 -388.64257 -4.7022844 -4.867044 -3.7947835 -5.4450255 -388.64257 0 672800 -388.64259 -388.64259 0.045994384 0.26414446 5.240728 -5.3668893 -388.64259 0 672900 -388.64259 -388.64259 0.52278396 0.49560407 0.57746306 0.49528474 -388.64259 0 673000 -388.64259 -388.64259 -0.0028560665 0.00014161264 0.0003679147 -0.0090777269 -388.64259 0 673100 -388.64259 -388.64259 0.0031973221 -0.0032531766 0.00084071722 0.012004426 -388.64259 0 673200 -388.64259 -388.64259 -0.00093078369 -0.03278437 0.028039287 0.0019527318 -388.64259 0 673259 -388.64259 -388.64259 -1.7047732e-06 5.1638792e-05 -0.00014700738 9.025427e-05 -388.64259 0 Loop time of 0.767522 on 1 procs for 767 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 = -388.636256273 -388.642590212 -388.642590212 Force two-norm initial, final = 0.609903 3.58626e-07 Force max component initial, final = 0.497892 1.77895e-07 Final line search alpha, max atom move = 1 1.77895e-07 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60675 | 0.60675 | 0.60675 | 0.0 | 79.05 Neigh | 0.058203 | 0.058203 | 0.058203 | 0.0 | 7.58 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 3.36 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.11 Other | | 0.07575 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 125 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 673259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673259 -388.62179 -388.62179 192.09208 288.67126 -9.4207779 297.02577 -388.62179 0 673300 -388.62521 -388.62521 -21.594943 -11.395805 -69.051647 15.662622 -388.62521 0 673400 -388.62561 -388.62561 -1.541811 -1.190642 -1.0021813 -2.4326096 -388.62561 0 673500 -388.62562 -388.62562 -5.4153831 -6.8364947 -4.9507625 -4.4588922 -388.62562 0 673600 -388.62563 -388.62563 -0.91782909 -2.3070248 -1.1646733 0.71821084 -388.62563 0 673700 -388.62563 -388.62563 0.60137337 1.0066592 0.61723683 0.1802241 -388.62563 0 673800 -388.62564 -388.62564 1.230323 1.0810329 0.39795918 2.2119768 -388.62564 0 673900 -388.62564 -388.62564 -0.30520101 -0.74301508 -0.3171193 0.14453135 -388.62564 0 674000 -388.62564 -388.62564 0.065746157 0.056811761 0.078211287 0.062215423 -388.62564 0 674100 -388.62564 -388.62564 0.00019197899 0.0025247556 -0.0016753837 -0.00027343488 -388.62564 0 674200 -388.62564 -388.62564 -3.2175534e-05 -6.966094e-05 -2.4589228e-05 -2.2764328e-06 -388.62564 0 674278 -388.62564 -388.62564 3.0624371e-08 1.534766e-06 -1.6271262e-06 1.8423329e-07 -388.62564 0 Loop time of 0.975874 on 1 procs for 1019 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 = -388.621788806 -388.625635641 -388.625635641 Force two-norm initial, final = 0.51553 3.46635e-09 Force max component initial, final = 0.359366 1.97068e-09 Final line search alpha, max atom move = 1 1.97068e-09 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79618 | 0.79618 | 0.79618 | 0.0 | 81.59 Neigh | 0.047836 | 0.047836 | 0.047836 | 0.0 | 4.90 Comm | 0.031771 | 0.031771 | 0.031771 | 0.0 | 3.26 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011547 | 0.0011547 | 0.0011547 | 0.0 | 0.12 Other | | 0.09871 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674278 -388.61618 -388.61618 131.0898 254.0559 -22.208947 161.42245 -388.61618 0 674300 -388.61715 -388.61715 -13.740344 -36.932802 -14.607877 10.319647 -388.61715 0 674400 -388.61753 -388.61753 0.2835518 1.005955 0.033819806 -0.18911936 -388.61753 0 674500 -388.61753 -388.61753 -0.04615107 -0.6910611 0.3440683 0.20853959 -388.61753 0 674600 -388.61753 -388.61753 -0.046418648 -0.14708755 0.26607864 -0.25824703 -388.61753 0 674700 -388.61753 -388.61753 -0.00012557912 -0.00086777438 -0.00072848213 0.0012195191 -388.61753 0 674800 -388.61753 -388.61753 -0.00041469971 -0.00019263618 -0.0012785172 0.00022705425 -388.61753 0 674900 -388.61753 -388.61753 -4.8845265e-06 -4.6594e-06 -9.9077426e-06 -8.6436899e-08 -388.61753 0 675000 -388.61753 -388.61753 -2.3638488e-09 -1.2485878e-08 -1.2274138e-08 1.766847e-08 -388.61753 0 675100 -388.61753 -388.61753 8.6840028e-09 1.3213038e-08 -1.3026996e-08 2.5865966e-08 -388.61753 0 675166 -388.61753 -388.61753 6.1178141e-09 4.1207857e-09 7.3472376e-09 6.8854191e-09 -388.61753 0 Loop time of 0.861413 on 1 procs for 888 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616178448 -388.617532696 -388.617532696 Force two-norm initial, final = 0.372802 1.35935e-11 Force max component initial, final = 0.307624 8.90263e-12 Final line search alpha, max atom move = 1 8.90263e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69977 | 0.69977 | 0.69977 | 0.0 | 81.23 Neigh | 0.044338 | 0.044338 | 0.044338 | 0.0 | 5.15 Comm | 0.02809 | 0.02809 | 0.02809 | 0.0 | 3.26 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.12 Other | | 0.08798 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675166 -388.61474 -388.61474 58.322045 140.50261 -19.13578 53.5993 -388.61474 0 675200 -388.61495 -388.61495 4.3283971 1.9238944 6.2986484 4.7626484 -388.61495 0 675300 -388.61499 -388.61499 -0.043123891 -0.077440265 -0.094119145 0.042187736 -388.61499 0 675400 -388.61499 -388.61499 -0.053384244 -0.11839949 -0.046730776 0.0049775311 -388.61499 0 675500 -388.61499 -388.61499 -0.0050813914 0.0063260281 -0.026171182 0.0046009799 -388.61499 0 675600 -388.61499 -388.61499 3.468403e-07 2.0529828e-05 1.9563479e-05 -3.9052787e-05 -388.61499 0 675700 -388.61499 -388.61499 -2.821563e-08 6.0048123e-09 1.6108594e-07 -2.5173764e-07 -388.61499 0 675800 -388.61499 -388.61499 3.7711285e-09 3.6730004e-09 4.401285e-09 3.2391002e-09 -388.61499 0 675805 -388.61499 -388.61499 2.049138e-11 5.0211115e-09 6.4186676e-09 -1.1378305e-08 -388.61499 0 Loop time of 0.591449 on 1 procs for 639 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614736815 -388.614987109 -388.614987109 Force two-norm initial, final = 0.186591 1.83883e-11 Force max component initial, final = 0.170212 1.3785e-11 Final line search alpha, max atom move = 1 1.3785e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49734 | 0.49734 | 0.49734 | 0.0 | 84.09 Neigh | 0.0097182 | 0.0097182 | 0.0097182 | 0.0 | 1.64 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 3.25 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.06424 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675805 -388.61661 -388.61661 -51.450272 -52.010599 -17.87444 -84.465777 -388.61661 0 675900 -388.61678 -388.61678 1.4636499 1.8137796 -2.098225 4.675395 -388.61678 0 676000 -388.61678 -388.61678 0.030994648 -0.014782634 0.08930979 0.018456789 -388.61678 0 676100 -388.61678 -388.61678 -0.0038986301 -0.0043884699 -0.0031615268 -0.0041458937 -388.61678 0 676160 -388.61678 -388.61678 6.6846438e-07 -1.123166e-05 -3.4770866e-05 4.8007919e-05 -388.61678 0 Loop time of 0.353256 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.616610726 -388.616778734 -388.616778734 Force two-norm initial, final = 0.123407 1.06322e-07 Force max component initial, final = 0.102348 5.81729e-08 Final line search alpha, max atom move = 0.5 2.90864e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28709 | 0.28709 | 0.28709 | 0.0 | 81.27 Neigh | 0.017673 | 0.017673 | 0.017673 | 0.0 | 5.00 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 3.36 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03614 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676160 -388.62294 -388.62294 -134.66596 -203.64038 -14.916496 -185.44099 -388.62294 0 676200 -388.62385 -388.62385 -5.4974616 -19.097734 17.589087 -14.983737 -388.62385 0 676300 -388.62418 -388.62418 -13.509309 -5.4812845 -7.9512843 -27.095357 -388.62418 0 676400 -388.62421 -388.62421 1.147257 1.089198 1.1925194 1.1600537 -388.62421 0 676500 -388.62421 -388.62421 -0.013549745 0.53345202 -1.2192217 0.64512041 -388.62421 0 676600 -388.62421 -388.62421 0.15718856 0.026580328 0.13276655 0.3122188 -388.62421 0 676700 -388.62421 -388.62421 0.0027444825 0.0034094533 0.005550958 -0.00072696369 -388.62421 0 676800 -388.62421 -388.62421 0.00031745424 0.00041930055 0.00040155001 0.00013151218 -388.62421 0 676900 -388.62421 -388.62421 0.00011701433 -4.8009668e-05 -0.00014977068 0.00054882333 -388.62421 0 677000 -388.62421 -388.62421 3.0667466e-07 3.1814419e-07 3.0325422e-07 2.9862558e-07 -388.62421 0 677100 -388.62421 -388.62421 -6.7908935e-09 7.7286123e-09 -1.4083686e-08 -1.4017607e-08 -388.62421 0 677200 -388.62421 -388.62421 1.2083932e-09 1.4663682e-09 1.2222665e-09 9.3654491e-10 -388.62421 0 677205 -388.62421 -388.62421 -1.1719383e-09 -1.2481337e-09 -1.1732699e-09 -1.0944113e-09 -388.62421 0 Loop time of 1.06801 on 1 procs for 1045 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 = -388.622936906 -388.624208074 -388.624208074 Force two-norm initial, final = 0.339313 2.88547e-12 Force max component initial, final = 0.246706 1.51154e-12 Final line search alpha, max atom move = 1 1.51154e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84023 | 0.84023 | 0.84023 | 0.0 | 78.67 Neigh | 0.085149 | 0.085149 | 0.085149 | 0.0 | 7.97 Comm | 0.037219 | 0.037219 | 0.037219 | 0.0 | 3.48 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0.0011957 | 0.0011957 | 0.0011957 | 0.0 | 0.11 Other | | 0.104 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 170 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 : 677205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677205 -388.63677 -388.63677 -157.32567 -242.81577 -12.03465 -217.1266 -388.63677 0 677300 -388.63894 -388.63894 54.98907 48.159752 17.744218 99.063238 -388.63894 0 677400 -388.63902 -388.63902 -1.3368005 -1.343211 -2.063608 -0.60358254 -388.63902 0 677500 -388.63902 -388.63902 -1.3631324 -1.5648298 -1.8251721 -0.69939544 -388.63902 0 677600 -388.63902 -388.63902 0.072549321 0.19398989 -0.055721243 0.079379319 -388.63902 0 677700 -388.63902 -388.63902 -1.9397097e-05 -1.4256539e-05 -3.6498371e-05 -7.4363813e-06 -388.63902 0 677800 -388.63902 -388.63902 4.5320006e-07 8.1038984e-07 1.2467336e-06 -6.9752328e-07 -388.63902 0 677823 -388.63902 -388.63902 -3.2301694e-07 -6.1428929e-07 -2.5617274e-07 -9.8588794e-08 -388.63902 0 Loop time of 0.641137 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636773666 -388.639020996 -388.639020996 Force two-norm initial, final = 0.404655 2.91844e-09 Force max component initial, final = 0.294014 7.43476e-10 Final line search alpha, max atom move = 1 7.43476e-10 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49653 | 0.49653 | 0.49653 | 0.0 | 77.44 Neigh | 0.059205 | 0.059205 | 0.059205 | 0.0 | 9.23 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.57 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.12 Other | | 0.06164 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 114 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677823 -388.66011 -388.66011 -171.64342 -221.53277 -25.218875 -268.17862 -388.66011 0 677900 -388.66384 -388.66384 -4.9403669 -9.431174 -0.99158973 -4.398337 -388.66384 0 678000 -388.66417 -388.66417 0.38340579 0.080159068 0.5352002 0.53485809 -388.66417 0 678100 -388.66417 -388.66417 1.3176061 2.6293061 1.1489309 0.17458131 -388.66417 0 678200 -388.66417 -388.66417 0.083127306 0.078745859 0.087742974 0.082893086 -388.66417 0 678300 -388.66417 -388.66417 0.074385447 -0.015207137 0.11230908 0.12605439 -388.66417 0 678400 -388.66417 -388.66417 0.023182097 0.013936351 0.068745253 -0.013135313 -388.66417 0 678500 -388.66417 -388.66417 0.0075028552 0.010250719 0.0037123823 0.0085454648 -388.66417 0 678600 -388.66417 -388.66417 -2.8872203e-05 0.00022710129 -0.00020615861 -0.00010755929 -388.66417 0 678655 -388.66417 -388.66417 1.414431e-07 -7.6851616e-06 8.0626828e-06 4.6808099e-08 -388.66417 0 Loop time of 0.800125 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 = -388.660106393 -388.664168414 -388.664168414 Force two-norm initial, final = 0.440316 2.2317e-08 Force max component initial, final = 0.324521 9.74813e-09 Final line search alpha, max atom move = 1 9.74813e-09 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6616 | 0.6616 | 0.6616 | 0.0 | 82.69 Neigh | 0.029442 | 0.029442 | 0.029442 | 0.0 | 3.68 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 3.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.11 Other | | 0.08156 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 65 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 : 678655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678655 -388.69881 -388.69881 -197.12046 -193.51683 -46.481834 -351.36273 -388.69881 0 678700 -388.70373 -388.70373 16.144858 -2.4760281 -1.6302443 52.540846 -388.70373 0 678800 -388.70439 -388.70439 -20.035047 -12.933182 -0.38365263 -46.788308 -388.70439 0 678900 -388.7045 -388.7045 -21.226179 -15.294682 -16.427779 -31.956077 -388.7045 0 679000 -388.70453 -388.70453 -3.2486733 -2.1009608 -1.1454119 -6.4996474 -388.70453 0 679100 -388.70454 -388.70454 -0.03698581 0.024053357 -0.12434612 -0.010664665 -388.70454 0 679200 -388.70454 -388.70454 -0.23605125 -0.75092311 0.079251037 -0.036481684 -388.70454 0 679300 -388.70454 -388.70454 -0.0067526663 0.0035272235 -0.013743163 -0.010042059 -388.70454 0 679400 -388.70454 -388.70454 -9.8233425e-05 0.0038357992 0.0040705205 -0.00820102 -388.70454 0 679500 -388.70454 -388.70454 -4.6509713e-08 -1.0476096e-07 3.593034e-07 -3.9407158e-07 -388.70454 0 679600 -388.70454 -388.70454 -2.0416168e-08 3.7695826e-07 -6.1713474e-07 1.7892798e-07 -388.70454 0 679700 -388.70454 -388.70454 -1.5998587e-08 -5.0365242e-08 2.5856633e-08 -2.3487152e-08 -388.70454 0 679743 -388.70454 -388.70454 6.0359705e-10 6.8404117e-10 1.1461471e-09 -1.9397113e-11 -388.70454 0 Loop time of 1.20661 on 1 procs for 1088 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698807737 -388.704536897 -388.704536897 Force two-norm initial, final = 0.510303 2.46362e-12 Force max component initial, final = 0.424845 1.38453e-12 Final line search alpha, max atom move = 1 1.38453e-12 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86108 | 0.86108 | 0.86108 | 0.0 | 71.36 Neigh | 0.19155 | 0.19155 | 0.19155 | 0.0 | 15.88 Comm | 0.045249 | 0.045249 | 0.045249 | 0.0 | 3.75 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.10 Other | | 0.1072 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 384 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679743 -388.75867 -388.75867 -260.60059 -183.31621 -58.131575 -540.354 -388.75867 0 679800 -388.76642 -388.76642 74.213843 74.698579 109.4467 38.496253 -388.76642 0 679900 -388.7669 -388.7669 0.096271238 -3.1975115 -0.51795463 4.0042798 -388.7669 0 680000 -388.76691 -388.76691 -1.0135753 -1.3729853 -0.62069944 -1.0470412 -388.76691 0 680100 -388.76691 -388.76691 -0.07455609 -0.012094508 -4.028178 3.8166043 -388.76691 0 680200 -388.76691 -388.76691 -0.00079801417 0.0089702542 0.00068018965 -0.012044486 -388.76691 0 680300 -388.76691 -388.76691 1.8205381e-08 -3.7529621e-06 -9.3824416e-07 4.7458224e-06 -388.76691 0 680400 -388.76691 -388.76691 1.8321828e-08 -6.3617055e-07 4.8024141e-07 2.1089463e-07 -388.76691 0 680442 -388.76691 -388.76691 -2.1549603e-08 -2.4345421e-08 -2.5835246e-08 -1.4468143e-08 -388.76691 0 Loop time of 0.727513 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75867074 -388.766912024 -388.766912024 Force two-norm initial, final = 0.718231 8.15424e-11 Force max component initial, final = 0.652774 3.11777e-11 Final line search alpha, max atom move = 1 3.11777e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55288 | 0.55288 | 0.55288 | 0.0 | 76.00 Neigh | 0.079277 | 0.079277 | 0.079277 | 0.0 | 10.90 Comm | 0.02598 | 0.02598 | 0.02598 | 0.0 | 3.57 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.11 Other | | 0.06847 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 680442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680442 -388.84477 -388.84477 -261.04038 -82.272367 -32.1565 -668.69229 -388.84477 0 680500 -388.85281 -388.85281 15.256537 49.601753 33.273408 -37.105552 -388.85281 0 680600 -388.8533 -388.8533 6.0763313 -6.9353191 2.5593977 22.604915 -388.8533 0 680700 -388.85334 -388.85334 -0.88066942 -0.27993315 -0.80010322 -1.5619719 -388.85334 0 680800 -388.85334 -388.85334 -0.22545656 -0.37844014 0.028593535 -0.32652308 -388.85334 0 680900 -388.85334 -388.85334 0.0010774739 0.0040788011 -0.0034602433 0.0026138639 -388.85334 0 681000 -388.85334 -388.85334 -0.00025221441 0.0020930484 0.00058361578 -0.0034333074 -388.85334 0 681100 -388.85334 -388.85334 -8.4832507e-08 4.260547e-07 3.5379999e-06 -4.2185522e-06 -388.85334 0 681200 -388.85334 -388.85334 2.099127e-07 2.0621769e-08 1.2029095e-07 4.8882538e-07 -388.85334 0 681300 -388.85334 -388.85334 1.1774186e-08 1.5617601e-08 9.0334252e-09 1.0671533e-08 -388.85334 0 681339 -388.85334 -388.85334 -7.4463302e-09 -3.7283052e-09 -1.0585568e-08 -8.0251178e-09 -388.85334 0 Loop time of 0.934739 on 1 procs for 897 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 = -388.844772899 -388.853340344 -388.853340344 Force two-norm initial, final = 0.843642 1.78449e-11 Force max component initial, final = 0.807031 1.27647e-11 Final line search alpha, max atom move = 1 1.27647e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72122 | 0.72122 | 0.72122 | 0.0 | 77.16 Neigh | 0.088632 | 0.088632 | 0.088632 | 0.0 | 9.48 Comm | 0.033497 | 0.033497 | 0.033497 | 0.0 | 3.58 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.001121 | 0.001121 | 0.001121 | 0.0 | 0.12 Other | | 0.09004 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 171 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 : 681339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681339 -388.94894 -388.94894 -225.03835 -1.7210602 1.4040172 -674.79801 -388.94894 0 681400 -388.95612 -388.95612 -12.970899 -13.639494 -10.945028 -14.328175 -388.95612 0 681500 -388.95634 -388.95634 0.35161468 1.8142138 3.4429541 -4.2023239 -388.95634 0 681600 -388.95634 -388.95634 -0.34775489 -0.44268775 -0.5139915 -0.086585409 -388.95634 0 681700 -388.95634 -388.95634 -0.20547482 -0.29627915 -0.14149633 -0.17864899 -388.95634 0 681800 -388.95634 -388.95634 -8.6600811e-05 -3.3767032e-05 -0.00015439064 -7.1644759e-05 -388.95634 0 681900 -388.95634 -388.95634 1.0205049e-06 1.9725948e-06 -3.3329009e-06 4.421821e-06 -388.95634 0 681931 -388.95634 -388.95634 -5.0998802e-09 -1.3553225e-06 -3.0984772e-07 1.6498706e-06 -388.95634 0 Loop time of 0.603148 on 1 procs for 592 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 = -388.948935194 -388.956340205 -388.956340205 Force two-norm initial, final = 0.846653 3.61189e-09 Force max component initial, final = 0.81378 1.99036e-09 Final line search alpha, max atom move = 1 1.99036e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47753 | 0.47753 | 0.47753 | 0.0 | 79.17 Neigh | 0.045297 | 0.045297 | 0.045297 | 0.0 | 7.51 Comm | 0.020914 | 0.020914 | 0.020914 | 0.0 | 3.47 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.11 Other | | 0.0586 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 681931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681931 -389.06112 -389.06112 -211.31693 12.427419 3.9577643 -650.33597 -389.06112 0 682000 -389.06767 -389.06767 45.592607 60.784457 45.218477 30.774888 -389.06767 0 682100 -389.06782 -389.06782 -16.341535 -11.968993 -13.848984 -23.206628 -389.06782 0 682200 -389.06783 -389.06783 -0.71650178 -1.6256108 -2.0137063 1.4898117 -389.06783 0 682300 -389.06784 -389.06784 -0.080163592 -2.1171794 0.11145643 1.7652322 -389.06784 0 682400 -389.06784 -389.06784 0.0056678081 0.097006725 -0.26214949 0.18214619 -389.06784 0 682500 -389.06784 -389.06784 0.0014660868 0.062055511 -0.11050547 0.052848222 -389.06784 0 682600 -389.06784 -389.06784 -0.0091619262 0.0032158588 -0.054437144 0.023735506 -389.06784 0 682700 -389.06784 -389.06784 0.031671268 0.022480828 0.092337575 -0.0198046 -389.06784 0 682800 -389.06784 -389.06784 6.3754394e-06 3.4190487e-05 3.8525455e-06 -1.8916715e-05 -389.06784 0 682898 -389.06784 -389.06784 4.0213765e-08 -9.3417474e-07 -1.958319e-08 1.0743992e-06 -389.06784 0 Loop time of 1.08581 on 1 procs for 967 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 = -389.061121843 -389.067837752 -389.067837752 Force two-norm initial, final = 0.821435 3.89796e-09 Force max component initial, final = 0.783863 1.29544e-09 Final line search alpha, max atom move = 1 1.29544e-09 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78761 | 0.78761 | 0.78761 | 0.0 | 72.54 Neigh | 0.15993 | 0.15993 | 0.15993 | 0.0 | 14.73 Comm | 0.039143 | 0.039143 | 0.039143 | 0.0 | 3.60 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.11 Other | | 0.09779 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 326 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682898 -389.17407 -389.17407 -200.41911 9.0917797 -9.2262768 -601.12283 -389.17407 0 682900 -389.17444 -389.17444 -40.204428 -78.945672 -79.052415 37.384803 -389.17444 0 683000 -389.17984 -389.17984 -0.14203402 -0.52551067 -0.33257408 0.43198268 -389.17984 0 683100 -389.17985 -389.17985 0.38138712 0.96450255 -1.0595262 1.239185 -389.17985 0 683200 -389.17985 -389.17985 -0.026203851 -0.07854161 -0.0055182666 0.0054483241 -389.17985 0 683300 -389.17985 -389.17985 -0.013508571 -0.021651808 0.054112683 -0.072986588 -389.17985 0 683400 -389.17985 -389.17985 -0.00020346481 -0.00010264813 -0.00028548357 -0.00022226274 -389.17985 0 683403 -389.17985 -389.17985 -5.1036758e-05 -6.1964859e-05 -0.0001329811 4.1835684e-05 -389.17985 0 Loop time of 0.52875 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.174070788 -389.179846091 -389.179846091 Force two-norm initial, final = 0.763538 6.13787e-07 Force max component initial, final = 0.724257 1.60165e-07 Final line search alpha, max atom move = 1 1.60165e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41761 | 0.41761 | 0.41761 | 0.0 | 78.98 Neigh | 0.040013 | 0.040013 | 0.040013 | 0.0 | 7.57 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 3.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.12 Other | | 0.05283 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683403 -389.27908 -389.27908 -214.59427 -41.864459 -29.96262 -571.95574 -389.27908 0 683500 -389.28429 -389.28429 3.2277507 6.9972067 0.28724416 2.3988013 -389.28429 0 683600 -389.2843 -389.2843 -0.258075 -0.58639451 -0.047292831 -0.14053765 -389.2843 0 683700 -389.2843 -389.2843 -0.21182634 -0.24293996 -0.25674682 -0.13579224 -389.2843 0 683800 -389.2843 -389.2843 0.20901141 0.17289597 0.42297008 0.031168161 -389.2843 0 683900 -389.2843 -389.2843 0.00097201163 0.011501892 -0.0096897548 0.0011038975 -389.2843 0 684000 -389.2843 -389.2843 4.2951241e-05 4.4330786e-06 8.5028063e-05 3.9392581e-05 -389.2843 0 684100 -389.2843 -389.2843 3.6538172e-06 -1.3666679e-06 7.5668427e-06 4.7612768e-06 -389.2843 0 684161 -389.2843 -389.2843 8.2763386e-08 6.0798394e-07 -3.4845541e-07 -1.1238365e-08 -389.2843 0 Loop time of 0.739257 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 = -389.279078408 -389.284297391 -389.284297391 Force two-norm initial, final = 0.728824 3.10027e-09 Force max component initial, final = 0.688897 7.31877e-10 Final line search alpha, max atom move = 1 7.31877e-10 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6023 | 0.6023 | 0.6023 | 0.0 | 81.47 Neigh | 0.038177 | 0.038177 | 0.038177 | 0.0 | 5.16 Comm | 0.024076 | 0.024076 | 0.024076 | 0.0 | 3.26 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.02 Modify | 0.00090718 | 0.00090718 | 0.00090718 | 0.0 | 0.12 Other | | 0.07366 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684161 -389.37134 -389.37134 -241.98414 -128.17023 -44.523681 -553.25851 -389.37134 0 684200 -389.37592 -389.37592 -8.4083595 -12.45436 -2.352268 -10.418451 -389.37592 0 684300 -389.37611 -389.37611 0.58709274 1.2058086 1.7940179 -1.2385483 -389.37611 0 684400 -389.37612 -389.37612 0.71517576 -0.48246909 1.8731244 0.75487193 -389.37612 0 684500 -389.37612 -389.37612 0.086492655 0.15134422 0.026543489 0.081590252 -389.37612 0 684600 -389.37612 -389.37612 -0.015637113 -0.015732381 -0.016941056 -0.014237901 -389.37612 0 684700 -389.37612 -389.37612 9.263273e-05 -0.00093287681 0.00082656517 0.00038420983 -389.37612 0 684788 -389.37612 -389.37612 7.4120817e-05 9.1932584e-05 6.4719943e-05 6.5709923e-05 -389.37612 0 Loop time of 0.62895 on 1 procs for 627 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371342231 -389.376115703 -389.376115703 Force two-norm initial, final = 0.718607 1.56951e-07 Force max component initial, final = 0.666164 1.10637e-07 Final line search alpha, max atom move = 1 1.10637e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50724 | 0.50724 | 0.50724 | 0.0 | 80.65 Neigh | 0.037788 | 0.037788 | 0.037788 | 0.0 | 6.01 Comm | 0.020747 | 0.020747 | 0.020747 | 0.0 | 3.30 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.11 Other | | 0.06238 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684788 -389.44701 -389.44701 -220.05845 -162.62003 -29.901358 -467.65395 -389.44701 0 684800 -389.44979 -389.44979 -46.252244 16.086519 -84.557804 -70.285447 -389.44979 0 684900 -389.45045 -389.45045 2.6582468 6.2818254 7.1113602 -5.4184452 -389.45045 0 685000 -389.45046 -389.45046 1.7641806 0.63890924 0.93019045 3.723442 -389.45046 0 685100 -389.45046 -389.45046 -0.68570309 -0.90719903 -0.49298121 -0.65692902 -389.45046 0 685200 -389.45046 -389.45046 0.047827285 0.036421518 0.056040266 0.051020072 -389.45046 0 685300 -389.45046 -389.45046 0.0024030775 -0.00055966164 -0.0011871467 0.0089560408 -389.45046 0 685400 -389.45046 -389.45046 0.00031948917 0.00068116367 0.00049267426 -0.00021537043 -389.45046 0 685500 -389.45046 -389.45046 -2.5939216e-05 0.00015718331 -0.00019978377 -3.5217184e-05 -389.45046 0 685600 -389.45046 -389.45046 -3.1436344e-08 3.3405618e-09 -1.7587518e-08 -8.0062076e-08 -389.45046 0 685663 -389.45046 -389.45046 9.3304012e-09 2.1660042e-08 8.6712283e-09 -2.3400671e-09 -389.45046 0 Loop time of 0.881904 on 1 procs for 875 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447013402 -389.450463348 -389.450463348 Force two-norm initial, final = 0.624 2.82945e-11 Force max component initial, final = 0.562889 2.60613e-11 Final line search alpha, max atom move = 1 2.60613e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69737 | 0.69737 | 0.69737 | 0.0 | 79.08 Neigh | 0.067853 | 0.067853 | 0.067853 | 0.0 | 7.69 Comm | 0.029629 | 0.029629 | 0.029629 | 0.0 | 3.36 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.12 Other | | 0.08578 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685663 -389.50049 -389.50049 -149.32885 -171.12035 10.59475 -287.46096 -389.50049 0 685700 -389.50197 -389.50197 9.5595355 8.283266 21.307714 -0.91237383 -389.50197 0 685800 -389.50202 -389.50202 0.35304927 -0.73801512 2.0777288 -0.28056583 -389.50202 0 685900 -389.50202 -389.50202 -0.0090435639 -0.0079397676 -0.0049642781 -0.014226646 -389.50202 0 686000 -389.50202 -389.50202 -0.00033602872 -0.0013487794 0.00098781031 -0.00064711703 -389.50202 0 686100 -389.50202 -389.50202 -9.50356e-06 -1.2104861e-05 -6.2441909e-06 -1.0161627e-05 -389.50202 0 686155 -389.50202 -389.50202 -2.9724656e-08 -2.6850814e-07 -3.6391573e-07 5.432499e-07 -389.50202 0 Loop time of 0.500821 on 1 procs for 492 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500489909 -389.502024109 -389.502024109 Force two-norm initial, final = 0.421737 2.66828e-09 Force max component initial, final = 0.345893 6.91873e-10 Final line search alpha, max atom move = 1 6.91873e-10 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39778 | 0.39778 | 0.39778 | 0.0 | 79.43 Neigh | 0.036231 | 0.036231 | 0.036231 | 0.0 | 7.23 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 3.32 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.11 Other | | 0.04951 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 686155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686155 -389.52821 -389.52821 -47.596953 -134.66673 57.964859 -66.088982 -389.52821 0 686200 -389.52842 -389.52842 -2.3047883 -1.8069206 -3.5328343 -1.5746098 -389.52842 0 686300 -389.52842 -389.52842 -0.20683643 -0.25340412 -0.15461804 -0.21248712 -389.52842 0 686400 -389.52842 -389.52842 -0.018968767 -0.028500966 0.024825279 -0.053230615 -389.52842 0 686500 -389.52842 -389.52842 0.0024302149 0.026038224 0.003103705 -0.021851284 -389.52842 0 686600 -389.52842 -389.52842 2.1502532e-05 0.00019265177 3.1838074e-05 -0.00015998225 -389.52842 0 686700 -389.52842 -389.52842 3.588668e-07 -1.117975e-06 2.0633337e-06 1.312417e-07 -389.52842 0 686788 -389.52842 -389.52842 9.0142289e-09 1.2920695e-08 7.5043181e-09 6.6176735e-09 -389.52842 0 Loop time of 0.597207 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.528209549 -389.528417338 -389.528417338 Force two-norm initial, final = 0.199767 2.57672e-11 Force max component initial, final = 0.162007 1.55454e-11 Final line search alpha, max atom move = 1 1.55454e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51102 | 0.51102 | 0.51102 | 0.0 | 85.57 Neigh | 0.0036345 | 0.0036345 | 0.0036345 | 0.0 | 0.61 Comm | 0.01835 | 0.01835 | 0.01835 | 0.0 | 3.07 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.12 Other | | 0.06336 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686788 -389.53158 -389.53158 60.849206 -59.078014 99.491386 142.13424 -389.53158 0 686800 -389.53171 -389.53171 2.2818043 3.6362079 2.3176473 0.89155767 -389.53171 0 686900 -389.53175 -389.53175 -0.23354681 -0.13338186 -0.23021185 -0.33704672 -389.53175 0 687000 -389.53175 -389.53175 -0.073856725 -0.1044089 -0.098635463 -0.018525808 -389.53175 0 687100 -389.53175 -389.53175 -0.041139924 -0.026931111 -0.038393574 -0.058095086 -389.53175 0 687200 -389.53175 -389.53175 0.00017864106 0.000253225 5.0828191e-05 0.00023186999 -389.53175 0 687300 -389.53175 -389.53175 -5.4658533e-09 -6.5266873e-08 7.1552673e-08 -2.268336e-08 -389.53175 0 687374 -389.53175 -389.53175 4.0528542e-09 3.9510189e-09 4.9554424e-09 3.2521014e-09 -389.53175 0 Loop time of 0.564183 on 1 procs for 586 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 = -389.531584627 -389.531748789 -389.531748789 Force two-norm initial, final = 0.222704 1.08338e-11 Force max component initial, final = 0.17098 5.96095e-12 Final line search alpha, max atom move = 1 5.96095e-12 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47298 | 0.47298 | 0.47298 | 0.0 | 83.84 Neigh | 0.013947 | 0.013947 | 0.013947 | 0.0 | 2.47 Comm | 0.018158 | 0.018158 | 0.018158 | 0.0 | 3.22 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.11 Other | | 0.05833 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 687374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687374 -389.5144 -389.5144 113.72355 -10.463799 116.04494 235.5895 -389.5144 0 687400 -389.51497 -389.51497 -6.5589023 -3.6061502 -10.062442 -6.0081149 -389.51497 0 687500 -389.515 -389.515 0.76073329 1.8331615 0.41967327 0.029365087 -389.515 0 687600 -389.515 -389.515 2.9557249 2.5821137 2.6729023 3.6121586 -389.515 0 687700 -389.515 -389.515 -0.74648623 -1.223349 0.34197071 -1.3580804 -389.515 0 687800 -389.51501 -389.51501 0.0066323102 -0.04649848 0.047420963 0.018974447 -389.51501 0 687900 -389.51501 -389.51501 0.00038182445 0.00045778608 0.0017950488 -0.0011073615 -389.51501 0 687907 -389.51501 -389.51501 -0.00083082169 -0.0010032463 -0.00064477079 -0.00084444801 -389.51501 0 Loop time of 0.498061 on 1 procs for 533 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 = -389.514404583 -389.515005145 -389.515005145 Force two-norm initial, final = 0.32574 1.7722e-06 Force max component initial, final = 0.283422 1.20726e-06 Final line search alpha, max atom move = 1 1.20726e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41277 | 0.41277 | 0.41277 | 0.0 | 82.88 Neigh | 0.019271 | 0.019271 | 0.019271 | 0.0 | 3.87 Comm | 0.015871 | 0.015871 | 0.015871 | 0.0 | 3.19 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04944 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 687907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687907 -389.48046 -389.48046 129.581 11.636595 114.33337 262.77302 -389.48046 0 688000 -389.48141 -389.48141 -0.10797226 0.47182879 -0.066251958 -0.72949361 -389.48141 0 688100 -389.48141 -389.48141 0.0071802987 -0.21128372 0.17248323 0.060341381 -389.48141 0 688200 -389.48141 -389.48141 -0.040572947 -0.005505285 -0.050102854 -0.066110701 -389.48141 0 688300 -389.48141 -389.48141 0.0013723142 0.025412859 -0.023280905 0.0019849888 -389.48141 0 688352 -389.48141 -389.48141 0.00069699298 0.00068581688 0.00062610774 0.00077905432 -389.48141 0 Loop time of 0.441714 on 1 procs for 445 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 = -389.480461924 -389.481407592 -389.481407592 Force two-norm initial, final = 0.361643 1.46618e-06 Force max component initial, final = 0.316165 9.37297e-07 Final line search alpha, max atom move = 1 9.37297e-07 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35797 | 0.35797 | 0.35797 | 0.0 | 81.04 Neigh | 0.024178 | 0.024178 | 0.024178 | 0.0 | 5.47 Comm | 0.014642 | 0.014642 | 0.014642 | 0.0 | 3.31 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.11 Other | | 0.04435 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688352 -389.43495 -389.43495 88.628265 -43.222239 94.917876 214.18916 -389.43495 0 688400 -389.43583 -389.43583 -9.9456875 -9.9758769 -14.715974 -5.1452117 -389.43583 0 688500 -389.43584 -389.43584 0.41595191 0.98331586 -0.7585381 1.023078 -389.43584 0 688600 -389.43584 -389.43584 -0.0073203613 -0.021972267 -0.005020308 0.0050314914 -389.43584 0 688700 -389.43584 -389.43584 -0.00019683413 -0.00068930145 0.0013563613 -0.0012575623 -389.43584 0 688800 -389.43584 -389.43584 -4.3556503e-06 -1.0446886e-05 1.0366662e-05 -1.2986727e-05 -389.43584 0 688900 -389.43584 -389.43584 -4.9961134e-08 -4.3722897e-08 -4.8533576e-08 -5.7626929e-08 -389.43584 0 689000 -389.43584 -389.43584 -4.3120748e-09 -4.4855355e-09 -5.8922335e-09 -2.5584554e-09 -389.43584 0 689084 -389.43584 -389.43584 -2.3438202e-09 -2.6120461e-09 -2.5781628e-09 -1.8412516e-09 -389.43584 0 Loop time of 0.708514 on 1 procs for 732 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 = -389.434950573 -389.435836651 -389.435836651 Force two-norm initial, final = 0.307494 5.66028e-12 Force max component initial, final = 0.257746 3.14389e-12 Final line search alpha, max atom move = 1 3.14389e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58994 | 0.58994 | 0.58994 | 0.0 | 83.26 Neigh | 0.02174 | 0.02174 | 0.02174 | 0.0 | 3.07 Comm | 0.022651 | 0.022651 | 0.022651 | 0.0 | 3.20 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.12 Other | | 0.07317 | | | 10.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 689084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689084 -389.3836 -389.3836 71.625142 -46.331618 64.031904 197.17514 -389.3836 0 689100 -389.38437 -389.38437 -1.9517027 -7.850743 -2.1101461 4.1057811 -389.38437 0 689200 -389.38442 -389.38442 0.04762142 0.10239178 0.17648236 -0.13600987 -389.38442 0 689300 -389.38442 -389.38442 0.27160182 0.34253134 0.24784728 0.22442684 -389.38442 0 689400 -389.38442 -389.38442 -0.0043735494 -0.0051843699 -0.0047787153 -0.003157563 -389.38442 0 689500 -389.38442 -389.38442 4.1255938e-07 1.493675e-06 -1.1055066e-06 8.4950976e-07 -389.38442 0 689590 -389.38442 -389.38442 1.1389649e-08 8.549519e-09 1.3050919e-08 1.256851e-08 -389.38442 0 Loop time of 0.50081 on 1 procs for 506 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383604103 -389.384419233 -389.384419233 Force two-norm initial, final = 0.277043 2.65282e-11 Force max component initial, final = 0.237293 1.57075e-11 Final line search alpha, max atom move = 1 1.57075e-11 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4145 | 0.4145 | 0.4145 | 0.0 | 82.77 Neigh | 0.017618 | 0.017618 | 0.017618 | 0.0 | 3.52 Comm | 0.016058 | 0.016058 | 0.016058 | 0.0 | 3.21 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.13 Other | | 0.05188 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689590 -389.33334 -389.33334 132.88594 65.757773 55.797799 277.10226 -389.33334 0 689600 -389.33422 -389.33422 -30.186301 -22.355111 -27.077347 -41.126444 -389.33422 0 689700 -389.3344 -389.3344 2.0473398 2.2678361 2.7386122 1.135571 -389.3344 0 689800 -389.3344 -389.3344 0.73645917 0.090979738 1.337251 0.78114679 -389.3344 0 689900 -389.3344 -389.3344 0.37797032 -0.27328747 0.87138927 0.53580915 -389.3344 0 690000 -389.3344 -389.3344 -0.0078791791 0.0027038191 -0.027116851 0.00077549461 -389.3344 0 690085 -389.3344 -389.3344 0.0049237747 0.007256803 0.0029686758 0.0045458452 -389.3344 0 Loop time of 0.490694 on 1 procs for 495 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 = -389.333337309 -389.334397973 -389.334397973 Force two-norm initial, final = 0.36635 1.40955e-05 Force max component initial, final = 0.333509 8.73506e-06 Final line search alpha, max atom move = 1 8.73506e-06 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39652 | 0.39652 | 0.39652 | 0.0 | 80.81 Neigh | 0.027474 | 0.027474 | 0.027474 | 0.0 | 5.60 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.29 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.11 Other | | 0.0499 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690085 -389.29085 -389.29085 176.55812 156.22616 50.601852 322.84634 -389.29085 0 690100 -389.29167 -389.29167 10.562251 14.116275 8.8530393 8.7174373 -389.29167 0 690200 -389.29182 -389.29182 3.1319155 5.3259976 0.8308883 3.2388606 -389.29182 0 690300 -389.29183 -389.29183 -2.2899826 -2.7367543 -1.5715089 -2.5616846 -389.29183 0 690400 -389.29183 -389.29183 0.041042446 -0.13579533 0.21215215 0.046770518 -389.29183 0 690490 -389.29183 -389.29183 0.062272895 0.059379014 0.067419429 0.060020242 -389.29183 0 Loop time of 0.411403 on 1 procs for 405 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290848564 -389.291827254 -389.291827254 Force two-norm initial, final = 0.445698 0.000154019 Force max component initial, final = 0.38863 8.11896e-05 Final line search alpha, max atom move = 1 8.11896e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32579 | 0.32579 | 0.32579 | 0.0 | 79.19 Neigh | 0.030966 | 0.030966 | 0.030966 | 0.0 | 7.53 Comm | 0.013746 | 0.013746 | 0.013746 | 0.0 | 3.34 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.04035 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 690490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690490 -389.25796 -389.25796 217.2995 231.94327 48.012449 371.94279 -389.25796 0 690500 -389.25864 -389.25864 11.802398 -5.0689715 47.085161 -6.6089963 -389.25864 0 690600 -389.25894 -389.25894 0.050124873 0.11550136 0.018682464 0.016190795 -389.25894 0 690700 -389.25894 -389.25894 0.15649532 0.49318666 0.0246006 -0.048301313 -389.25894 0 690800 -389.25894 -389.25894 -0.0080970963 -0.0058127726 -0.0099005562 -0.0085779601 -389.25894 0 690900 -389.25894 -389.25894 -1.2819186e-07 5.7587674e-06 3.4915091e-06 -9.6348521e-06 -389.25894 0 691000 -389.25894 -389.25894 2.3657058e-08 3.2183659e-08 2.7124872e-08 1.1662642e-08 -389.25894 0 691005 -389.25894 -389.25894 -5.424773e-09 -1.8981348e-08 -1.0796577e-08 1.3503606e-08 -389.25894 0 Loop time of 0.500801 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257959494 -389.258939855 -389.258939855 Force two-norm initial, final = 0.536834 3.76979e-11 Force max component initial, final = 0.447832 2.28558e-11 Final line search alpha, max atom move = 1 2.28558e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41304 | 0.41304 | 0.41304 | 0.0 | 82.48 Neigh | 0.019579 | 0.019579 | 0.019579 | 0.0 | 3.91 Comm | 0.016027 | 0.016027 | 0.016027 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.12 Other | | 0.05141 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691005 -389.23419 -389.23419 218.12199 220.26133 39.464298 394.64033 -389.23419 0 691100 -389.2351 -389.2351 4.4498738 5.7798974 3.6309889 3.9387351 -389.2351 0 691200 -389.23511 -389.23511 3.8525112 5.8049626 3.285674 2.4668971 -389.23511 0 691300 -389.23511 -389.23511 0.23832992 -0.040036349 0.0021487817 0.75287734 -389.23511 0 691400 -389.23511 -389.23511 -0.00053335518 -0.0026843036 -0.034753776 0.035838014 -389.23511 0 691500 -389.23511 -389.23511 -5.9824984e-05 0.00044228561 -0.0023071655 0.0016854049 -389.23511 0 691600 -389.23511 -389.23511 0.00068820398 -0.0068149618 -4.8814952e-05 0.0089283887 -389.23511 0 691700 -389.23511 -389.23511 0.00019670214 0.00019407534 0.00017780378 0.00021822728 -389.23511 0 691800 -389.23511 -389.23511 5.6992511e-07 1.6791499e-06 -1.4133301e-06 1.4439556e-06 -389.23511 0 691881 -389.23511 -389.23511 -3.832873e-10 -1.0804469e-09 2.0252836e-10 -2.7194336e-10 -389.23511 0 Loop time of 0.86053 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.234193391 -389.235110001 -389.235110001 Force two-norm initial, final = 0.5504 2.32753e-12 Force max component initial, final = 0.475292 1.30138e-12 Final line search alpha, max atom move = 1 1.30138e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70636 | 0.70636 | 0.70636 | 0.0 | 82.08 Neigh | 0.037473 | 0.037473 | 0.037473 | 0.0 | 4.35 Comm | 0.027793 | 0.027793 | 0.027793 | 0.0 | 3.23 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.12 Other | | 0.08774 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 77 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 : 691881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691881 -389.21828 -389.21828 176.65299 113.24562 27.642689 389.07067 -389.21828 0 691900 -389.21888 -389.21888 -16.980352 -23.895728 -45.503443 18.458115 -389.21888 0 692000 -389.21904 -389.21904 4.8131153 5.41508 3.6535155 5.3707504 -389.21904 0 692100 -389.21905 -389.21905 -1.196557 -2.6252837 -1.1167637 0.15237652 -389.21905 0 692200 -389.21905 -389.21905 0.10691816 0.5660261 -1.0029718 0.75770023 -389.21905 0 692300 -389.21905 -389.21905 0.0042691902 -0.10899561 0.10250797 0.019295212 -389.21905 0 692400 -389.21905 -389.21905 -6.8474514e-05 -2.1933252e-05 -2.4369849e-05 -0.00015912044 -389.21905 0 692500 -389.21905 -389.21905 1.6479232e-07 -2.3139768e-06 3.7477302e-06 -9.3937643e-07 -389.21905 0 692600 -389.21905 -389.21905 -1.7794958e-08 -1.3709536e-08 -2.4598201e-08 -1.5077136e-08 -389.21905 0 692675 -389.21905 -389.21905 -3.1659392e-09 -2.4969675e-09 -1.8493343e-09 -5.1515158e-09 -389.21905 0 Loop time of 0.772123 on 1 procs for 794 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 = -389.218278619 -389.219050263 -389.219050263 Force two-norm initial, final = 0.491914 8.03337e-12 Force max component initial, final = 0.468712 6.20503e-12 Final line search alpha, max atom move = 1 6.20503e-12 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63165 | 0.63165 | 0.63165 | 0.0 | 81.81 Neigh | 0.033436 | 0.033436 | 0.033436 | 0.0 | 4.33 Comm | 0.02579 | 0.02579 | 0.02579 | 0.0 | 3.34 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.12 Other | | 0.08014 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692675 -389.20941 -389.20941 124.7407 -12.612192 19.345874 367.48843 -389.20941 0 692700 -389.20997 -389.20997 -1.832099 -5.0049602 -1.2690669 0.77773001 -389.20997 0 692800 -389.21007 -389.21007 -0.76769934 -0.28515706 -2.2217062 0.20376529 -389.21007 0 692900 -389.21007 -389.21007 -1.7105838 -0.43259328 -3.0725876 -1.6265705 -389.21007 0 693000 -389.21007 -389.21007 -0.1068171 -0.061306432 -0.22449258 -0.034652273 -389.21007 0 693100 -389.21007 -389.21007 0.00088672373 -0.00047782502 0.0029875438 0.0001504524 -389.21007 0 693200 -389.21007 -389.21007 0.00046209438 0.00010810445 0.0003821593 0.0008960194 -389.21007 0 693300 -389.21007 -389.21007 5.1609442e-08 -1.6609736e-07 1.1146826e-06 -7.9375697e-07 -389.21007 0 693400 -389.21007 -389.21007 1.3324453e-08 -7.2661136e-09 -4.6980505e-08 9.4219978e-08 -389.21007 0 693426 -389.21007 -389.21007 -9.6034271e-09 -9.0806822e-09 -1.5955133e-08 -3.7744662e-09 -389.21007 0 Loop time of 0.73553 on 1 procs for 751 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 = -389.209414929 -389.210071248 -389.210071248 Force two-norm initial, final = 0.445602 4.3798e-11 Force max component initial, final = 0.442811 1.9231e-11 Final line search alpha, max atom move = 1 1.9231e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61159 | 0.61159 | 0.61159 | 0.0 | 83.15 Neigh | 0.022551 | 0.022551 | 0.022551 | 0.0 | 3.07 Comm | 0.024227 | 0.024227 | 0.024227 | 0.0 | 3.29 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.12 Other | | 0.07612 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693426 -389.20823 -389.20823 84.558682 -89.453707 13.896832 329.23292 -389.20823 0 693500 -389.20877 -389.20877 2.3584077 2.554007 2.4803568 2.0408595 -389.20877 0 693600 -389.20877 -389.20877 1.2903077 2.4445701 0.59621538 0.83013764 -389.20877 0 693700 -389.20877 -389.20877 -0.14418995 0.13975069 -0.43535523 -0.13696529 -389.20877 0 693800 -389.20877 -389.20877 0.0013600946 -0.010354771 -0.0014865442 0.015921599 -389.20877 0 693900 -389.20877 -389.20877 0.0066180832 0.0076411044 0.0058944606 0.0063186846 -389.20877 0 694000 -389.20877 -389.20877 1.1374959e-05 1.1361217e-05 1.4367461e-05 8.3962003e-06 -389.20877 0 694100 -389.20877 -389.20877 -1.5914372e-09 6.6303333e-10 -7.5363253e-09 2.0989804e-09 -389.20877 0 694198 -389.20877 -389.20877 -5.3361212e-08 -6.9761866e-08 -4.1795305e-08 -4.8526466e-08 -389.20877 0 Loop time of 0.723847 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208229536 -389.208774981 -389.208774981 Force two-norm initial, final = 0.413248 1.14363e-10 Force max component initial, final = 0.396778 8.41023e-11 Final line search alpha, max atom move = 1 8.41023e-11 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60532 | 0.60532 | 0.60532 | 0.0 | 83.62 Neigh | 0.017708 | 0.017708 | 0.017708 | 0.0 | 2.45 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 3.34 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.02 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.12 Other | | 0.07561 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 694198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694198 -389.21568 -389.21568 58.643217 -106.38539 18.670678 263.64436 -389.21568 0 694200 -389.21576 -389.21576 -5.2019627 0.66548004 -1.9063863 -14.364982 -389.21576 0 694300 -389.21606 -389.21606 -3.6700171 -2.3875743 -6.0665779 -2.5558993 -389.21606 0 694400 -389.21607 -389.21607 -2.2615912 -1.2002472 -4.0127324 -1.5717938 -389.21607 0 694500 -389.21607 -389.21607 -0.26642761 -0.50185978 0.17423384 -0.4716569 -389.21607 0 694600 -389.21607 -389.21607 -0.13487815 -0.13239931 -0.15447239 -0.11776275 -389.21607 0 694700 -389.21607 -389.21607 -0.00053397257 -0.0065102782 0.001778292 0.0031300684 -389.21607 0 694800 -389.21607 -389.21607 -0.01334309 -0.016940428 -0.02009621 -0.002992633 -389.21607 0 694900 -389.21607 -389.21607 0.00018857469 0.00019464499 0.00015998333 0.00021109576 -389.21607 0 695000 -389.21607 -389.21607 -1.0294634e-08 -7.4708662e-08 -7.3556782e-08 1.1738154e-07 -389.21607 0 695100 -389.21607 -389.21607 4.7001194e-09 3.9249675e-09 4.4464871e-09 5.7289036e-09 -389.21607 0 695127 -389.21607 -389.21607 -1.1176591e-09 -1.5836176e-09 3.862481e-10 -2.1556078e-09 -389.21607 0 Loop time of 0.860601 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215681745 -389.216066487 -389.216066487 Force two-norm initial, final = 0.345748 3.87433e-12 Force max component initial, final = 0.317771 2.59745e-12 Final line search alpha, max atom move = 1 2.59745e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71992 | 0.71992 | 0.71992 | 0.0 | 83.65 Neigh | 0.020553 | 0.020553 | 0.020553 | 0.0 | 2.39 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 3.39 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.03 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.12 Other | | 0.0897 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 695127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695127 -389.23044 -389.23044 12.674337 -123.35189 24.259032 137.11586 -389.23044 0 695200 -389.23073 -389.23073 -0.042466331 -0.37564884 -0.24481006 0.49305991 -389.23073 0 695300 -389.23073 -389.23073 0.30452292 0.25872845 0.33195672 0.32288359 -389.23073 0 695400 -389.23073 -389.23073 -0.0008487978 -0.00080990392 -0.0008772137 -0.00085927577 -389.23073 0 695500 -389.23073 -389.23073 8.7729281e-07 6.9980366e-06 -8.2337225e-06 3.8675644e-06 -389.23073 0 695600 -389.23073 -389.23073 4.3170359e-08 5.20037e-08 4.6927729e-08 3.0579648e-08 -389.23073 0 695603 -389.23073 -389.23073 -4.2098565e-09 -6.8618653e-09 -4.5141768e-10 -5.3162865e-09 -389.23073 0 Loop time of 0.453274 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.230441588 -389.230732776 -389.230732776 Force two-norm initial, final = 0.23193 1.99766e-11 Force max component initial, final = 0.16528 8.27339e-12 Final line search alpha, max atom move = 1 8.27339e-12 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37989 | 0.37989 | 0.37989 | 0.0 | 83.81 Neigh | 0.010149 | 0.010149 | 0.010149 | 0.0 | 2.24 Comm | 0.014853 | 0.014853 | 0.014853 | 0.0 | 3.28 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.02 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.04774 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695603 -389.25157 -389.25157 -32.449353 -125.24649 20.575724 7.3227055 -389.25157 0 695700 -389.25206 -389.25206 0.023463866 0.088686321 -0.12447163 0.10617691 -389.25206 0 695800 -389.25206 -389.25206 2.4020086e-05 -5.0178759e-05 0.0006653707 -0.00054313169 -389.25206 0 695900 -389.25206 -389.25206 -5.4520678e-06 3.330396e-05 2.4520837e-05 -7.4181001e-05 -389.25206 0 696000 -389.25206 -389.25206 -2.4673557e-07 -4.148885e-07 -9.4542802e-07 6.2010982e-07 -389.25206 0 696057 -389.25206 -389.25206 4.6064498e-08 7.6908218e-08 4.0170031e-08 2.1115246e-08 -389.25206 0 Loop time of 0.412587 on 1 procs for 454 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25157385 -389.252057001 -389.252057001 Force two-norm initial, final = 0.172898 1.08488e-10 Force max component initial, final = 0.150975 9.27188e-11 Final line search alpha, max atom move = 1 9.27188e-11 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35193 | 0.35193 | 0.35193 | 0.0 | 85.30 Neigh | 0.0024636 | 0.0024636 | 0.0024636 | 0.0 | 0.60 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 3.31 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.12 Other | | 0.04396 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696057 -389.27698 -389.27698 -57.166357 -112.77706 10.526906 -69.248917 -389.27698 0 696100 -389.27754 -389.27754 -0.36442376 -0.11006088 -2.5226272 1.5394168 -389.27754 0 696200 -389.27755 -389.27755 0.17526889 0.10520539 0.2944658 0.12613547 -389.27755 0 696300 -389.27755 -389.27755 0.059247466 -0.13002409 0.2309086 0.076857885 -389.27755 0 696400 -389.27755 -389.27755 0.00029183549 0.00056411717 0.00015055975 0.00016082955 -389.27755 0 696500 -389.27755 -389.27755 1.1910374e-08 -2.1015224e-08 -2.3626701e-07 2.9301335e-07 -389.27755 0 696600 -389.27755 -389.27755 -3.9685742e-09 -1.3237454e-08 -7.6225435e-09 8.9542748e-09 -389.27755 0 696628 -389.27755 -389.27755 1.7873144e-08 1.4329864e-08 3.9720308e-08 -4.3074003e-10 -389.27755 0 Loop time of 0.560875 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276975712 -389.277550779 -389.277550779 Force two-norm initial, final = 0.178992 5.12297e-11 Force max component initial, final = 0.135934 4.78646e-11 Final line search alpha, max atom move = 1 4.78646e-11 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4677 | 0.4677 | 0.4677 | 0.0 | 83.39 Neigh | 0.014788 | 0.014788 | 0.014788 | 0.0 | 2.64 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 3.30 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.05903 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 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 : 696628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696628 -389.30151 -389.30151 -72.052015 -101.32812 -5.092273 -109.73566 -389.30151 0 696700 -389.30205 -389.30205 -2.2492054 -2.430764 -4.9967674 0.67991517 -389.30205 0 696800 -389.30206 -389.30206 0.24901727 0.098602365 0.56794028 0.080509147 -389.30206 0 696900 -389.30206 -389.30206 0.67236176 0.76918228 0.2963463 0.9515567 -389.30206 0 697000 -389.30206 -389.30206 -1.3077032 -2.1807406 0.5387547 -2.2811237 -389.30206 0 697058 -389.30206 -389.30206 -0.036568889 -0.056135523 -0.012306606 -0.041264538 -389.30206 0 Loop time of 0.427556 on 1 procs for 430 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301508506 -389.302057547 -389.302057547 Force two-norm initial, final = 0.192979 0.000175067 Force max component initial, final = 0.132251 6.76482e-05 Final line search alpha, max atom move = 1 6.76482e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34847 | 0.34847 | 0.34847 | 0.0 | 81.50 Neigh | 0.020029 | 0.020029 | 0.020029 | 0.0 | 4.68 Comm | 0.014532 | 0.014532 | 0.014532 | 0.0 | 3.40 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.13 Other | | 0.04389 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697058 -389.32157 -389.32157 -45.124656 -25.859502 -19.476105 -90.038362 -389.32157 0 697100 -389.32179 -389.32179 4.9125484 2.7707725 2.2352987 9.7315741 -389.32179 0 697200 -389.32181 -389.32181 -0.24237132 -0.49554221 0.013408783 -0.24498053 -389.32181 0 697300 -389.32181 -389.32181 -0.085307619 -0.1984688 -0.020814341 -0.036639713 -389.32181 0 697345 -389.32181 -389.32181 0.032051475 0.032417511 0.031787627 0.031949288 -389.32181 0 Loop time of 0.292338 on 1 procs for 287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321569667 -389.321808527 -389.321808527 Force two-norm initial, final = 0.122623 0.000104264 Force max component initial, final = 0.108495 3.90574e-05 Final line search alpha, max atom move = 1 3.90574e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2205 | 0.2205 | 0.2205 | 0.0 | 75.43 Neigh | 0.032469 | 0.032469 | 0.032469 | 0.0 | 11.11 Comm | 0.010469 | 0.010469 | 0.010469 | 0.0 | 3.58 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.03 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.12 Other | | 0.02847 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697345 -389.33313 -389.33313 -8.4218609 56.152827 -29.652337 -51.766073 -389.33313 0 697400 -389.33317 -389.33317 0.94662304 -3.437738 3.1783091 3.099298 -389.33317 0 697500 -389.33317 -389.33317 0.16316939 1.2474333 -0.44871549 -0.30920966 -389.33317 0 697600 -389.33317 -389.33317 -0.43718953 -0.49705397 -0.41678741 -0.39772722 -389.33317 0 697700 -389.33317 -389.33317 0.038716708 0.043068069 0.082237639 -0.0091555856 -389.33317 0 697800 -389.33317 -389.33317 0.00012052568 0.00017607045 1.6584718e-05 0.00016892188 -389.33317 0 697900 -389.33317 -389.33317 -5.1097582e-06 -3.9349314e-06 -2.2598243e-06 -9.1345189e-06 -389.33317 0 698000 -389.33317 -389.33317 -5.1259202e-07 -5.9985155e-07 -4.7396704e-07 -4.6395748e-07 -389.33317 0 698008 -389.33317 -389.33317 1.8923861e-08 8.8457732e-10 5.5377339e-08 5.096672e-10 -389.33317 0 Loop time of 0.61933 on 1 procs for 663 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33313187 -389.333170827 -389.333170827 Force two-norm initial, final = 0.0993394 9.26595e-11 Force max component initial, final = 0.0676556 6.67217e-11 Final line search alpha, max atom move = 1 6.67217e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52354 | 0.52354 | 0.52354 | 0.0 | 84.53 Neigh | 0.0095594 | 0.0095594 | 0.0095594 | 0.0 | 1.54 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 3.15 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.12 Other | | 0.06583 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698008 -389.33262 -389.33262 27.465159 120.59749 -27.536669 -10.665341 -389.33262 0 698100 -389.33267 -389.33267 -0.0020115873 -0.0082364915 -0.0027875723 0.004989302 -389.33267 0 698200 -389.33267 -389.33267 0.0006441908 -0.00021900549 0.0045376847 -0.0023861068 -389.33267 0 698300 -389.33267 -389.33267 3.8068441e-07 -2.9852425e-06 1.3776338e-07 3.9895323e-06 -389.33267 0 698400 -389.33267 -389.33267 -2.1483584e-07 -1.7680109e-07 -9.1661757e-08 -3.7604466e-07 -389.33267 0 698458 -389.33267 -389.33267 -3.9137713e-08 -3.4687161e-08 -4.2242635e-08 -4.0483342e-08 -389.33267 0 Loop time of 0.401833 on 1 procs for 450 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 = -389.332620707 -389.332674032 -389.332674032 Force two-norm initial, final = 0.151458 8.28024e-11 Force max component initial, final = 0.145297 5.09004e-11 Final line search alpha, max atom move = 1 5.09004e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34257 | 0.34257 | 0.34257 | 0.0 | 85.25 Neigh | 0.0036309 | 0.0036309 | 0.0036309 | 0.0 | 0.90 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 3.14 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.12 Other | | 0.04245 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698458 -389.31705 -389.31705 57.444762 158.72123 -6.8069309 20.419989 -389.31705 0 698500 -389.31734 -389.31734 3.3511632 4.5815491 2.3658525 3.106088 -389.31734 0 698600 -389.31734 -389.31734 -0.55949103 0.52789306 -1.298312 -0.90805417 -389.31734 0 698700 -389.31734 -389.31734 -0.085695755 -0.76566925 -0.35337962 0.86196161 -389.31734 0 698800 -389.31734 -389.31734 -0.32297198 -0.36873994 -0.081969416 -0.51820658 -389.31734 0 698900 -389.31734 -389.31734 -0.001530707 0.0020995992 -0.0020317312 -0.0046599891 -389.31734 0 699000 -389.31734 -389.31734 -9.3776215e-08 -4.350049e-08 -1.5322358e-07 -8.4604576e-08 -389.31734 0 699100 -389.31734 -389.31734 -1.2677457e-10 -1.5499259e-09 -5.1685926e-09 6.3381948e-09 -389.31734 0 699105 -389.31734 -389.31734 7.1035224e-10 -1.1735396e-10 2.3649678e-09 -1.1655713e-10 -389.31734 0 Loop time of 0.615296 on 1 procs for 647 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317045197 -389.317340066 -389.317340066 Force two-norm initial, final = 0.201675 5.79046e-12 Force max component initial, final = 0.191237 2.84994e-12 Final line search alpha, max atom move = 1 2.84994e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5221 | 0.5221 | 0.5221 | 0.0 | 84.85 Neigh | 0.0058444 | 0.0058444 | 0.0058444 | 0.0 | 0.95 Comm | 0.019736 | 0.019736 | 0.019736 | 0.0 | 3.21 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.12 Other | | 0.06673 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699105 -389.28402 -389.28402 68.94833 146.86027 10.164825 49.819898 -389.28402 0 699200 -389.28474 -389.28474 0.3601295 2.7905779 -1.6733286 -0.036860854 -389.28474 0 699300 -389.28474 -389.28474 -1.3869684 -1.3256484 -1.5434175 -1.2918392 -389.28474 0 699400 -389.28474 -389.28474 0.16554083 0.14938586 0.26245052 0.084786097 -389.28474 0 699500 -389.28474 -389.28474 -0.054846042 -0.090659414 -0.11582321 0.041944497 -389.28474 0 699600 -389.28474 -389.28474 -4.9510462e-05 -0.00025080983 -9.0435175e-05 0.00019271362 -389.28474 0 699700 -389.28474 -389.28474 -4.164145e-07 5.6752673e-06 -4.6652217e-06 -2.2592891e-06 -389.28474 0 699800 -389.28474 -389.28474 1.8965244e-09 2.7462053e-08 -2.3298992e-08 1.5265123e-09 -389.28474 0 699900 -389.28474 -389.28474 3.9475004e-08 2.0283662e-08 4.5694074e-08 5.2447276e-08 -389.28474 0 699944 -389.28474 -389.28474 1.1925429e-09 4.5166623e-09 1.9553015e-09 -2.894335e-09 -389.28474 0 Loop time of 0.753033 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284017419 -389.284741569 -389.284741569 Force two-norm initial, final = 0.211123 7.35718e-12 Force max component initial, final = 0.176965 5.44258e-12 Final line search alpha, max atom move = 1 5.44258e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64532 | 0.64532 | 0.64532 | 0.0 | 85.70 Neigh | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.24 Comm | 0.023623 | 0.023623 | 0.023623 | 0.0 | 3.14 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.12 Other | | 0.0812 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699944 -389.23193 -389.23193 77.461188 106.84193 20.200721 105.34091 -389.23193 0 700000 -389.23341 -389.23341 2.1008563 2.8404554 -3.5025367 6.9646504 -389.23341 0 700100 -389.23343 -389.23343 -0.021112275 0.4212523 -0.63475015 0.15016103 -389.23343 0 700200 -389.23343 -389.23343 -0.32100944 -0.26328536 -0.62585938 -0.073883584 -389.23343 0 700300 -389.23343 -389.23343 -0.00056907666 0.010240333 -0.0072342156 -0.0047133477 -389.23343 0 700400 -389.23343 -389.23343 -0.00011839463 -7.8796352e-05 -0.00014241007 -0.00013397748 -389.23343 0 700432 -389.23343 -389.23343 -0.00089173839 -0.00068751648 -0.00092334216 -0.0010643565 -389.23343 0 Loop time of 0.461031 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 = -389.231926844 -389.233426733 -389.233426733 Force two-norm initial, final = 0.232659 1.89484e-06 Force max component initial, final = 0.128759 1.28278e-06 Final line search alpha, max atom move = 1 1.28278e-06 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37485 | 0.37485 | 0.37485 | 0.0 | 81.31 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 4.97 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 3.37 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04712 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700432 -389.16167 -389.16167 60.363492 23.892414 13.381053 143.81701 -389.16167 0 700500 -389.16384 -389.16384 1.2880068 -4.3357699 1.8763785 6.3234117 -389.16384 0 700600 -389.16384 -389.16384 0.33587491 -0.096427072 0.29698929 0.80706253 -389.16384 0 700700 -389.16384 -389.16384 0.093609806 0.19295331 0.089144601 -0.0012684984 -389.16384 0 700800 -389.16384 -389.16384 -0.0014167346 -0.0016375592 0.0004601111 -0.0030727559 -389.16384 0 700900 -389.16384 -389.16384 4.7596652e-07 5.8681581e-07 6.7707114e-07 1.6401261e-07 -389.16384 0 701000 -389.16384 -389.16384 1.9675399e-08 7.8511866e-09 -2.1847003e-08 7.3022012e-08 -389.16384 0 701023 -389.16384 -389.16384 -3.5247147e-09 -4.100734e-09 -2.0825457e-09 -4.3908644e-09 -389.16384 0 Loop time of 0.572525 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161671276 -389.163844038 -389.163844038 Force two-norm initial, final = 0.250154 1.25421e-11 Force max component initial, final = 0.173342 5.29228e-12 Final line search alpha, max atom move = 1 5.29228e-12 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46543 | 0.46543 | 0.46543 | 0.0 | 81.30 Neigh | 0.027588 | 0.027588 | 0.027588 | 0.0 | 4.82 Comm | 0.018971 | 0.018971 | 0.018971 | 0.0 | 3.31 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.12 Other | | 0.05973 | | | 10.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 54 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 : 701023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701023 -389.07586 -389.07586 41.698024 -67.399386 -3.9708537 196.46431 -389.07586 0 701100 -389.07866 -389.07866 -8.4781274 -6.9017422 -7.2447669 -11.287873 -389.07866 0 701200 -389.07867 -389.07867 0.88471882 0.98376611 0.74365112 0.92673924 -389.07867 0 701300 -389.07867 -389.07867 -3.1063966e-05 -0.00027918354 0.00024828419 -6.2292554e-05 -389.07867 0 701400 -389.07867 -389.07867 -2.6398032e-07 2.6176732e-05 -2.068356e-05 -6.2851129e-06 -389.07867 0 701500 -389.07867 -389.07867 -9.1681597e-10 -4.0247543e-09 4.1005617e-09 -2.8262553e-09 -389.07867 0 701543 -389.07867 -389.07867 -7.5915074e-08 -5.4389431e-08 -8.5488565e-08 -8.7867225e-08 -389.07867 0 Loop time of 0.497835 on 1 procs for 520 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 = -389.07586111 -389.078666829 -389.078666829 Force two-norm initial, final = 0.32085 1.62601e-10 Force max component initial, final = 0.236824 1.05909e-10 Final line search alpha, max atom move = 1 1.05909e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40198 | 0.40198 | 0.40198 | 0.0 | 80.74 Neigh | 0.02829 | 0.02829 | 0.02829 | 0.0 | 5.68 Comm | 0.016511 | 0.016511 | 0.016511 | 0.0 | 3.32 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.05038 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701543 -388.9808 -388.9808 64.146602 -86.442025 -21.567907 300.44974 -388.9808 0 701600 -388.98453 -388.98453 1.872257 2.853315 -0.2667957 3.0302516 -388.98453 0 701700 -388.98455 -388.98455 0.1109959 0.58190522 0.46088598 -0.7098035 -388.98455 0 701800 -388.98455 -388.98455 0.53790884 0.47856626 0.70636409 0.42879618 -388.98455 0 701900 -388.98455 -388.98455 0.09055595 0.15593061 0.085051187 0.030686056 -388.98455 0 701963 -388.98455 -388.98455 0.16435556 0.13749405 0.18226246 0.17331017 -388.98455 0 Loop time of 0.424553 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.980797807 -388.984554507 -388.984554507 Force two-norm initial, final = 0.438879 0.000346692 Force max component initial, final = 0.36221 0.00021975 Final line search alpha, max atom move = 1 0.00021975 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34203 | 0.34203 | 0.34203 | 0.0 | 80.56 Neigh | 0.023485 | 0.023485 | 0.023485 | 0.0 | 5.53 Comm | 0.014201 | 0.014201 | 0.014201 | 0.0 | 3.35 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.13 Other | | 0.0442 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701963 -388.88496 -388.88496 89.248106 -80.491701 -39.957694 388.19371 -388.88496 0 702000 -388.8892 -388.8892 -40.902082 -3.9085256 -67.89341 -50.904312 -388.8892 0 702100 -388.8893 -388.8893 1.6037066 1.5958276 6.4142752 -3.1989829 -388.8893 0 702200 -388.8893 -388.8893 0.63845629 0.93138355 -0.55790519 1.5418905 -388.8893 0 702300 -388.88931 -388.88931 0.37556358 -0.080938455 0.79593956 0.41168964 -388.88931 0 702400 -388.88931 -388.88931 0.00050866104 0.0017783624 -0.0010466961 0.00079431681 -388.88931 0 702500 -388.88931 -388.88931 0.00059501551 0.001000445 0.00030822744 0.00047637413 -388.88931 0 702600 -388.88931 -388.88931 1.4849918e-05 1.9223167e-05 9.9340145e-06 1.5392572e-05 -388.88931 0 702700 -388.88931 -388.88931 -1.0647308e-07 -1.0010916e-07 -1.1929418e-07 -1.000159e-07 -388.88931 0 702800 -388.88931 -388.88931 -5.0527492e-10 7.7137146e-10 -2.6931196e-09 4.0592343e-10 -388.88931 0 702859 -388.88931 -388.88931 1.1275987e-08 9.3765964e-09 3.9265672e-09 2.0524798e-08 -388.88931 0 Loop time of 0.851965 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884964638 -388.889306453 -388.889306453 Force two-norm initial, final = 0.530959 2.7707e-11 Force max component initial, final = 0.468075 2.47435e-11 Final line search alpha, max atom move = 1 2.47435e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70309 | 0.70309 | 0.70309 | 0.0 | 82.53 Neigh | 0.033485 | 0.033485 | 0.033485 | 0.0 | 3.93 Comm | 0.027529 | 0.027529 | 0.027529 | 0.0 | 3.23 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.03 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.12 Other | | 0.08657 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702859 -388.86687 -388.86687 157.20604 49.391598 81.399979 340.82653 -388.86687 0 702900 -388.86805 -388.86805 30.738277 15.529284 58.434845 18.250703 -388.86805 0 703000 -388.86815 -388.86815 -3.2783474 -4.461413 -2.7994189 -2.5742102 -388.86815 0 703100 -388.86816 -388.86816 -0.29811965 -0.43804939 0.53952372 -0.99583328 -388.86816 0 703200 -388.86816 -388.86816 -1.1630074 -1.2629048 -1.4755826 -0.750535 -388.86816 0 703300 -388.86816 -388.86816 -0.081137233 -0.084304904 -0.16434687 0.0052400737 -388.86816 0 703400 -388.86816 -388.86816 -0.0019319527 -0.0015419005 -0.0012939806 -0.002959977 -388.86816 0 703500 -388.86816 -388.86816 -9.3366611e-06 -6.7667794e-06 -7.7578077e-06 -1.3485396e-05 -388.86816 0 703600 -388.86816 -388.86816 -4.4578928e-08 2.6260254e-08 3.7770763e-08 -1.977678e-07 -388.86816 0 703700 -388.86816 -388.86816 6.2525051e-09 -3.5108732e-08 8.6637415e-08 -3.2771168e-08 -388.86816 0 703743 -388.86816 -388.86816 1.3448247e-08 1.3369096e-08 1.3145959e-08 1.3829685e-08 -388.86816 0 Loop time of 0.859172 on 1 procs for 884 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 = -388.866871125 -388.868157133 -388.868157133 Force two-norm initial, final = 0.435996 2.98771e-11 Force max component initial, final = 0.411074 1.66791e-11 Final line search alpha, max atom move = 1 1.66791e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71003 | 0.71003 | 0.71003 | 0.0 | 82.64 Neigh | 0.034932 | 0.034932 | 0.034932 | 0.0 | 4.07 Comm | 0.027367 | 0.027367 | 0.027367 | 0.0 | 3.19 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.12 Other | | 0.08563 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703743 -388.77594 -388.77594 149.79432 -10.110002 -11.554005 471.04696 -388.77594 0 703800 -388.78116 -388.78116 32.865056 18.741711 34.2445 45.608958 -388.78116 0 703900 -388.78128 -388.78128 1.4758987 1.0533461 2.6949343 0.67941575 -388.78128 0 704000 -388.78129 -388.78129 0.24769969 -0.36104295 1.3971008 -0.29295878 -388.78129 0 704100 -388.78129 -388.78129 0.10902244 -0.041623725 0.16886604 0.199825 -388.78129 0 704189 -388.78129 -388.78129 0.0098620969 0.010550932 0.011079446 0.0079559124 -388.78129 0 Loop time of 0.488956 on 1 procs for 446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.775943471 -388.781287756 -388.781287756 Force two-norm initial, final = 0.610485 3.64986e-05 Force max component initial, final = 0.568312 1.33737e-05 Final line search alpha, max atom move = 1 1.33737e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37011 | 0.37011 | 0.37011 | 0.0 | 75.69 Neigh | 0.056385 | 0.056385 | 0.056385 | 0.0 | 11.53 Comm | 0.016624 | 0.016624 | 0.016624 | 0.0 | 3.40 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.11 Other | | 0.04521 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 104 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704189 -388.70297 -388.70297 204.40539 89.477963 20.741652 502.99655 -388.70297 0 704200 -388.7076 -388.7076 334.78595 228.37121 413.10519 362.88145 -388.7076 0 704300 -388.7094 -388.7094 0.66412835 1.8168016 -4.5338145 4.709398 -388.7094 0 704400 -388.70942 -388.70942 -1.9711893 -5.6215781 0.82433306 -1.1163229 -388.70942 0 704500 -388.70943 -388.70943 -0.049390391 -0.47769372 -0.54514227 0.87466483 -388.70943 0 704600 -388.70943 -388.70943 0.032829503 0.032470669 0.018148996 0.047868842 -388.70943 0 704700 -388.70943 -388.70943 2.0494304e-05 -0.00042404732 0.0002935377 0.00019199253 -388.70943 0 704800 -388.70943 -388.70943 3.1118383e-05 3.3409455e-05 2.8476161e-05 3.1469531e-05 -388.70943 0 704900 -388.70943 -388.70943 2.3097756e-09 6.8631464e-09 8.6953093e-09 -8.6291289e-09 -388.70943 0 705000 -388.70943 -388.70943 -1.5204219e-08 -1.3962059e-08 -1.6014382e-08 -1.5636216e-08 -388.70943 0 705060 -388.70943 -388.70943 -4.4859777e-09 -3.9477054e-09 -1.0374249e-09 -8.4728029e-09 -388.70943 0 Loop time of 0.823213 on 1 procs for 871 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702967641 -388.709428505 -388.709428505 Force two-norm initial, final = 0.654334 1.2813e-11 Force max component initial, final = 0.607154 1.02267e-11 Final line search alpha, max atom move = 1 1.02267e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67244 | 0.67244 | 0.67244 | 0.0 | 81.69 Neigh | 0.041322 | 0.041322 | 0.041322 | 0.0 | 5.02 Comm | 0.026431 | 0.026431 | 0.026431 | 0.0 | 3.21 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.12 Other | | 0.08188 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705060 -388.65156 -388.65156 246.19112 209.66981 43.466419 485.43711 -388.65156 0 705100 -388.65791 -388.65791 -4.7304556 -3.3757559 -3.7805846 -7.0350265 -388.65791 0 705200 -388.65878 -388.65878 -0.062734888 -0.57210967 1.1266289 -0.74272388 -388.65878 0 705300 -388.65878 -388.65878 0.39136116 2.9761495 -1.955855 0.15378898 -388.65878 0 705400 -388.65878 -388.65878 0.0055489777 0.036875713 0.0246098 -0.04483858 -388.65878 0 705500 -388.65878 -388.65878 3.0813753e-06 0.0011564033 -0.00063887511 -0.00050828406 -388.65878 0 705600 -388.65878 -388.65878 1.1010984e-08 -9.5719951e-09 6.9547594e-08 -2.6942648e-08 -388.65878 0 705636 -388.65878 -388.65878 -3.3350061e-07 -3.6407459e-07 -2.3719956e-07 -3.9922767e-07 -388.65878 0 Loop time of 0.57119 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 = -388.65155664 -388.658784033 -388.658784033 Force two-norm initial, final = 0.670399 7.20616e-10 Force max component initial, final = 0.586387 4.8224e-10 Final line search alpha, max atom move = 1 4.8224e-10 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45695 | 0.45695 | 0.45695 | 0.0 | 80.00 Neigh | 0.039107 | 0.039107 | 0.039107 | 0.0 | 6.85 Comm | 0.018679 | 0.018679 | 0.018679 | 0.0 | 3.27 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.02 Modify | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.12 Other | | 0.05566 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705636 -388.6231 -388.6231 238.9036 276.13973 39.580962 400.9901 -388.6231 0 705700 -388.62943 -388.62943 -32.464207 7.5207881 -46.536477 -58.376933 -388.62943 0 705800 -388.63003 -388.63003 9.2954208 3.4896001 7.9710031 16.425659 -388.63003 0 705900 -388.6301 -388.6301 5.357408 13.819853 4.0342754 -1.7819043 -388.6301 0 706000 -388.63011 -388.63011 -0.43885512 -0.19467583 -0.17559785 -0.94629168 -388.63011 0 706100 -388.63011 -388.63011 -0.21512882 0.36994357 -0.16031384 -0.85501618 -388.63011 0 706200 -388.63011 -388.63011 -0.19759485 -0.23381358 -0.4603641 0.10139313 -388.63011 0 706300 -388.63011 -388.63011 -0.18879543 -0.14246391 -0.53059916 0.10667679 -388.63011 0 706400 -388.63011 -388.63011 -0.5636044 -0.44757789 -0.66309865 -0.58013666 -388.63011 0 706500 -388.63011 -388.63011 0.00064892677 -0.017220762 0.0106301 0.0085374422 -388.63011 0 706600 -388.63011 -388.63011 0.00014456561 0.00052874269 -0.0013175362 0.0012224903 -388.63011 0 706700 -388.63011 -388.63011 -9.3209438e-05 -9.4773743e-05 -9.4169494e-05 -9.0685075e-05 -388.63011 0 706767 -388.63011 -388.63011 -2.2659836e-08 9.2656106e-08 -3.7194662e-08 -1.2344095e-07 -388.63011 0 Loop time of 1.16664 on 1 procs for 1131 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623097298 -388.630111177 -388.630111177 Force two-norm initial, final = 0.611914 3.71893e-10 Force max component initial, final = 0.484866 1.4926e-10 Final line search alpha, max atom move = 1 1.4926e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86315 | 0.86315 | 0.86315 | 0.0 | 73.99 Neigh | 0.15717 | 0.15717 | 0.15717 | 0.0 | 13.47 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 3.52 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.11 Other | | 0.1038 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 320 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 706767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706767 -388.61405 -388.61405 199.4246 304.34035 18.855147 275.07831 -388.61405 0 706800 -388.6167 -388.6167 0.78857417 0.54006259 5.928662 -4.1030021 -388.6167 0 706900 -388.61728 -388.61728 -3.41584 -2.4043574 -5.0082031 -2.8349594 -388.61728 0 707000 -388.6173 -388.6173 -3.2090853 -2.0274663 -3.3216698 -4.2781199 -388.6173 0 707100 -388.6173 -388.6173 -2.5417675 -2.2902829 -4.0812467 -1.2537728 -388.6173 0 707200 -388.61731 -388.61731 1.1987083 0.34015934 1.3970032 1.8589624 -388.61731 0 707300 -388.61731 -388.61731 0.3236532 0.85978496 0.65238094 -0.54120631 -388.61731 0 707400 -388.61731 -388.61731 1.115409 1.0352023 0.9424288 1.3685959 -388.61731 0 707500 -388.61731 -388.61731 -0.0081328789 0.021202812 -0.033175215 -0.012426233 -388.61731 0 707600 -388.61731 -388.61731 -2.9955553e-05 -0.00010460213 3.6430361e-05 -2.1694888e-05 -388.61731 0 707700 -388.61731 -388.61731 -6.7997047e-06 -6.6883934e-06 -4.2364217e-06 -9.4742989e-06 -388.61731 0 707800 -388.61731 -388.61731 -1.234869e-07 -7.9983404e-08 -7.5464812e-08 -2.1501248e-07 -388.61731 0 707853 -388.61731 -388.61731 1.7770202e-09 5.9359238e-09 4.7426791e-09 -5.3475422e-09 -388.61731 0 Loop time of 1.02927 on 1 procs for 1086 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614052092 -388.617309782 -388.617309782 Force two-norm initial, final = 0.509646 1.29963e-11 Force max component initial, final = 0.368416 7.18924e-12 Final line search alpha, max atom move = 1 7.18924e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85109 | 0.85109 | 0.85109 | 0.0 | 82.69 Neigh | 0.039889 | 0.039889 | 0.039889 | 0.0 | 3.88 Comm | 0.032923 | 0.032923 | 0.032923 | 0.0 | 3.20 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.12 Other | | 0.1039 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 79 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707853 -388.6108 -388.6108 142.99897 261.14243 4.5563974 163.29809 -388.6108 0 707900 -388.61199 -388.61199 -1.9182131 -17.526445 33.186882 -21.415076 -388.61199 0 708000 -388.61205 -388.61205 -0.18426073 -2.241302 -1.3962726 3.0847924 -388.61205 0 708100 -388.61205 -388.61205 0.010361413 -0.0025049807 0.011062101 0.022527118 -388.61205 0 708200 -388.61205 -388.61205 -0.00030659433 -0.00035638762 -6.3396578e-05 -0.00049999879 -388.61205 0 708249 -388.61205 -388.61205 5.1871066e-07 8.43266e-05 -7.0809889e-05 -1.1960579e-05 -388.61205 0 Loop time of 0.393748 on 1 procs for 396 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610801981 -388.612052308 -388.612052308 Force two-norm initial, final = 0.379291 1.5201e-07 Force max component initial, final = 0.316364 1.02184e-07 Final line search alpha, max atom move = 1 1.02184e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31583 | 0.31583 | 0.31583 | 0.0 | 80.21 Neigh | 0.026093 | 0.026093 | 0.026093 | 0.0 | 6.63 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 3.31 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.11 Other | | 0.03824 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 708249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708249 -388.61057 -388.61057 61.534904 130.16948 -5.8377017 60.272938 -388.61057 0 708300 -388.61074 -388.61074 4.5200734 0.34271212 9.0537559 4.1637523 -388.61074 0 708400 -388.61076 -388.61076 2.1144917 5.3697995 0.90597898 0.067696575 -388.61076 0 708500 -388.61077 -388.61077 4.7564962 6.84954 4.2350526 3.1848961 -388.61077 0 708600 -388.61077 -388.61077 1.79874 1.1738182 1.8108761 2.4115258 -388.61077 0 708700 -388.61078 -388.61078 1.8109103 2.3055919 1.1505962 1.9765429 -388.61078 0 708800 -388.61078 -388.61078 0.054522986 0.11293812 0.18366243 -0.1330316 -388.61078 0 708900 -388.61078 -388.61078 0.23805102 0.39204662 0.011041946 0.31106449 -388.61078 0 709000 -388.61078 -388.61078 0.030622305 0.033461962 0.02943131 0.028973643 -388.61078 0 709100 -388.61078 -388.61078 -2.6633691e-05 -0.00010152621 9.2945858e-05 -7.1320718e-05 -388.61078 0 709200 -388.61078 -388.61078 4.9139621e-08 1.0873357e-07 -2.5078072e-08 6.3763368e-08 -388.61078 0 709300 -388.61078 -388.61078 -1.5399305e-09 -2.767777e-09 -2.524242e-09 6.7222763e-10 -388.61078 0 709400 -388.61078 -388.61078 -6.2290723e-09 -7.8105316e-09 -6.2426599e-09 -4.6340253e-09 -388.61078 0 709438 -388.61078 -388.61078 2.8483493e-09 3.3645315e-09 3.120231e-09 2.0602854e-09 -388.61078 0 Loop time of 1.10204 on 1 procs for 1189 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 = -388.610573023 -388.610777214 -388.610777214 Force two-norm initial, final = 0.176216 7.83419e-12 Force max component initial, final = 0.157775 4.07835e-12 Final line search alpha, max atom move = 1 4.07835e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94223 | 0.94223 | 0.94223 | 0.0 | 85.50 Neigh | 0.0057702 | 0.0057702 | 0.0057702 | 0.0 | 0.52 Comm | 0.034157 | 0.034157 | 0.034157 | 0.0 | 3.10 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0013807 | 0.0013807 | 0.0013807 | 0.0 | 0.13 Other | | 0.1183 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709438 -388.61144 -388.61144 -42.64762 -54.361239 -14.631111 -58.95051 -388.61144 0 709500 -388.61154 -388.61154 -1.2725838 -0.38104905 -2.4651759 -0.97152647 -388.61154 0 709600 -388.61154 -388.61154 -0.23138149 -0.43445335 -0.058291097 -0.20140002 -388.61154 0 709700 -388.61154 -388.61154 0.62543922 0.54553525 0.089860919 1.2409215 -388.61154 0 709800 -388.61154 -388.61154 -0.0091411974 -0.047142417 0.036750073 -0.017031248 -388.61154 0 709900 -388.61154 -388.61154 -0.0030498163 -0.010930885 0.030274494 -0.028493057 -388.61154 0 710000 -388.61154 -388.61154 -0.00019022994 -0.00019792957 -0.00022558794 -0.00014717233 -388.61154 0 710100 -388.61154 -388.61154 -2.6208366e-06 -4.2499328e-06 -8.3091773e-06 4.6966002e-06 -388.61154 0 710200 -388.61154 -388.61154 1.6243206e-09 1.0569391e-07 -1.1704131e-07 1.6220358e-08 -388.61154 0 710300 -388.61154 -388.61154 -6.4252805e-08 -6.3448579e-08 -7.0376759e-08 -5.8933077e-08 -388.61154 0 710390 -388.61154 -388.61154 5.82434e-10 1.1559986e-09 2.2450445e-10 3.6679899e-10 -388.61154 0 Loop time of 0.893307 on 1 procs for 952 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 = -388.611442723 -388.611544254 -388.611544254 Force two-norm initial, final = 0.0999103 2.6661e-12 Force max component initial, final = 0.0714673 1.40127e-12 Final line search alpha, max atom move = 1 1.40127e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76042 | 0.76042 | 0.76042 | 0.0 | 85.12 Neigh | 0.013297 | 0.013297 | 0.013297 | 0.0 | 1.49 Comm | 0.028335 | 0.028335 | 0.028335 | 0.0 | 3.17 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.12 Other | | 0.08999 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 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 : 710390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710390 -388.61488 -388.61488 -131.58841 -210.36745 -24.535341 -159.86242 -388.61488 0 710400 -388.61542 -388.61542 -22.592533 -63.432327 8.4053501 -12.750623 -388.61542 0 710500 -388.61592 -388.61592 6.6101618 -21.2529 16.563431 24.519954 -388.61592 0 710600 -388.61594 -388.61594 -0.55456763 -0.47991495 -0.6033337 -0.58045423 -388.61594 0 710700 -388.61594 -388.61594 -0.086270881 -0.1107451 -0.088380236 -0.059687309 -388.61594 0 710800 -388.61594 -388.61594 -7.5073912e-05 0.0010135265 0.00053180104 -0.0017705493 -388.61594 0 710900 -388.61594 -388.61594 -2.066016e-06 -2.4154518e-06 -4.5147661e-06 7.3216996e-07 -388.61594 0 711000 -388.61594 -388.61594 -1.4748565e-07 -3.1376764e-07 -1.0308609e-07 -2.5603233e-08 -388.61594 0 711100 -388.61594 -388.61594 3.2245683e-09 3.332605e-09 2.6128918e-09 3.7282082e-09 -388.61594 0 Loop time of 0.703874 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.614877855 -388.615936799 -388.615936799 Force two-norm initial, final = 0.325971 8.90498e-12 Force max component initial, final = 0.254994 4.51893e-12 Final line search alpha, max atom move = 1 4.51893e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58597 | 0.58597 | 0.58597 | 0.0 | 83.25 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 3.24 Comm | 0.02322 | 0.02322 | 0.02322 | 0.0 | 3.30 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.12 Other | | 0.07094 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711100 -388.62449 -388.62449 -167.82035 -261.43685 -35.342517 -206.68169 -388.62449 0 711200 -388.62667 -388.62667 6.1636157 6.6168394 4.0930922 7.7809157 -388.62667 0 711300 -388.62668 -388.62668 -0.021174459 0.054742173 -0.067353571 -0.050911979 -388.62668 0 711400 -388.62668 -388.62668 5.1996421e-05 -0.0007022932 0.00084355893 1.4723535e-05 -388.62668 0 711500 -388.62668 -388.62668 -0.00021240433 -0.00026181653 -0.00017435913 -0.00020103734 -388.62668 0 711600 -388.62668 -388.62668 -8.9114636e-07 -9.2713958e-07 -9.1146725e-07 -8.3483226e-07 -388.62668 0 711700 -388.62668 -388.62668 -4.9828899e-09 -5.0975913e-09 -6.7542587e-09 -3.0968195e-09 -388.62668 0 711800 -388.62668 -388.62668 -4.0398518e-09 -4.8366345e-09 -6.1358451e-09 -1.1470759e-09 -388.62668 0 711872 -388.62668 -388.62668 1.5366948e-09 -3.657263e-10 9.8501899e-10 3.9907918e-09 -388.62668 0 Loop time of 0.736196 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624494092 -388.626676788 -388.626676788 Force two-norm initial, final = 0.414757 7.79359e-12 Force max component initial, final = 0.316737 4.83459e-12 Final line search alpha, max atom move = 1 4.83459e-12 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60647 | 0.60647 | 0.60647 | 0.0 | 82.38 Neigh | 0.031957 | 0.031957 | 0.031957 | 0.0 | 4.34 Comm | 0.024359 | 0.024359 | 0.024359 | 0.0 | 3.31 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.12 Other | | 0.0724 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711872 -388.64348 -388.64348 -180.74189 -231.99072 -54.27873 -255.95622 -388.64348 0 711900 -388.64652 -388.64652 -38.601708 -40.141347 -84.500131 8.8363539 -388.64652 0 712000 -388.64754 -388.64754 58.202097 65.416731 61.942124 47.247437 -388.64754 0 712100 -388.64781 -388.64781 8.7844817 15.613096 14.134005 -3.3936565 -388.64781 0 712200 -388.64784 -388.64784 7.1449374 10.037743 10.991002 0.40606696 -388.64784 0 712300 -388.64784 -388.64784 0.78830388 0.60812477 0.91154982 0.84523706 -388.64784 0 712400 -388.64785 -388.64785 0.18499237 -0.10514279 0.21303785 0.44708205 -388.64785 0 712500 -388.64785 -388.64785 0.016592535 -0.14963108 0.059375087 0.1400336 -388.64785 0 712600 -388.64785 -388.64785 -0.0093475949 0.0041601883 -0.05337203 0.021169057 -388.64785 0 712700 -388.64785 -388.64785 0.0015000651 -0.0011315928 0.0017509683 0.0038808198 -388.64785 0 712800 -388.64785 -388.64785 -6.6902545e-06 -4.9106321e-06 -4.8834598e-06 -1.0276672e-05 -388.64785 0 712900 -388.64785 -388.64785 5.6103805e-07 1.0444278e-06 -1.4442357e-06 2.082922e-06 -388.64785 0 713000 -388.64785 -388.64785 5.0226625e-07 4.73376e-08 7.4161323e-07 7.1784791e-07 -388.64785 0 713100 -388.64785 -388.64785 -2.8449091e-09 -6.7644103e-09 -1.5487192e-09 -2.2159798e-10 -388.64785 0 713123 -388.64785 -388.64785 2.4333806e-10 -2.6125243e-09 3.4737477e-09 -1.3120918e-10 -388.64785 0 Loop time of 1.41545 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643483385 -388.64784558 -388.64784558 Force two-norm initial, final = 0.44087 5.51171e-12 Force max component initial, final = 0.309889 4.20171e-12 Final line search alpha, max atom move = 1 4.20171e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 71.01 Neigh | 0.23403 | 0.23403 | 0.23403 | 0.0 | 16.53 Comm | 0.052648 | 0.052648 | 0.052648 | 0.0 | 3.72 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.02 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.10 Other | | 0.122 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 470 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713123 -388.67991 -388.67991 -198.89653 -184.02085 -68.887366 -343.78138 -388.67991 0 713200 -388.68602 -388.68602 84.979867 89.227574 105.50997 60.20206 -388.68602 0 713300 -388.68665 -388.68665 -16.334338 0.020256985 -7.1357642 -41.887506 -388.68665 0 713400 -388.68669 -388.68669 -6.9378979 -3.7182181 -4.1300453 -12.96543 -388.68669 0 713500 -388.6867 -388.6867 -2.252245 -2.2569365 -2.1659529 -2.3338455 -388.6867 0 713600 -388.6867 -388.6867 -0.49720087 0.25566424 -1.3226027 -0.42466416 -388.6867 0 713700 -388.6867 -388.6867 -0.70470389 -1.282162 -0.068588417 -0.7633613 -388.6867 0 713800 -388.6867 -388.6867 -0.87148831 -0.20562438 -1.4565392 -0.9523013 -388.6867 0 713900 -388.68671 -388.68671 -0.6659528 -1.0836437 -0.58526379 -0.32895092 -388.68671 0 714000 -388.68671 -388.68671 -0.064882479 -0.073482588 -0.066368985 -0.054795865 -388.68671 0 714100 -388.68671 -388.68671 -5.3857721e-05 -3.4262259e-05 0.0002820135 -0.0004093244 -388.68671 0 714200 -388.68671 -388.68671 3.6320178e-07 3.7774434e-07 3.5744051e-07 3.544205e-07 -388.68671 0 714290 -388.68671 -388.68671 -1.3781682e-08 -1.5683177e-08 -1.1844658e-08 -1.3817212e-08 -388.68671 0 Loop time of 1.30589 on 1 procs for 1167 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 = -388.679909208 -388.686705266 -388.686705266 Force two-norm initial, final = 0.503082 3.08932e-11 Force max component initial, final = 0.415845 1.89509e-11 Final line search alpha, max atom move = 1 1.89509e-11 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93201 | 0.93201 | 0.93201 | 0.0 | 71.37 Neigh | 0.2111 | 0.2111 | 0.2111 | 0.0 | 16.17 Comm | 0.048224 | 0.048224 | 0.048224 | 0.0 | 3.69 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.11 Other | | 0.1129 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 427 Dangerous builds = 330 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714290 -388.74059 -388.74059 -257.80796 -164.31133 -75.220666 -533.89189 -388.74059 0 714300 -388.74595 -388.74595 66.5268 25.513126 51.922867 122.14441 -388.74595 0 714400 -388.74976 -388.74976 16.336995 19.933087 -7.2854277 36.363327 -388.74976 0 714500 -388.74986 -388.74986 -9.128562 -4.9513839 -8.4684826 -13.965819 -388.74986 0 714600 -388.74987 -388.74987 0.6568166 2.4206238 3.2313629 -3.6815369 -388.74987 0 714700 -388.74988 -388.74988 0.10751801 -0.12075742 0.16791846 0.27539299 -388.74988 0 714800 -388.74988 -388.74988 0.20535124 0.24902752 0.17948296 0.18754323 -388.74988 0 714900 -388.74988 -388.74988 0.0014845185 0.0091043837 -0.0033087721 -0.0013420563 -388.74988 0 715000 -388.74988 -388.74988 0.0018266237 0.0021536154 0.0022123823 0.0011138735 -388.74988 0 715100 -388.74988 -388.74988 4.6949331e-07 4.2627622e-07 4.1380389e-07 5.6839983e-07 -388.74988 0 715138 -388.74988 -388.74988 4.1415879e-09 1.0235097e-07 -2.3753168e-08 -6.6173036e-08 -388.74988 0 Loop time of 0.934981 on 1 procs for 848 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.740586284 -388.749876787 -388.749876787 Force two-norm initial, final = 0.707869 3.35571e-10 Force max component initial, final = 0.645122 1.23537e-10 Final line search alpha, max atom move = 1 1.23537e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67573 | 0.67573 | 0.67573 | 0.0 | 72.27 Neigh | 0.14294 | 0.14294 | 0.14294 | 0.0 | 15.29 Comm | 0.034197 | 0.034197 | 0.034197 | 0.0 | 3.66 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.10 Other | | 0.08099 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 295 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715138 -388.82845 -388.82845 -256.03848 -68.578298 -46.909858 -652.62728 -388.82845 0 715200 -388.83618 -388.83618 -47.675169 -2.0150279 -6.6199648 -134.39051 -388.83618 0 715300 -388.83709 -388.83709 -1.547368 -2.6535623 -2.8413862 0.85284448 -388.83709 0 715400 -388.83713 -388.83713 -1.3220258 -1.5014844 -1.3449517 -1.1196414 -388.83713 0 715500 -388.83713 -388.83713 -0.59543233 -1.4168716 0.76461404 -1.1340394 -388.83713 0 715600 -388.83713 -388.83713 -0.036507699 -0.04836521 0.0062705878 -0.067428474 -388.83713 0 715700 -388.83713 -388.83713 -0.027837578 -0.043284583 -0.024181576 -0.016046574 -388.83713 0 715800 -388.83713 -388.83713 -0.0070151726 -0.0049504626 -0.01171341 -0.0043816449 -388.83713 0 715900 -388.83713 -388.83713 6.2826582e-06 1.6159747e-06 4.0884475e-06 1.3143552e-05 -388.83713 0 716000 -388.83713 -388.83713 -1.3750325e-08 -1.1575465e-08 -1.4374232e-08 -1.5301277e-08 -388.83713 0 716054 -388.83713 -388.83713 -2.8324733e-09 -4.9904357e-09 3.3893867e-09 -6.8963709e-09 -388.83713 0 Loop time of 0.988478 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828450782 -388.837134363 -388.837134363 Force two-norm initial, final = 0.824336 1.33349e-11 Force max component initial, final = 0.787758 8.32641e-12 Final line search alpha, max atom move = 1 8.32641e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74165 | 0.74165 | 0.74165 | 0.0 | 75.03 Neigh | 0.12036 | 0.12036 | 0.12036 | 0.0 | 12.18 Comm | 0.035216 | 0.035216 | 0.035216 | 0.0 | 3.56 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.11 Other | | 0.08992 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 241 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 : 716054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716054 -388.93354 -388.93354 -241.67083 -19.207118 -25.66559 -680.13978 -388.93354 0 716100 -388.94097 -388.94097 13.60741 -9.1679893 -8.3039059 58.294125 -388.94097 0 716200 -388.94132 -388.94132 -1.6447974 -2.9529342 -2.3749434 0.39348536 -388.94132 0 716300 -388.94133 -388.94133 2.3743488 3.4450921 2.2890562 1.3888982 -388.94133 0 716400 -388.94133 -388.94133 -1.1411209 -1.6364053 -1.1318227 -0.65513466 -388.94133 0 716500 -388.94133 -388.94133 -0.031018311 -0.056157381 0.079033549 -0.1159311 -388.94133 0 716600 -388.94133 -388.94133 0.0077796439 0.03007511 -0.0048474089 -0.0018887689 -388.94133 0 716617 -388.94133 -388.94133 -0.00058680417 -0.001374104 0.00068463576 -0.0010709442 -388.94133 0 Loop time of 0.594075 on 1 procs for 563 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 = -388.933537793 -388.941332636 -388.941332636 Force two-norm initial, final = 0.854915 3.31749e-06 Force max component initial, final = 0.820316 1.6559e-06 Final line search alpha, max atom move = 1 1.6559e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46136 | 0.46136 | 0.46136 | 0.0 | 77.66 Neigh | 0.055227 | 0.055227 | 0.055227 | 0.0 | 9.30 Comm | 0.020547 | 0.020547 | 0.020547 | 0.0 | 3.46 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.11 Other | | 0.05613 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716617 -389.0479 -389.0479 -235.65877 -11.879769 -24.870779 -670.22577 -389.0479 0 716700 -389.05479 -389.05479 9.1984759 0.92521725 12.785695 13.884516 -389.05479 0 716800 -389.05509 -389.05509 -6.1025855 -13.433815 -0.87788658 -3.9960552 -389.05509 0 716900 -389.05519 -389.05519 -4.1638795 -1.8219476 -6.9134198 -3.7562711 -389.05519 0 717000 -389.05523 -389.05523 0.92156441 -0.35482124 0.81783217 2.3016823 -389.05523 0 717100 -389.05523 -389.05523 0.344008 0.77663425 0.53797924 -0.28258948 -389.05523 0 717200 -389.05523 -389.05523 0.78189518 0.78105777 0.92316763 0.64146016 -389.05523 0 717300 -389.05523 -389.05523 0.39426401 0.34357198 0.33905525 0.5001648 -389.05523 0 717400 -389.05523 -389.05523 0.025732162 0.030486499 -0.0079674812 0.054677469 -389.05523 0 717500 -389.05523 -389.05523 0.049742048 0.0919015 -0.0028183848 0.060143029 -389.05523 0 717575 -389.05523 -389.05523 0.016655097 0.032035904 -0.021158889 0.039088277 -389.05523 0 Loop time of 1.01803 on 1 procs for 958 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 = -389.047896356 -389.05522645 -389.05522645 Force two-norm initial, final = 0.84719 6.82408e-05 Force max component initial, final = 0.807884 4.71312e-05 Final line search alpha, max atom move = 1 4.71312e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.777 | 0.777 | 0.777 | 0.0 | 76.32 Neigh | 0.11181 | 0.11181 | 0.11181 | 0.0 | 10.98 Comm | 0.034525 | 0.034525 | 0.034525 | 0.0 | 3.39 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.11 Other | | 0.09342 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 717575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717575 -389.1652 -389.1652 -225.28968 -9.7380681 -31.150448 -634.98052 -389.1652 0 717600 -389.17122 -389.17122 -0.97106996 26.872944 -48.49447 18.708315 -389.17122 0 717700 -389.17172 -389.17172 -1.2232437 -3.3873661 -1.9022014 1.6198364 -389.17172 0 717800 -389.17173 -389.17173 -3.4042475 -2.8045038 -2.1739914 -5.2342475 -389.17173 0 717900 -389.17173 -389.17173 -1.4233762 -1.980453 -1.598677 -0.6909987 -389.17173 0 718000 -389.17173 -389.17173 -0.46576204 -0.3460783 -0.73817552 -0.31303231 -389.17173 0 718049 -389.17173 -389.17173 0.0029463222 -0.00058344282 0.0049816888 0.0044407207 -389.17173 0 Loop time of 0.484207 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.165199749 -389.171734061 -389.171734061 Force two-norm initial, final = 0.807844 1.20195e-05 Force max component initial, final = 0.765045 5.99986e-06 Final line search alpha, max atom move = 1 5.99986e-06 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37123 | 0.37123 | 0.37123 | 0.0 | 76.67 Neigh | 0.051851 | 0.051851 | 0.051851 | 0.0 | 10.71 Comm | 0.016377 | 0.016377 | 0.016377 | 0.0 | 3.38 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.11 Other | | 0.04412 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 108 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 : 718049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718049 -389.27625 -389.27625 -224.15003 -48.471519 -35.960868 -588.01771 -389.27625 0 718100 -389.28181 -389.28181 -52.69733 -42.88916 -78.673355 -36.529475 -389.28181 0 718200 -389.28196 -389.28196 0.28584571 -2.2829211 1.7175237 1.4229345 -389.28196 0 718300 -389.28196 -389.28196 -0.044651405 -0.042532208 -0.032510822 -0.058911184 -389.28196 0 718400 -389.28196 -389.28196 -0.0047494848 -0.0024451162 -0.0086140043 -0.0031893339 -389.28196 0 718500 -389.28196 -389.28196 -1.2489316e-05 -1.2275012e-05 4.8708184e-05 -7.390112e-05 -389.28196 0 718600 -389.28196 -389.28196 -3.1754075e-07 -3.8641515e-07 -2.4574725e-07 -3.2045984e-07 -389.28196 0 718700 -389.28196 -389.28196 -3.3133805e-09 -6.1932235e-09 -1.4298717e-09 -2.3170464e-09 -389.28196 0 718766 -389.28196 -389.28196 6.6655562e-09 6.7585958e-09 5.7209736e-09 7.5170992e-09 -389.28196 0 Loop time of 0.719989 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 = -389.276248305 -389.281959708 -389.281959708 Force two-norm initial, final = 0.75291 1.40091e-11 Force max component initial, final = 0.708206 9.05604e-12 Final line search alpha, max atom move = 1 9.05604e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56422 | 0.56422 | 0.56422 | 0.0 | 78.37 Neigh | 0.064327 | 0.064327 | 0.064327 | 0.0 | 8.93 Comm | 0.02384 | 0.02384 | 0.02384 | 0.0 | 3.31 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.11 Other | | 0.06667 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718766 -389.3749 -389.3749 -244.47279 -132.82471 -39.908406 -560.68525 -389.3749 0 718800 -389.37984 -389.37984 57.863934 57.468045 59.998052 56.125705 -389.37984 0 718900 -389.38007 -389.38007 -15.973882 -16.749069 -17.588496 -13.584082 -389.38007 0 719000 -389.3801 -389.3801 0.96887975 -0.075836341 -0.84183975 3.8243154 -389.3801 0 719100 -389.3801 -389.3801 -0.32147204 0.35221648 0.060547537 -1.3771801 -389.3801 0 719200 -389.3801 -389.3801 -0.00041942577 0.01871018 -0.0034473717 -0.016521086 -389.3801 0 719300 -389.3801 -389.3801 2.368684e-05 7.6238711e-05 4.2575697e-05 -4.7753886e-05 -389.3801 0 719400 -389.3801 -389.3801 6.4948294e-07 -2.3666375e-05 3.4657624e-05 -9.0428006e-06 -389.3801 0 719500 -389.3801 -389.3801 1.6475845e-08 8.9050166e-09 2.8529219e-08 1.1993301e-08 -389.3801 0 719600 -389.3801 -389.3801 -5.3527749e-09 -1.8509608e-09 -7.4558971e-09 -6.7514669e-09 -389.3801 0 719698 -389.3801 -389.3801 6.9845094e-09 1.4003655e-08 6.0871452e-09 8.6272829e-10 -389.3801 0 Loop time of 0.982825 on 1 procs for 932 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37489714 -389.380098318 -389.380098318 Force two-norm initial, final = 0.732804 1.91462e-11 Force max component initial, final = 0.675066 1.68521e-11 Final line search alpha, max atom move = 1 1.68521e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75111 | 0.75111 | 0.75111 | 0.0 | 76.42 Neigh | 0.10717 | 0.10717 | 0.10717 | 0.0 | 10.90 Comm | 0.033294 | 0.033294 | 0.033294 | 0.0 | 3.39 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.11 Other | | 0.08994 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 719698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719698 -389.45729 -389.45729 -214.12953 -164.06094 -12.759761 -465.56788 -389.45729 0 719700 -389.45751 -389.45751 -21.489835 -40.338341 -81.958368 57.827205 -389.45751 0 719800 -389.46096 -389.46096 0.18233208 -1.1349867 2.1673211 -0.4853382 -389.46096 0 719900 -389.46096 -389.46096 -0.042299874 0.059870048 0.17960022 -0.3663699 -389.46096 0 720000 -389.46096 -389.46096 -0.010886688 0.015607871 -0.043591726 -0.0046762083 -389.46096 0 720100 -389.46096 -389.46096 0.012952222 0.019077527 0.0025437719 0.017235368 -389.46096 0 720200 -389.46096 -389.46096 -0.00035356743 -0.00030242383 -0.00070769677 -5.0581701e-05 -389.46096 0 720300 -389.46096 -389.46096 5.4500918e-07 4.9319172e-07 4.4258986e-06 -3.2840628e-06 -389.46096 0 720366 -389.46096 -389.46096 -5.1092534e-08 -1.4640703e-07 -3.7586212e-08 3.0715635e-08 -389.46096 0 Loop time of 0.673621 on 1 procs for 668 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.457290572 -389.460957906 -389.460957906 Force two-norm initial, final = 0.625939 1.87432e-10 Force max component initial, final = 0.560349 1.76155e-10 Final line search alpha, max atom move = 1 1.76155e-10 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5585 | 0.5585 | 0.5585 | 0.0 | 82.91 Neigh | 0.024991 | 0.024991 | 0.024991 | 0.0 | 3.71 Comm | 0.021346 | 0.021346 | 0.021346 | 0.0 | 3.17 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.13 Other | | 0.06777 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720366 -389.51689 -389.51689 -139.21515 -167.67044 35.538794 -285.5138 -389.51689 0 720400 -389.5185 -389.5185 13.945658 13.23337 25.376407 3.2271956 -389.5185 0 720500 -389.51857 -389.51857 -6.2485937 -1.6978607 -5.4559819 -11.591938 -389.51857 0 720600 -389.51858 -389.51858 -1.3456112 -1.548919 -1.3873686 -1.1005461 -389.51858 0 720700 -389.51858 -389.51858 -0.17776169 -0.44738623 -0.5129968 0.42709795 -389.51858 0 720800 -389.51858 -389.51858 -0.1050644 -0.10785424 -0.11142072 -0.095918225 -389.51858 0 720900 -389.51858 -389.51858 0.049454088 0.077268717 -0.033982727 0.10507627 -389.51858 0 721000 -389.51858 -389.51858 -0.00088040011 -0.0025431981 0.0029204226 -0.0030184248 -389.51858 0 721100 -389.51858 -389.51858 0.012443033 0.012407486 0.013156716 0.011764896 -389.51858 0 721200 -389.51858 -389.51858 8.9024836e-07 3.1350739e-07 1.3853334e-06 9.7190428e-07 -389.51858 0 721300 -389.51858 -389.51858 -1.3097451e-08 8.4732471e-08 7.3222055e-08 -1.9724688e-07 -389.51858 0 721351 -389.51858 -389.51858 -4.4349586e-09 -1.0310867e-08 -3.7490238e-09 7.550155e-10 -389.51858 0 Loop time of 1.00876 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 = -389.51689313 -389.518577235 -389.518577235 Force two-norm initial, final = 0.423302 1.52244e-11 Force max component initial, final = 0.343541 1.24051e-11 Final line search alpha, max atom move = 1 1.24051e-11 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8133 | 0.8133 | 0.8133 | 0.0 | 80.62 Neigh | 0.062225 | 0.062225 | 0.062225 | 0.0 | 6.17 Comm | 0.032794 | 0.032794 | 0.032794 | 0.0 | 3.25 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.12 Other | | 0.09904 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 123 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 : 721351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721351 -389.55054 -389.55054 -48.752803 -129.85888 71.07276 -87.472287 -389.55054 0 721400 -389.55088 -389.55088 0.011282196 0.77775752 -0.19506061 -0.54885032 -389.55088 0 721500 -389.55088 -389.55088 -0.18702615 -0.63876901 0.10104869 -0.023358122 -389.55088 0 721600 -389.55088 -389.55088 0.041002972 -0.2043315 0.39077332 -0.063432899 -389.55088 0 721700 -389.55088 -389.55088 -0.0753255 0.26479552 0.034553357 -0.52532537 -389.55088 0 721800 -389.55088 -389.55088 -0.0050837098 -0.0059123293 -0.0046900587 -0.0046487414 -389.55088 0 721900 -389.55088 -389.55088 0.00010691892 -6.2007411e-05 0.00027975985 0.00010300432 -389.55088 0 722000 -389.55088 -389.55088 8.7879032e-06 7.89842e-06 9.528437e-06 8.9368526e-06 -389.55088 0 722100 -389.55088 -389.55088 -2.4652675e-08 -2.8448544e-08 -2.6338192e-08 -1.917129e-08 -389.55088 0 722126 -389.55088 -389.55088 1.1738428e-08 1.8329559e-09 9.3279002e-09 2.4054428e-08 -389.55088 0 Loop time of 0.740179 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.550536741 -389.550879034 -389.550879034 Force two-norm initial, final = 0.216462 3.64447e-11 Force max component initial, final = 0.156222 2.89382e-11 Final line search alpha, max atom move = 1 2.89382e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63335 | 0.63335 | 0.63335 | 0.0 | 85.57 Neigh | 0.0057945 | 0.0057945 | 0.0057945 | 0.0 | 0.78 Comm | 0.02266 | 0.02266 | 0.02266 | 0.0 | 3.06 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.12 Other | | 0.07729 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722126 -389.56019 -389.56019 39.210013 -60.671674 95.061236 83.240477 -389.56019 0 722200 -389.56023 -389.56023 -0.60283819 -1.8499393 0.39775056 -0.3563258 -389.56023 0 722300 -389.56024 -389.56024 -0.97122326 -1.5914131 -0.5758042 -0.74645253 -389.56024 0 722400 -389.56024 -389.56024 -0.43448963 -0.30731838 -0.60146576 -0.39468475 -389.56024 0 722500 -389.56024 -389.56024 0.078550922 0.073834175 0.089541932 0.072276658 -389.56024 0 722600 -389.56024 -389.56024 0.00054936742 0.0001928544 0.00065405384 0.00080119403 -389.56024 0 722700 -389.56024 -389.56024 6.4620056e-07 -1.5243017e-06 5.8988981e-06 -2.4359948e-06 -389.56024 0 722800 -389.56024 -389.56024 -8.7722299e-09 -7.9212842e-09 -9.1507364e-09 -9.2446691e-09 -389.56024 0 722900 -389.56024 -389.56024 5.9450992e-10 9.4983869e-10 3.9068165e-10 4.4300941e-10 -389.56024 0 722960 -389.56024 -389.56024 -3.8259842e-09 1.5426184e-09 -2.1128487e-09 -1.0907722e-08 -389.56024 0 Loop time of 0.790285 on 1 procs for 834 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 = -389.560188304 -389.560236808 -389.560236808 Force two-norm initial, final = 0.168962 1.37462e-11 Force max component initial, final = 0.114352 1.31208e-11 Final line search alpha, max atom move = 1 1.31208e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 85.70 Neigh | 0.0052996 | 0.0052996 | 0.0052996 | 0.0 | 0.67 Comm | 0.024333 | 0.024333 | 0.024333 | 0.0 | 3.08 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.12 Other | | 0.08229 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722960 -389.5485 -389.5485 92.382865 -11.5419 110.10415 178.58635 -389.5485 0 723000 -389.54884 -389.54884 0.10982501 -2.508748 0.98665003 1.851573 -389.54884 0 723100 -389.54885 -389.54885 1.3303328 1.035983 1.4235508 1.5314645 -389.54885 0 723200 -389.54885 -389.54885 0.018073974 0.015531021 -0.030278826 0.068969728 -389.54885 0 723300 -389.54885 -389.54885 0.016386512 0.0086779029 0.050360955 -0.009879323 -389.54885 0 723309 -389.54885 -389.54885 -0.0096163988 -0.051346116 -0.0096524712 0.032149391 -389.54885 0 Loop time of 0.343809 on 1 procs for 349 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.548500776 -389.548850548 -389.548850548 Force two-norm initial, final = 0.259416 7.48176e-05 Force max component initial, final = 0.214837 6.17829e-05 Final line search alpha, max atom move = 1 6.17829e-05 Iterations, force evaluations = 349 698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27871 | 0.27871 | 0.27871 | 0.0 | 81.07 Neigh | 0.019805 | 0.019805 | 0.019805 | 0.0 | 5.76 Comm | 0.011084 | 0.011084 | 0.011084 | 0.0 | 3.22 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.14 Other | | 0.03366 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723309 -389.51886 -389.51886 103.51399 -0.48582347 105.85521 205.17258 -389.51886 0 723400 -389.51949 -389.51949 -1.259695 -1.5709116 0.53664497 -2.7448185 -389.51949 0 723500 -389.51949 -389.51949 -0.14230687 -0.11018561 -0.15407119 -0.16266382 -389.51949 0 723600 -389.51949 -389.51949 -0.041687231 -0.021090749 -0.12710842 0.023137477 -389.51949 0 723700 -389.51949 -389.51949 0.022235141 0.012906166 0.019767246 0.034032012 -389.51949 0 723800 -389.51949 -389.51949 0.00022584042 0.00069015957 -1.7632351e-05 4.9940367e-06 -389.51949 0 723900 -389.51949 -389.51949 -4.2100427e-07 -5.3627391e-07 5.1823593e-07 -1.2449748e-06 -389.51949 0 724000 -389.51949 -389.51949 4.4609351e-07 -3.3426794e-07 4.5170124e-07 1.2208472e-06 -389.51949 0 724100 -389.51949 -389.51949 5.5006489e-10 -6.1886721e-09 5.1702906e-09 2.6685762e-09 -389.51949 0 724154 -389.51949 -389.51949 1.4786329e-09 3.2331234e-09 1.8864302e-10 1.0141321e-09 -389.51949 0 Loop time of 0.77591 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518859124 -389.519493711 -389.519493711 Force two-norm initial, final = 0.291553 8.30837e-12 Force max component initial, final = 0.246846 3.89064e-12 Final line search alpha, max atom move = 1 3.89064e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6616 | 0.6616 | 0.6616 | 0.0 | 85.27 Neigh | 0.0099249 | 0.0099249 | 0.0099249 | 0.0 | 1.28 Comm | 0.023876 | 0.023876 | 0.023876 | 0.0 | 3.08 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.12 Other | | 0.07942 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 724154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724154 -389.47677 -389.47677 64.067561 -54.332961 89.520179 157.01546 -389.47677 0 724200 -389.47737 -389.47737 -2.0841352 -2.3406929 -0.44963331 -3.4620794 -389.47737 0 724300 -389.47738 -389.47738 -0.30829345 -0.32455708 0.098144308 -0.69846757 -389.47738 0 724400 -389.47738 -389.47738 -0.38798595 -0.17888542 -0.85220754 -0.13286489 -389.47738 0 724500 -389.47738 -389.47738 -0.10321679 -0.19063213 0.045383013 -0.16440125 -389.47738 0 724600 -389.47738 -389.47738 0.0027060576 0.0024052976 0.0030775817 0.0026352935 -389.47738 0 724700 -389.47738 -389.47738 -6.2482076e-07 -2.9599213e-06 2.0994639e-06 -1.0140049e-06 -389.47738 0 724800 -389.47738 -389.47738 1.1968971e-08 -9.7114962e-08 3.1249848e-08 1.0177203e-07 -389.47738 0 724880 -389.47738 -389.47738 6.7819783e-10 -1.4949203e-08 -5.0824004e-10 1.7492037e-08 -389.47738 0 Loop time of 0.694176 on 1 procs for 726 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 = -389.476770201 -389.477378509 -389.477378509 Force two-norm initial, final = 0.245599 2.80312e-11 Force max component initial, final = 0.188929 2.10461e-11 Final line search alpha, max atom move = 1 2.10461e-11 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58322 | 0.58322 | 0.58322 | 0.0 | 84.02 Neigh | 0.017728 | 0.017728 | 0.017728 | 0.0 | 2.55 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 3.13 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.12 Other | | 0.07052 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 724880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724880 -389.4282 -389.4282 54.930346 -54.576046 73.399647 145.96744 -389.4282 0 724900 -389.42879 -389.42879 -4.430931 -5.8562259 -2.8488482 -4.5877188 -389.42879 0 725000 -389.42881 -389.42881 0.044946136 0.031736252 0.077606702 0.025495454 -389.42881 0 725100 -389.42881 -389.42881 0.057513049 0.056473519 0.051383729 0.064681899 -389.42881 0 725200 -389.42881 -389.42881 0.0082049852 0.0038868311 0.013917297 0.0068108278 -389.42881 0 725222 -389.42881 -389.42881 0.067651508 0.088575011 0.086192398 0.028187114 -389.42881 0 Loop time of 0.333493 on 1 procs for 342 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 = -389.428202322 -389.428810728 -389.428810728 Force two-norm initial, final = 0.2277 0.000155193 Force max component initial, final = 0.175647 0.000106602 Final line search alpha, max atom move = 1 0.000106602 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2737 | 0.2737 | 0.2737 | 0.0 | 82.07 Neigh | 0.015656 | 0.015656 | 0.015656 | 0.0 | 4.69 Comm | 0.010731 | 0.010731 | 0.010731 | 0.0 | 3.22 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.03 Modify | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.12 Other | | 0.03292 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725222 -389.38 -389.38 115.10603 56.253055 69.515427 219.54962 -389.38 0 725300 -389.38081 -389.38081 0.41861844 -0.23745103 1.2925566 0.20074981 -389.38081 0 725400 -389.38081 -389.38081 -0.069421028 -0.053648159 -0.19017397 0.035559042 -389.38081 0 725500 -389.38081 -389.38081 -0.094100732 -0.10078209 -0.075208153 -0.10631195 -389.38081 0 725600 -389.38081 -389.38081 0.00075954477 0.0029200503 0.0015084622 -0.0021498782 -389.38081 0 725700 -389.38081 -389.38081 0.00055483705 0.00049351268 0.00053281 0.00063818848 -389.38081 0 725800 -389.38081 -389.38081 1.4020361e-07 5.2777539e-08 2.1321943e-07 1.5461385e-07 -389.38081 0 725900 -389.38081 -389.38081 -7.1823875e-08 -1.1510124e-07 -9.6507866e-08 -3.8625216e-09 -389.38081 0 726000 -389.38081 -389.38081 -1.9904501e-09 -1.1559337e-09 -5.0059944e-09 1.9057785e-10 -389.38081 0 726002 -389.38081 -389.38081 -5.6668712e-09 -6.7044803e-09 -1.7462262e-09 -8.5499071e-09 -389.38081 0 Loop time of 0.741581 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380002883 -389.380810665 -389.380810665 Force two-norm initial, final = 0.301935 1.39732e-11 Force max component initial, final = 0.264206 1.02887e-11 Final line search alpha, max atom move = 1 1.02887e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62218 | 0.62218 | 0.62218 | 0.0 | 83.90 Neigh | 0.020238 | 0.020238 | 0.020238 | 0.0 | 2.73 Comm | 0.022924 | 0.022924 | 0.022924 | 0.0 | 3.09 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.12 Other | | 0.07514 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 726002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726002 -389.33851 -389.33851 188.26376 185.6224 68.314543 310.85434 -389.33851 0 726100 -389.33948 -389.33948 -0.27884558 -0.10469654 -0.57412592 -0.15771427 -389.33948 0 726200 -389.33948 -389.33948 0.19473798 0.21965768 0.30170663 0.062849627 -389.33948 0 726300 -389.33948 -389.33948 0.41589145 0.53104601 0.48316802 0.23346031 -389.33948 0 726400 -389.33948 -389.33948 0.21876106 0.20760342 0.23328767 0.2153921 -389.33948 0 726500 -389.33948 -389.33948 0.0074714592 0.0057354277 0.0073177112 0.0093612388 -389.33948 0 726573 -389.33948 -389.33948 -0.00018127089 -0.00014627305 -0.00021478637 -0.00018275324 -389.33948 0 Loop time of 0.550009 on 1 procs for 571 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338514014 -389.339477955 -389.339477955 Force two-norm initial, final = 0.452975 3.8358e-07 Force max component initial, final = 0.374138 2.58618e-07 Final line search alpha, max atom move = 1 2.58618e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45532 | 0.45532 | 0.45532 | 0.0 | 82.78 Neigh | 0.021385 | 0.021385 | 0.021385 | 0.0 | 3.89 Comm | 0.017433 | 0.017433 | 0.017433 | 0.0 | 3.17 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00068212 | 0.00068212 | 0.00068212 | 0.0 | 0.12 Other | | 0.05507 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 43 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726573 -389.3055 -389.3055 244.17847 277.85825 63.50054 391.17661 -389.3055 0 726600 -389.3065 -389.3065 -27.062756 -39.606768 -39.3766 -2.2049002 -389.3065 0 726700 -389.30663 -389.30663 -0.70747137 1.4571475 -1.1088358 -2.4707258 -389.30663 0 726800 -389.30663 -389.30663 -0.74905856 1.3636004 0.31839775 -3.9291739 -389.30663 0 726900 -389.30664 -389.30664 -1.3715116 -1.4419745 -0.54682167 -2.1257386 -389.30664 0 727000 -389.30664 -389.30664 0.13789447 0.081797043 0.18745422 0.14443215 -389.30664 0 727100 -389.30664 -389.30664 0.070535918 0.19588491 -0.16984344 0.18556628 -389.30664 0 727200 -389.30664 -389.30664 0.050481099 0.031137976 0.096911555 0.023393766 -389.30664 0 727300 -389.30664 -389.30664 -0.0010903888 -0.00092182549 -0.0013113864 -0.0010379545 -389.30664 0 727400 -389.30664 -389.30664 1.1647795e-05 -1.0014938e-06 2.5169826e-05 1.0775054e-05 -389.30664 0 727500 -389.30664 -389.30664 1.291339e-08 2.1640859e-09 -5.0284113e-08 8.6860197e-08 -389.30664 0 727551 -389.30664 -389.30664 -4.0279727e-09 -3.3343566e-09 -3.0552441e-09 -5.6943175e-09 -389.30664 0 Loop time of 0.923539 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30549976 -389.306637378 -389.306637378 Force two-norm initial, final = 0.588965 1.14099e-11 Force max component initial, final = 0.470926 6.85529e-12 Final line search alpha, max atom move = 1 6.85529e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76656 | 0.76656 | 0.76656 | 0.0 | 83.00 Neigh | 0.034206 | 0.034206 | 0.034206 | 0.0 | 3.70 Comm | 0.029194 | 0.029194 | 0.029194 | 0.0 | 3.16 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.13 Other | | 0.09217 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727551 -389.28096 -389.28096 239.04941 246.11671 49.998046 421.03348 -389.28096 0 727600 -389.28198 -389.28198 1.8391023 1.277187 -0.53794011 4.7780599 -389.28198 0 727700 -389.28204 -389.28204 0.77919476 0.59081764 0.44600579 1.3007609 -389.28204 0 727800 -389.28204 -389.28204 -2.1551886 -2.2215878 -2.7928974 -1.4510805 -389.28204 0 727900 -389.28204 -389.28204 0.064896433 0.060079618 0.073674301 0.06093538 -389.28204 0 728000 -389.28204 -389.28204 -0.00020316938 -0.00017336149 -0.00013647429 -0.00029967236 -389.28204 0 728100 -389.28204 -389.28204 3.352053e-08 5.0762617e-08 6.1699221e-07 -5.6719324e-07 -389.28204 0 728200 -389.28204 -389.28204 -2.0895078e-09 -9.1880196e-09 -3.6155955e-09 6.5350916e-09 -389.28204 0 728300 -389.28204 -389.28204 -7.4976864e-10 1.3559505e-10 -9.5401914e-10 -1.4308818e-09 -389.28204 0 728308 -389.28204 -389.28204 -9.5703682e-10 -1.0721864e-09 -7.2041636e-10 -1.0785076e-09 -389.28204 0 Loop time of 0.704529 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 = -389.280960533 -389.282037845 -389.282037845 Force two-norm initial, final = 0.594761 3.63669e-12 Force max component initial, final = 0.507028 1.29872e-12 Final line search alpha, max atom move = 1 1.29872e-12 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 82.37 Neigh | 0.032316 | 0.032316 | 0.032316 | 0.0 | 4.59 Comm | 0.022397 | 0.022397 | 0.022397 | 0.0 | 3.18 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.12 Other | | 0.06852 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 65 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 : 728308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728308 -389.26392 -389.26392 185.05205 119.91046 27.036817 408.20887 -389.26392 0 728400 -389.26478 -389.26478 11.557785 14.902162 14.890848 4.8803444 -389.26478 0 728500 -389.26479 -389.26479 1.5350166 1.5458741 1.1986068 1.860569 -389.26479 0 728600 -389.26479 -389.26479 -0.06503744 -0.070466093 -0.071585471 -0.053060756 -389.26479 0 728700 -389.26479 -389.26479 -0.0072315623 0.022474595 -0.0035065827 -0.0406627 -389.26479 0 728800 -389.26479 -389.26479 -7.3029486e-05 -0.0007039601 0.00032804999 0.00015682165 -389.26479 0 728900 -389.26479 -389.26479 -5.6019848e-07 9.4128758e-06 -8.8354768e-07 -1.0209924e-05 -389.26479 0 729000 -389.26479 -389.26479 -2.9309192e-08 -3.2301766e-09 -7.528377e-08 -9.41363e-09 -389.26479 0 729028 -389.26479 -389.26479 2.9113564e-09 1.2323931e-09 5.3314887e-09 2.1701875e-09 -389.26479 0 Loop time of 0.714288 on 1 procs for 720 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263923337 -389.264789574 -389.264789574 Force two-norm initial, final = 0.516286 9.63817e-12 Force max component initial, final = 0.491732 6.42516e-12 Final line search alpha, max atom move = 1 6.42516e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57974 | 0.57974 | 0.57974 | 0.0 | 81.16 Neigh | 0.037932 | 0.037932 | 0.037932 | 0.0 | 5.31 Comm | 0.024115 | 0.024115 | 0.024115 | 0.0 | 3.38 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.12 Other | | 0.07152 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729028 -389.25333 -389.25333 116.23265 -27.566933 5.4206457 370.84424 -389.25333 0 729100 -389.25398 -389.25398 -9.3888787 -10.009295 -10.566592 -7.5907494 -389.25398 0 729200 -389.254 -389.254 -0.43375988 0.15152082 -4.0222938 2.5694933 -389.254 0 729300 -389.25401 -389.25401 -3.6367579 -5.1632902 -3.5455521 -2.2014316 -389.25401 0 729400 -389.25401 -389.25401 0.27967715 0.38700841 0.24346391 0.20855914 -389.25401 0 729500 -389.25401 -389.25401 0.00011915054 -3.3559475e-05 0.00022807773 0.00016293336 -389.25401 0 729503 -389.25401 -389.25401 -0.00044814514 -0.0006598743 -0.00043814299 -0.00024641811 -389.25401 0 Loop time of 0.487049 on 1 procs for 475 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 = -389.253328005 -389.254007837 -389.254007837 Force two-norm initial, final = 0.450012 1.82087e-06 Force max component initial, final = 0.446827 7.95318e-07 Final line search alpha, max atom move = 1 7.95318e-07 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38551 | 0.38551 | 0.38551 | 0.0 | 79.15 Neigh | 0.036521 | 0.036521 | 0.036521 | 0.0 | 7.50 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 3.42 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.11 Other | | 0.04768 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729503 -389.24933 -389.24933 63.852198 -125.55624 -7.2693428 324.38218 -389.24933 0 729600 -389.24988 -389.24988 -0.46440397 -3.8383749 -1.0894222 3.5345852 -389.24988 0 729700 -389.24989 -389.24989 -2.0522163 -2.1201326 -2.4913087 -1.5452076 -389.24989 0 729800 -389.24989 -389.24989 1.0750201 2.4217455 1.2041579 -0.40084305 -389.24989 0 729900 -389.24989 -389.24989 -0.49785624 -0.48672353 -0.30407035 -0.70277484 -389.24989 0 730000 -389.24989 -389.24989 -0.13340113 -0.20619627 -0.10997084 -0.084036272 -389.24989 0 730100 -389.24989 -389.24989 -0.0010001287 -0.001232908 0.00013305696 -0.0019005352 -389.24989 0 730200 -389.24989 -389.24989 -0.00061431631 -0.00086327561 -0.0040600141 0.0030803408 -389.24989 0 730300 -389.24989 -389.24989 -5.7789043e-08 3.9600308e-07 -5.6486429e-07 -4.5059177e-09 -389.24989 0 730400 -389.24989 -389.24989 4.7422649e-09 6.0904816e-09 6.7381581e-09 1.398155e-09 -389.24989 0 730437 -389.24989 -389.24989 -1.5757589e-08 1.2862697e-08 -1.7075719e-08 -4.3059745e-08 -389.24989 0 Loop time of 0.873167 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 = -389.249334145 -389.249889757 -389.249889757 Force two-norm initial, final = 0.421095 5.9527e-11 Force max component initial, final = 0.390905 5.18718e-11 Final line search alpha, max atom move = 1 5.18718e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73055 | 0.73055 | 0.73055 | 0.0 | 83.67 Neigh | 0.02445 | 0.02445 | 0.02445 | 0.0 | 2.80 Comm | 0.028586 | 0.028586 | 0.028586 | 0.0 | 3.27 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.001018 | 0.001018 | 0.001018 | 0.0 | 0.12 Other | | 0.08839 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730437 -389.25285 -389.25285 39.281652 -135.73826 -6.133388 259.7166 -389.25285 0 730500 -389.25324 -389.25324 22.536737 27.988027 21.542142 18.080041 -389.25324 0 730600 -389.25324 -389.25324 0.83578279 0.84856549 0.67185889 0.986924 -389.25324 0 730700 -389.25324 -389.25324 0.18838498 0.13959931 0.11584603 0.30970959 -389.25324 0 730800 -389.25324 -389.25324 0.71028227 0.075544305 0.65893981 1.3963627 -389.25324 0 730900 -389.25324 -389.25324 -0.0026060865 0.0092057303 -0.0059398636 -0.011084126 -389.25324 0 731000 -389.25324 -389.25324 -0.00021789668 -0.00025737729 -0.00013565004 -0.00026066271 -389.25324 0 731100 -389.25324 -389.25324 -3.056528e-06 -2.7625625e-06 -3.3443933e-06 -3.0626284e-06 -389.25324 0 731200 -389.25324 -389.25324 1.8793909e-10 8.4672535e-09 5.8520069e-09 -1.3755443e-08 -389.25324 0 731300 -389.25324 -389.25324 3.5493974e-10 5.171017e-09 2.6026255e-09 -6.7088232e-09 -389.25324 0 731363 -389.25324 -389.25324 2.9293105e-09 1.2972957e-09 4.7373576e-09 2.7532781e-09 -389.25324 0 Loop time of 0.851353 on 1 procs for 926 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252845143 -389.253244138 -389.253244138 Force two-norm initial, final = 0.355632 8.25168e-12 Force max component initial, final = 0.313008 5.71013e-12 Final line search alpha, max atom move = 1 5.71013e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72073 | 0.72073 | 0.72073 | 0.0 | 84.66 Neigh | 0.014734 | 0.014734 | 0.014734 | 0.0 | 1.73 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 3.24 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.12 Other | | 0.08712 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731363 -389.2635 -389.2635 -3.7997799 -136.72607 -1.3667249 126.69346 -389.2635 0 731400 -389.26377 -389.26377 2.0488293 4.1306443 0.22131084 1.7945326 -389.26377 0 731500 -389.26378 -389.26378 0.60029343 0.75323346 0.59443655 0.45321029 -389.26378 0 731600 -389.26378 -389.26378 0.00058244172 0.0033655309 -0.0003928589 -0.0012253469 -389.26378 0 731700 -389.26378 -389.26378 0.00095248118 0.0007843189 0.00094003271 0.0011330919 -389.26378 0 731800 -389.26378 -389.26378 3.3503846e-06 1.0255523e-05 5.9341305e-06 -6.1384999e-06 -389.26378 0 731900 -389.26378 -389.26378 -8.6662375e-08 -6.6199497e-08 -1.0147382e-07 -9.2313806e-08 -389.26378 0 731970 -389.26378 -389.26378 -8.2134058e-10 -2.7700158e-09 -1.2118402e-09 1.5178343e-09 -389.26378 0 Loop time of 0.579792 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263498105 -389.263780686 -389.263780686 Force two-norm initial, final = 0.232164 1.73727e-11 Force max component initial, final = 0.164792 3.70324e-12 Final line search alpha, max atom move = 1 3.70324e-12 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48056 | 0.48056 | 0.48056 | 0.0 | 82.89 Neigh | 0.020688 | 0.020688 | 0.020688 | 0.0 | 3.57 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 3.28 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.12 Other | | 0.05865 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 731970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731970 -389.28076 -389.28076 -43.216085 -125.76777 -4.2330867 0.35259858 -389.28076 0 732000 -389.28119 -389.28119 -1.919661 -2.6443968 -1.77972 -1.334866 -389.28119 0 732100 -389.28119 -389.28119 0.086498592 0.068293469 -0.13891435 0.33011666 -389.28119 0 732200 -389.28119 -389.28119 0.012570499 0.0072142141 0.035714665 -0.0052173815 -389.28119 0 732300 -389.28119 -389.28119 0.0056470041 -0.0041807257 0.013226138 0.0078956003 -389.28119 0 732400 -389.28119 -389.28119 3.9512636e-05 4.9060933e-05 7.9155027e-05 -9.6780505e-06 -389.28119 0 732500 -389.28119 -389.28119 4.9393295e-09 4.2667348e-09 7.4290354e-09 3.1222182e-09 -389.28119 0 732562 -389.28119 -389.28119 1.9093072e-09 5.978283e-10 1.7673089e-09 3.3627844e-09 -389.28119 0 Loop time of 0.555309 on 1 procs for 592 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280760168 -389.281194928 -389.281194928 Force two-norm initial, final = 0.16906 1.03868e-11 Force max component initial, final = 0.151583 4.05258e-12 Final line search alpha, max atom move = 1 4.05258e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47132 | 0.47132 | 0.47132 | 0.0 | 84.87 Neigh | 0.0079303 | 0.0079303 | 0.0079303 | 0.0 | 1.43 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.22 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.12 Other | | 0.05732 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732562 -389.30216 -389.30216 -62.016481 -111.18535 -8.2918926 -66.572204 -389.30216 0 732600 -389.30262 -389.30262 -7.6037137 3.0211488 -19.938391 -5.8938989 -389.30262 0 732700 -389.30264 -389.30264 0.36139914 0.81913417 0.4231843 -0.15812105 -389.30264 0 732800 -389.30264 -389.30264 0.23850412 0.26493184 0.19763266 0.25294787 -389.30264 0 732900 -389.30264 -389.30264 0.0067860208 0.0087156724 -0.0096601694 0.021302559 -389.30264 0 733000 -389.30264 -389.30264 5.119899e-06 0.0001734587 -5.6971757e-05 -0.00010112725 -389.30264 0 733044 -389.30264 -389.30264 -2.5864417e-06 -2.5415081e-06 -2.7500051e-06 -2.467812e-06 -389.30264 0 Loop time of 0.445403 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302164087 -389.302640386 -389.302640386 Force two-norm initial, final = 0.171729 7.40863e-09 Force max component initial, final = 0.133995 3.3134e-09 Final line search alpha, max atom move = 1 3.3134e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36815 | 0.36815 | 0.36815 | 0.0 | 82.66 Neigh | 0.017282 | 0.017282 | 0.017282 | 0.0 | 3.88 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 3.33 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.04 Modify | 0.00055361 | 0.00055361 | 0.00055361 | 0.0 | 0.12 Other | | 0.04442 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733044 -389.32229 -389.32229 -68.521363 -99.776771 -11.972051 -93.815266 -389.32229 0 733100 -389.32267 -389.32267 -5.0029399 -5.8941107 3.6748691 -12.789578 -389.32267 0 733200 -389.32268 -389.32268 -0.15422346 -0.30433386 -0.39318181 0.2348453 -389.32268 0 733300 -389.32268 -389.32268 -0.31976502 -0.31997949 -0.11039982 -0.52891576 -389.32268 0 733400 -389.32268 -389.32268 -0.0077126762 0.01664807 -0.044358596 0.0045724978 -389.32268 0 733500 -389.32268 -389.32268 -2.7917345e-05 -5.0392052e-05 2.9958108e-05 -6.3318092e-05 -389.32268 0 733600 -389.32268 -389.32268 -2.8676063e-07 3.7930337e-06 -1.8229696e-05 1.3576381e-05 -389.32268 0 733700 -389.32268 -389.32268 3.0968447e-07 2.9762598e-07 5.879609e-07 4.3466532e-08 -389.32268 0 733782 -389.32268 -389.32268 4.267423e-09 3.7273735e-10 5.0419965e-10 1.1925332e-08 -389.32268 0 Loop time of 0.688159 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322288904 -389.322676279 -389.322676279 Force two-norm initial, final = 0.175335 1.53182e-11 Force max component initial, final = 0.120229 1.43698e-11 Final line search alpha, max atom move = 1 1.43698e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58274 | 0.58274 | 0.58274 | 0.0 | 84.68 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 1.65 Comm | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.24 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.12 Other | | 0.07082 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733782 -389.33651 -389.33651 -34.915766 -14.94177 -24.078319 -65.727211 -389.33651 0 733800 -389.33662 -389.33662 -5.3416155 -6.8040497 -5.3611802 -3.8596168 -389.33662 0 733900 -389.33664 -389.33664 0.26221256 -0.19635566 0.19750497 0.78548839 -389.33664 0 734000 -389.33664 -389.33664 1.0451211 0.91316747 1.3808062 0.84138964 -389.33664 0 734100 -389.33664 -389.33664 -0.39665968 -0.39518652 -0.51832452 -0.27646799 -389.33664 0 734200 -389.33664 -389.33664 0.07367684 0.070435177 0.081873539 0.068721805 -389.33664 0 734300 -389.33664 -389.33664 -0.00050755276 -0.00065058817 -0.00071608632 -0.0001559838 -389.33664 0 734400 -389.33664 -389.33664 0.00013539947 0.000244114 0.00014924804 1.2836386e-05 -389.33664 0 734500 -389.33664 -389.33664 -1.9630963e-06 -3.3741225e-05 -2.1219595e-05 4.9071531e-05 -389.33664 0 734600 -389.33664 -389.33664 4.1455383e-10 3.121125e-08 1.5195729e-10 -3.0119546e-08 -389.33664 0 734700 -389.33664 -389.33664 -2.9177179e-09 -2.9503313e-09 -3.2256279e-09 -2.5771944e-09 -389.33664 0 734718 -389.33664 -389.33664 -1.2306036e-09 6.3355138e-11 -1.145261e-09 -2.6099048e-09 -389.33664 0 Loop time of 0.864713 on 1 procs for 936 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336512898 -389.336639881 -389.336639881 Force two-norm initial, final = 0.0914227 5.1258e-12 Force max component initial, final = 0.079188 3.14451e-12 Final line search alpha, max atom move = 1 3.14451e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73164 | 0.73164 | 0.73164 | 0.0 | 84.61 Neigh | 0.011908 | 0.011908 | 0.011908 | 0.0 | 1.38 Comm | 0.02738 | 0.02738 | 0.02738 | 0.0 | 3.17 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.13 Other | | 0.09239 | | | 10.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734718 -389.34104 -389.34104 7.834981 69.737968 -30.263977 -15.969048 -389.34104 0 734800 -389.34104 -389.34104 0.086890977 -0.16400539 0.2600211 0.16465722 -389.34104 0 734834 -389.34104 -389.34104 0.028694871 0.029433945 0.044552683 0.012097985 -389.34104 0 Loop time of 0.092936 on 1 procs for 116 steps with 116 atoms 103.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341035025 -389.341042608 -389.341042608 Force two-norm initial, final = 0.0936291 6.77944e-05 Force max component initial, final = 0.0840128 5.36759e-05 Final line search alpha, max atom move = 1 5.36759e-05 Iterations, force evaluations = 116 232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079845 | 0.079845 | 0.079845 | 0.0 | 85.91 Neigh | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.99 Comm | 0.0028436 | 0.0028436 | 0.0028436 | 0.0 | 3.06 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.14 Other | | 0.009181 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734834 -389.33301 -389.33301 45.285028 131.13622 -28.67982 33.398681 -389.33301 0 734900 -389.33315 -389.33315 -1.1919881 -0.066518929 -2.738279 -0.77116623 -389.33315 0 735000 -389.33315 -389.33315 -0.57677575 -0.93153834 0.038673739 -0.83746265 -389.33315 0 735100 -389.33315 -389.33315 -1.0924788 -1.0245402 -1.1760896 -1.0768065 -389.33315 0 735200 -389.33315 -389.33315 1.7008047 0.87244898 1.4255144 2.8044508 -389.33315 0 735300 -389.33315 -389.33315 0.00032582838 -0.0010480728 0.0012305917 0.00079496622 -389.33315 0 735400 -389.33315 -389.33315 1.0311001e-05 4.1341815e-05 -4.3965789e-05 3.3556977e-05 -389.33315 0 735500 -389.33315 -389.33315 4.8837708e-08 1.9496526e-07 -1.7199221e-07 1.2354007e-07 -389.33315 0 735600 -389.33315 -389.33315 2.3261426e-08 2.1769477e-08 2.270942e-08 2.530538e-08 -389.33315 0 735700 -389.33315 -389.33315 -1.9236939e-09 -7.9566893e-09 3.2443493e-10 1.8611727e-09 -389.33315 0 735760 -389.33315 -389.33315 -2.3528213e-08 -1.9348705e-08 -2.3379311e-08 -2.7856622e-08 -389.33315 0 Loop time of 0.841589 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 = -389.333007981 -389.333149665 -389.333149665 Force two-norm initial, final = 0.170714 4.97431e-11 Force max component initial, final = 0.15798 3.35605e-11 Final line search alpha, max atom move = 1 3.35605e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72483 | 0.72483 | 0.72483 | 0.0 | 86.13 Neigh | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.09 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 3.08 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.12 Other | | 0.08893 | | | 10.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735760 -389.31011 -389.31011 72.967074 162.10852 -11.043083 67.835782 -389.31011 0 735800 -389.3106 -389.3106 0.19403331 -1.0683733 -3.3579819 5.0084551 -389.3106 0 735900 -389.31061 -389.31061 0.47020976 -0.1385781 2.6311627 -1.0819553 -389.31061 0 736000 -389.31061 -389.31061 0.18164088 -0.039957403 0.011947913 0.57293214 -389.31061 0 736100 -389.31061 -389.31061 -0.19167579 -0.17644828 -0.16666371 -0.23191537 -389.31061 0 736200 -389.31061 -389.31061 -0.00037053888 -0.00021327818 -0.00073960751 -0.00015873093 -389.31061 0 736300 -389.31061 -389.31061 -1.4290356e-07 -1.4934627e-07 -6.4396716e-07 3.6460277e-07 -389.31061 0 736400 -389.31061 -389.31061 1.1297321e-07 1.0014301e-07 1.6317903e-07 7.55976e-08 -389.31061 0 736497 -389.31061 -389.31061 4.9169371e-09 5.4776033e-09 5.1143016e-09 4.1589064e-09 -389.31061 0 Loop time of 0.677405 on 1 procs for 737 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310107054 -389.310613739 -389.310613739 Force two-norm initial, final = 0.22442 1.08593e-11 Force max component initial, final = 0.19531 6.59956e-12 Final line search alpha, max atom move = 1 6.59956e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5733 | 0.5733 | 0.5733 | 0.0 | 84.63 Neigh | 0.011542 | 0.011542 | 0.011542 | 0.0 | 1.70 Comm | 0.021266 | 0.021266 | 0.021266 | 0.0 | 3.14 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.12 Other | | 0.07031 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736497 -389.27039 -389.27039 98.28062 157.90573 15.994024 120.9421 -389.27039 0 736500 -389.27094 -389.27094 485.665 536.33013 358.55429 562.11058 -389.27094 0 736600 -389.27164 -389.27164 -3.8325639 -4.6287339 -0.87400894 -5.9949489 -389.27164 0 736700 -389.27164 -389.27164 0.96295208 0.68334105 1.4729124 0.73260278 -389.27164 0 736800 -389.27164 -389.27164 -0.31590563 -0.58365542 -0.062112172 -0.30194929 -389.27164 0 736900 -389.27164 -389.27164 -0.00018547033 -0.0025350836 0.0017146037 0.00026406895 -389.27164 0 736914 -389.27164 -389.27164 -0.00035419524 -0.00045536804 -0.0021024386 0.0014952209 -389.27164 0 Loop time of 0.383113 on 1 procs for 417 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 = -389.270393638 -389.271644682 -389.271644682 Force two-norm initial, final = 0.269982 4.56175e-06 Force max component initial, final = 0.190274 2.5339e-06 Final line search alpha, max atom move = 1 2.5339e-06 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31068 | 0.31068 | 0.31068 | 0.0 | 81.09 Neigh | 0.021941 | 0.021941 | 0.021941 | 0.0 | 5.73 Comm | 0.012509 | 0.012509 | 0.012509 | 0.0 | 3.27 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.11 Other | | 0.03745 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736914 -389.21309 -389.21309 98.438726 111.96636 33.813074 149.53675 -389.21309 0 737000 -389.2151 -389.2151 -0.8592781 6.7057334 1.1385521 -10.42212 -389.2151 0 737100 -389.21512 -389.21512 0.15184904 -0.98922115 -0.88993231 2.3347006 -389.21512 0 737200 -389.21512 -389.21512 -0.3017738 -0.38898313 -0.34145326 -0.17488501 -389.21512 0 737300 -389.21512 -389.21512 0.0031472562 0.0021917529 0.0022179951 0.0050320205 -389.21512 0 737400 -389.21512 -389.21512 4.6753296e-05 5.6877185e-05 4.1553089e-05 4.1829615e-05 -389.21512 0 737500 -389.21512 -389.21512 1.3544427e-07 1.5543653e-07 1.2694271e-07 1.2395359e-07 -389.21512 0 737600 -389.21512 -389.21512 -8.6822356e-09 -8.8742901e-09 -6.6597502e-09 -1.0512667e-08 -389.21512 0 737666 -389.21512 -389.21512 -7.7469467e-09 9.6559739e-09 -1.6023014e-08 -1.68738e-08 -389.21512 0 Loop time of 0.715873 on 1 procs for 752 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213089553 -389.215116284 -389.215116284 Force two-norm initial, final = 0.282176 3.06829e-11 Force max component initial, final = 0.180222 2.03375e-11 Final line search alpha, max atom move = 1 2.03375e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58993 | 0.58993 | 0.58993 | 0.0 | 82.41 Neigh | 0.029354 | 0.029354 | 0.029354 | 0.0 | 4.10 Comm | 0.023105 | 0.023105 | 0.023105 | 0.0 | 3.23 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.12 Other | | 0.07247 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737666 -389.13849 -389.13849 74.08887 19.414631 34.159819 168.69216 -389.13849 0 737700 -389.14109 -389.14109 -1.866049 -8.5172485 -2.0786983 4.9977999 -389.14109 0 737800 -389.14113 -389.14113 -4.3382181 -3.0459249 -4.7821188 -5.1866107 -389.14113 0 737900 -389.14113 -389.14113 -0.52803532 -0.49028228 -0.59641077 -0.49741291 -389.14113 0 738000 -389.14113 -389.14113 0.011070168 0.011966336 0.010791373 0.010452794 -389.14113 0 738100 -389.14113 -389.14113 -1.6658542e-08 -1.2924576e-06 -2.220142e-06 3.4626239e-06 -389.14113 0 738114 -389.14113 -389.14113 9.3916996e-08 -5.2873664e-05 4.1411839e-05 1.1743577e-05 -389.14113 0 Loop time of 0.438238 on 1 procs for 448 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.138488285 -389.141129293 -389.141129293 Force two-norm initial, final = 0.284547 8.25554e-08 Force max component initial, final = 0.203343 6.37513e-08 Final line search alpha, max atom move = 1 6.37513e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35607 | 0.35607 | 0.35607 | 0.0 | 81.25 Neigh | 0.023229 | 0.023229 | 0.023229 | 0.0 | 5.30 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 3.28 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.13 Other | | 0.04393 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738114 -389.04948 -389.04948 66.855441 -55.319458 24.361505 231.52428 -389.04948 0 738200 -389.05288 -389.05288 0.50525675 1.2119256 -1.4172503 1.721095 -389.05288 0 738300 -389.05288 -389.05288 0.16279042 -0.24250773 0.17074585 0.56013314 -389.05288 0 738400 -389.05288 -389.05288 0.4353182 0.44959465 0.64269991 0.21366005 -389.05288 0 738500 -389.05288 -389.05288 0.12646255 0.12395039 0.11700187 0.13843539 -389.05288 0 738600 -389.05288 -389.05288 0.00016426122 2.4671486e-05 0.00033797162 0.00013014054 -389.05288 0 738700 -389.05288 -389.05288 2.5914904e-05 2.8553644e-06 4.0337231e-05 3.4552117e-05 -389.05288 0 738764 -389.05288 -389.05288 2.501047e-06 1.594583e-06 3.4957889e-06 2.4127691e-06 -389.05288 0 Loop time of 0.604432 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.049481972 -389.052881811 -389.052881811 Force two-norm initial, final = 0.360097 5.51047e-09 Force max component initial, final = 0.27912 4.21448e-09 Final line search alpha, max atom move = 1 4.21448e-09 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50008 | 0.50008 | 0.50008 | 0.0 | 82.74 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 3.86 Comm | 0.019443 | 0.019443 | 0.019443 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.12 Other | | 0.06067 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738764 -388.95363 -388.95363 99.726118 -53.797276 10.10652 342.86911 -388.95363 0 738800 -388.95782 -388.95782 -3.9274629 -10.968239 2.4876393 -3.3017895 -388.95782 0 738900 -388.95794 -388.95794 0.56869653 -3.0381624 1.1718127 3.5724393 -388.95794 0 739000 -388.95794 -388.95794 -0.12212316 -0.43980906 -0.39344285 0.46688244 -388.95794 0 739100 -388.95794 -388.95794 0.26309879 0.48505252 -0.28916401 0.59340786 -388.95794 0 739200 -388.95794 -388.95794 -0.0015169697 -0.0050042609 -0.002596906 0.003050258 -388.95794 0 739300 -388.95794 -388.95794 0.022032313 0.018962722 0.038869544 0.0082646712 -388.95794 0 739400 -388.95794 -388.95794 -0.00039545363 -0.005017515 -0.006497485 0.010328639 -388.95794 0 739500 -388.95794 -388.95794 0.00078036073 0.0017814257 1.4091906e-05 0.00054556456 -388.95794 0 739600 -388.95794 -388.95794 5.2554322e-07 4.4545698e-07 4.8192557e-07 6.4924711e-07 -388.95794 0 739666 -388.95794 -388.95794 1.1243509e-08 5.1392307e-09 1.6441555e-08 1.2149743e-08 -388.95794 0 Loop time of 0.875411 on 1 procs for 902 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.953630167 -388.957942859 -388.957942859 Force two-norm initial, final = 0.478721 2.58006e-11 Force max component initial, final = 0.413422 1.98277e-11 Final line search alpha, max atom move = 1 1.98277e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72031 | 0.72031 | 0.72031 | 0.0 | 82.28 Neigh | 0.034691 | 0.034691 | 0.034691 | 0.0 | 3.96 Comm | 0.028626 | 0.028626 | 0.028626 | 0.0 | 3.27 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.12 Other | | 0.09056 | | | 10.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 71 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739666 -388.85893 -388.85893 122.57247 -41.535283 -10.839223 420.0919 -388.85893 0 739700 -388.86338 -388.86338 57.532959 34.308738 26.668736 111.6214 -388.86338 0 739800 -388.86367 -388.86367 1.7061637 2.1781052 2.1956461 0.74473981 -388.86367 0 739900 -388.86367 -388.86367 0.71750472 0.3997695 1.2739948 0.47874988 -388.86367 0 740000 -388.86367 -388.86367 0.71319599 0.5750553 0.97649054 0.58804214 -388.86367 0 740100 -388.86367 -388.86367 -0.043833543 -0.030238359 -0.04593584 -0.055326429 -388.86367 0 740200 -388.86367 -388.86367 -1.4902608e-06 3.2662406e-05 -5.6054408e-05 1.892122e-05 -388.86367 0 740280 -388.86367 -388.86367 -2.6216952e-08 -1.4072001e-07 -2.4534228e-08 8.6603386e-08 -388.86367 0 Loop time of 0.606459 on 1 procs for 614 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 = -388.858928976 -388.863671928 -388.863671928 Force two-norm initial, final = 0.557653 5.88684e-10 Force max component initial, final = 0.506665 1.69814e-10 Final line search alpha, max atom move = 1 1.69814e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48418 | 0.48418 | 0.48418 | 0.0 | 79.84 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 7.05 Comm | 0.019993 | 0.019993 | 0.019993 | 0.0 | 3.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.11 Other | | 0.05872 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740280 -388.84835 -388.84835 145.4599 41.141263 103.0326 292.20585 -388.84835 0 740300 -388.84908 -388.84908 116.76977 118.82701 116.47694 115.00537 -388.84908 0 740400 -388.84929 -388.84929 0.11448032 -0.40044535 1.1056194 -0.3617331 -388.84929 0 740500 -388.84929 -388.84929 -0.067089059 0.70017488 -0.57934752 -0.32209454 -388.84929 0 740600 -388.84929 -388.84929 -0.085152172 -0.11128896 -0.044798139 -0.09936942 -388.84929 0 740700 -388.84929 -388.84929 0.00052974215 -0.0040121937 0.0040722755 0.0015291447 -388.84929 0 740800 -388.84929 -388.84929 2.8122618e-07 5.1070894e-07 -5.1238753e-07 8.4535713e-07 -388.84929 0 740900 -388.84929 -388.84929 -6.1311615e-10 3.4098946e-09 2.6121994e-08 -3.1371237e-08 -388.84929 0 740948 -388.84929 -388.84929 -6.1382574e-10 1.0255016e-10 -7.8375375e-10 -1.1602736e-09 -388.84929 0 Loop time of 0.639229 on 1 procs for 668 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.848346167 -388.849294435 -388.849294435 Force two-norm initial, final = 0.384162 2.80475e-12 Force max component initial, final = 0.35255 1.39984e-12 Final line search alpha, max atom move = 1 1.39984e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52261 | 0.52261 | 0.52261 | 0.0 | 81.76 Neigh | 0.032129 | 0.032129 | 0.032129 | 0.0 | 5.03 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 3.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.12 Other | | 0.06314 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 62 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 : 740948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740948 -388.75963 -388.75963 177.35165 18.019856 31.166236 482.86886 -388.75963 0 741000 -388.76507 -388.76507 0.91256805 0.049257376 3.4934024 -0.80495559 -388.76507 0 741100 -388.76518 -388.76518 -0.59151113 -4.0796325 2.7929492 -0.48785013 -388.76518 0 741200 -388.76519 -388.76519 -0.076420105 0.03925994 -0.064157949 -0.20436231 -388.76519 0 741300 -388.76519 -388.76519 -0.0059513843 0.0051917095 0.0044743369 -0.027520199 -388.76519 0 741400 -388.76519 -388.76519 1.9031875e-06 0.00022754996 0.00015220463 -0.00037404503 -388.76519 0 741500 -388.76519 -388.76519 5.0379456e-08 4.1743798e-08 -5.282185e-07 6.3761307e-07 -388.76519 0 741600 -388.76519 -388.76519 -2.8598996e-09 -3.8974607e-09 -6.0004167e-09 1.3181786e-09 -388.76519 0 741655 -388.76519 -388.76519 5.3247828e-09 -8.6018667e-10 3.4179503e-09 1.3416585e-08 -388.76519 0 Loop time of 0.669723 on 1 procs for 707 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 = -388.759626663 -388.765188297 -388.765188297 Force two-norm initial, final = 0.625382 1.67914e-11 Force max component initial, final = 0.582756 1.61902e-11 Final line search alpha, max atom move = 1 1.61902e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5454 | 0.5454 | 0.5454 | 0.0 | 81.44 Neigh | 0.036188 | 0.036188 | 0.036188 | 0.0 | 5.40 Comm | 0.02169 | 0.02169 | 0.02169 | 0.0 | 3.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.12 Other | | 0.06553 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 70 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741655 -388.68929 -388.68929 202.7562 84.161048 40.39138 483.71617 -388.68929 0 741700 -388.69532 -388.69532 63.32234 52.464841 61.662751 75.839427 -388.69532 0 741800 -388.69562 -388.69562 1.9859319 -3.7864148 -3.8344169 13.578628 -388.69562 0 741900 -388.69563 -388.69563 0.029880209 0.043848697 0.050617891 -0.004825962 -388.69563 0 742000 -388.69563 -388.69563 0.11305716 0.22940536 -0.090186016 0.19995215 -388.69563 0 742100 -388.69563 -388.69563 2.7373142e-05 0.00018438628 -1.467754e-06 -0.0001007991 -388.69563 0 742200 -388.69563 -388.69563 -8.2393675e-07 -1.4411903e-07 -1.9107641e-07 -2.1366148e-06 -388.69563 0 742207 -388.69563 -388.69563 8.1128511e-06 9.7220618e-06 -2.2383417e-05 3.6999908e-05 -388.69563 0 Loop time of 0.616577 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 = -388.689292841 -388.695627976 -388.695627976 Force two-norm initial, final = 0.631762 5.69e-08 Force max component initial, final = 0.584087 4.46749e-08 Final line search alpha, max atom move = 1 4.46749e-08 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4416 | 0.4416 | 0.4416 | 0.0 | 71.62 Neigh | 0.097229 | 0.097229 | 0.097229 | 0.0 | 15.77 Comm | 0.022311 | 0.022311 | 0.022311 | 0.0 | 3.62 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.10 Other | | 0.05464 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 188 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 : 742207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742207 -388.63981 -388.63981 249.26391 205.30945 59.439195 483.04309 -388.63981 0 742300 -388.64736 -388.64736 65.401172 45.654168 89.561444 60.987904 -388.64736 0 742400 -388.64751 -388.64751 -1.2239717 -3.6513358 -0.15368406 0.1331047 -388.64751 0 742500 -388.64751 -388.64751 -0.25678521 -0.49793246 0.88853921 -1.1609624 -388.64751 0 742600 -388.64751 -388.64751 -0.025348656 -0.035667046 -0.00080374951 -0.039575173 -388.64751 0 742700 -388.64751 -388.64751 -0.010763873 -0.0087475238 -0.014315181 -0.0092289158 -388.64751 0 742800 -388.64751 -388.64751 -6.6761141e-06 -2.4556497e-07 -8.1178333e-06 -1.1664944e-05 -388.64751 0 742900 -388.64751 -388.64751 -6.7316532e-08 -3.2539527e-07 3.8309362e-08 8.5136309e-08 -388.64751 0 743000 -388.64751 -388.64751 2.5983752e-08 1.4662525e-08 3.0822663e-08 3.2466069e-08 -388.64751 0 743077 -388.64751 -388.64751 6.0942501e-11 1.8097187e-09 -2.3077589e-09 6.8086762e-10 -388.64751 0 Loop time of 0.851606 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63981448 -388.647512281 -388.647512281 Force two-norm initial, final = 0.668362 4.29087e-12 Force max component initial, final = 0.583697 2.79188e-12 Final line search alpha, max atom move = 1 2.79188e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69447 | 0.69447 | 0.69447 | 0.0 | 81.55 Neigh | 0.043835 | 0.043835 | 0.043835 | 0.0 | 5.15 Comm | 0.02747 | 0.02747 | 0.02747 | 0.0 | 3.23 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.12 Other | | 0.08465 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 743077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743077 -388.61522 -388.61522 262.47841 304.60126 71.348128 411.48585 -388.61522 0 743100 -388.62056 -388.62056 5.9679871 56.905927 -79.575124 40.573158 -388.62056 0 743200 -388.62205 -388.62205 11.283558 15.494033 16.188725 2.167917 -388.62205 0 743300 -388.62228 -388.62228 -11.241366 -6.4283278 -12.081605 -15.214166 -388.62228 0 743400 -388.62247 -388.62247 1.3054211 6.9286444 -3.1269107 0.11452969 -388.62247 0 743500 -388.62248 -388.62248 -0.031003881 -0.040321066 -0.025779154 -0.026911422 -388.62248 0 743600 -388.62248 -388.62248 -0.0032101442 -0.0038728847 0.00053753591 -0.0062950838 -388.62248 0 743700 -388.62248 -388.62248 -1.5929798e-05 -0.00012195427 3.8059897e-05 3.6104983e-05 -388.62248 0 743800 -388.62248 -388.62248 -2.6053415e-07 2.9325328e-06 7.4577348e-06 -1.117187e-05 -388.62248 0 743900 -388.62248 -388.62248 3.4582026e-09 1.0247303e-08 -1.1241247e-08 1.1368551e-08 -388.62248 0 744000 -388.62248 -388.62248 5.9327596e-09 2.7865015e-09 -7.4742516e-09 2.2486029e-08 -388.62248 0 Loop time of 0.959684 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615221927 -388.622477293 -388.622477293 Force two-norm initial, final = 0.646568 2.8975e-11 Force max component initial, final = 0.49775 2.72009e-11 Final line search alpha, max atom move = 1 2.72009e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7256 | 0.7256 | 0.7256 | 0.0 | 75.61 Neigh | 0.11112 | 0.11112 | 0.11112 | 0.0 | 11.58 Comm | 0.033044 | 0.033044 | 0.033044 | 0.0 | 3.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.11 Other | | 0.08866 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 219 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 : 744000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744000 -388.60947 -388.60947 218.97674 321.63561 55.699262 279.59533 -388.60947 0 744100 -388.61264 -388.61264 -0.11112853 -7.9492918 1.9183572 5.697549 -388.61264 0 744200 -388.61268 -388.61268 -0.5096582 1.5947241 -1.1237097 -1.9999891 -388.61268 0 744300 -388.61268 -388.61268 0.17464588 0.17149095 0.32915247 0.023294225 -388.61268 0 744400 -388.61268 -388.61268 0.061234477 -0.09211786 0.14732577 0.12849552 -388.61268 0 744500 -388.61268 -388.61268 4.3711194e-05 -0.00010689662 0.0008103659 -0.0005723357 -388.61268 0 744600 -388.61268 -388.61268 0.00030366512 0.00024712804 0.0004450269 0.00021884041 -388.61268 0 744700 -388.61268 -388.61268 6.0941767e-07 -1.8299836e-06 -4.0233177e-06 7.6815543e-06 -388.61268 0 744800 -388.61268 -388.61268 2.8008407e-08 5.6474108e-08 3.5931022e-08 -8.3799105e-09 -388.61268 0 744880 -388.61268 -388.61268 8.840074e-08 8.7216407e-08 6.8280035e-08 1.0970578e-07 -388.61268 0 Loop time of 0.859112 on 1 procs for 880 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6094732 -388.612678377 -388.612678377 Force two-norm initial, final = 0.531772 1.89374e-10 Force max component initial, final = 0.389507 1.32866e-10 Final line search alpha, max atom move = 1 1.32866e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69671 | 0.69671 | 0.69671 | 0.0 | 81.10 Neigh | 0.047198 | 0.047198 | 0.047198 | 0.0 | 5.49 Comm | 0.027909 | 0.027909 | 0.027909 | 0.0 | 3.25 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.02 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.13 Other | | 0.08602 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 95 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744880 -388.60836 -388.60836 153.90976 260.14192 32.173394 169.41396 -388.60836 0 744900 -388.60913 -388.60913 4.9939694 4.0791779 9.6287619 1.2739685 -388.60913 0 745000 -388.60954 -388.60954 0.040203096 0.19066943 -0.49032885 0.42026871 -388.60954 0 745100 -388.60954 -388.60954 -0.12945893 -0.021487619 -0.24630041 -0.12058877 -388.60954 0 745200 -388.60954 -388.60954 -0.033071797 -0.007050938 -0.051852104 -0.040312349 -388.60954 0 745300 -388.60954 -388.60954 0.23515269 0.21943368 0.15431236 0.33171205 -388.60954 0 745400 -388.60954 -388.60954 -0.00013604802 -0.00056539503 -0.0020417775 0.0021990285 -388.60954 0 745500 -388.60954 -388.60954 -4.2504924e-05 -4.2804207e-05 -4.9997147e-05 -3.4713417e-05 -388.60954 0 745600 -388.60954 -388.60954 3.458964e-06 3.2554989e-06 3.7354776e-06 3.3859156e-06 -388.60954 0 745669 -388.60954 -388.60954 -2.6471725e-07 -2.3585186e-07 -3.1339875e-07 -2.4490115e-07 -388.60954 0 Loop time of 0.724289 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 = -388.608362924 -388.60954357 -388.60954357 Force two-norm initial, final = 0.383483 5.76528e-10 Force max component initial, final = 0.315287 3.80088e-10 Final line search alpha, max atom move = 1 3.80088e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6128 | 0.6128 | 0.6128 | 0.0 | 84.61 Neigh | 0.013267 | 0.013267 | 0.013267 | 0.0 | 1.83 Comm | 0.022622 | 0.022622 | 0.022622 | 0.0 | 3.12 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.13 Other | | 0.0745 | | | 10.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 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 : 745669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745669 -388.60881 -388.60881 57.309344 112.09626 4.5447536 55.287019 -388.60881 0 745700 -388.60892 -388.60892 0.0098181665 1.0284363 -0.87053908 -0.12844275 -388.60892 0 745800 -388.60894 -388.60894 0.2901919 0.43080351 0.089972626 0.34979956 -388.60894 0 745900 -388.60894 -388.60894 0.10098984 0.28103125 -0.14857644 0.17051471 -388.60894 0 745953 -388.60894 -388.60894 -0.01004802 -0.0049277493 -0.015731794 -0.0094845181 -388.60894 0 Loop time of 0.275248 on 1 procs for 284 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 = -388.608809011 -388.608944598 -388.608944598 Force two-norm initial, final = 0.153107 2.38592e-05 Force max component initial, final = 0.135929 1.90813e-05 Final line search alpha, max atom move = 1 1.90813e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2285 | 0.2285 | 0.2285 | 0.0 | 83.02 Neigh | 0.008683 | 0.008683 | 0.008683 | 0.0 | 3.15 Comm | 0.0089762 | 0.0089762 | 0.0089762 | 0.0 | 3.26 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.13 Other | | 0.02867 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745953 -388.6092 -388.6092 -36.416827 -54.067777 -15.535438 -39.647265 -388.6092 0 746000 -388.60924 -388.60924 -0.79727437 0.5612674 -3.6957924 0.74270189 -388.60924 0 746100 -388.60926 -388.60926 -1.863959 -2.966951 -1.207807 -1.4171191 -388.60926 0 746200 -388.60926 -388.60926 -0.040199579 -0.16660479 0.033901095 0.012104956 -388.60926 0 746300 -388.60926 -388.60926 -0.033346017 -0.042127566 -0.075418841 0.017508356 -388.60926 0 746400 -388.60926 -388.60926 -7.1300617e-06 0.0012119117 -0.0017431181 0.00050981627 -388.60926 0 746500 -388.60926 -388.60926 -3.2595445e-05 -3.5535463e-05 -3.2273569e-05 -2.9977302e-05 -388.60926 0 746600 -388.60926 -388.60926 -7.3558358e-08 -4.3757999e-08 -7.853195e-08 -9.8385126e-08 -388.60926 0 746636 -388.60926 -388.60926 6.9161901e-09 9.1045397e-09 6.039229e-09 5.6048016e-09 -388.60926 0 Loop time of 0.640809 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609202399 -388.609256495 -388.609256495 Force two-norm initial, final = 0.0842855 1.7003e-11 Force max component initial, final = 0.0655748 1.10413e-11 Final line search alpha, max atom move = 1 1.10413e-11 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54213 | 0.54213 | 0.54213 | 0.0 | 84.60 Neigh | 0.011863 | 0.011863 | 0.011863 | 0.0 | 1.85 Comm | 0.020626 | 0.020626 | 0.020626 | 0.0 | 3.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.12 Other | | 0.06526 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 746636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746636 -388.61079 -388.61079 -133.5318 -213.13316 -41.045898 -146.41633 -388.61079 0 746700 -388.61157 -388.61157 -1.121817 -6.6342436 11.800161 -8.5313685 -388.61157 0 746800 -388.61168 -388.61168 -0.061359426 -0.73372361 1.7844294 -1.234784 -388.61168 0 746900 -388.61168 -388.61168 -0.13080249 -0.1410924 0.26481526 -0.51613033 -388.61168 0 747000 -388.61168 -388.61168 -0.023748647 -0.029910876 -0.01608042 -0.025254646 -388.61168 0 747100 -388.61168 -388.61168 0.00017985865 0.00018722803 0.00017742055 0.00017492736 -388.61168 0 747200 -388.61168 -388.61168 1.0843161e-06 5.0589353e-06 -1.1226675e-06 -6.8331932e-07 -388.61168 0 747300 -388.61168 -388.61168 3.3991137e-07 5.1847022e-07 1.8586648e-07 3.1539742e-07 -388.61168 0 747400 -388.61168 -388.61168 1.5157295e-09 5.4069447e-09 4.1610455e-09 -5.0208018e-09 -388.61168 0 747414 -388.61168 -388.61168 2.0271565e-09 3.1609864e-09 -1.7293132e-10 3.0934144e-09 -388.61168 0 Loop time of 0.747124 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610787456 -388.611682055 -388.611682055 Force two-norm initial, final = 0.321248 9.91343e-12 Force max component initial, final = 0.258462 3.83206e-12 Final line search alpha, max atom move = 1 3.83206e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61324 | 0.61324 | 0.61324 | 0.0 | 82.08 Neigh | 0.034034 | 0.034034 | 0.034034 | 0.0 | 4.56 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 3.32 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.07393 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747414 -388.61721 -388.61721 -183.64345 -274.89428 -66.211363 -209.82471 -388.61721 0 747500 -388.61937 -388.61937 4.3912016 3.0456677 5.4009488 4.7269883 -388.61937 0 747600 -388.61938 -388.61938 -1.6139104 -1.1262934 -2.2126699 -1.5027678 -388.61938 0 747700 -388.61939 -388.61939 -2.407231 -3.0191504 -2.7993718 -1.4031707 -388.61939 0 747800 -388.61939 -388.61939 0.1603029 2.1788484 -0.5177747 -1.180165 -388.61939 0 747900 -388.61939 -388.61939 0.21515053 0.4267614 0.014066586 0.2046236 -388.61939 0 748000 -388.61939 -388.61939 0.0013058721 0.028920425 -0.017866805 -0.007136003 -388.61939 0 748100 -388.61939 -388.61939 0.00066095396 0.0001103103 0.00078351227 0.0010890393 -388.61939 0 748200 -388.61939 -388.61939 5.9435039e-07 1.2897378e-06 1.598959e-06 -1.1056456e-06 -388.61939 0 748300 -388.61939 -388.61939 5.2666035e-08 8.119026e-08 2.8145556e-08 4.8662288e-08 -388.61939 0 748331 -388.61939 -388.61939 9.6966477e-10 -6.1841492e-09 3.6146404e-09 5.4785031e-09 -388.61939 0 Loop time of 0.870167 on 1 procs for 917 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 = -388.61720961 -388.619391258 -388.619391258 Force two-norm initial, final = 0.434634 2.63824e-11 Force max component initial, final = 0.333199 7.49198e-12 Final line search alpha, max atom move = 1 7.49198e-12 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72663 | 0.72663 | 0.72663 | 0.0 | 83.50 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 3.06 Comm | 0.028445 | 0.028445 | 0.028445 | 0.0 | 3.27 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00099444 | 0.00099444 | 0.00099444 | 0.0 | 0.11 Other | | 0.08732 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748331 -388.633 -388.633 -199.62035 -246.89607 -92.42102 -259.54398 -388.633 0 748400 -388.63683 -388.63683 3.9477862 16.745653 74.680162 -79.582457 -388.63683 0 748500 -388.63722 -388.63722 10.13611 18.555996 22.813198 -10.960863 -388.63722 0 748600 -388.63738 -388.63738 2.2701105 7.9177494 10.18187 -11.289288 -388.63738 0 748700 -388.6374 -388.6374 -0.7105168 -0.79445674 -0.70541297 -0.63168068 -388.6374 0 748800 -388.6374 -388.6374 -0.74515545 -0.36785947 -1.8009606 -0.066646276 -388.6374 0 748900 -388.6374 -388.6374 -0.10654758 -0.49244585 0.023428271 0.14937485 -388.6374 0 749000 -388.6374 -388.6374 -0.049822755 0.14047587 -0.093337836 -0.19660629 -388.6374 0 749100 -388.6374 -388.6374 -0.0010247479 0.010920879 -0.012355452 -0.0016396701 -388.6374 0 749200 -388.6374 -388.6374 -0.00017922417 0.00081178321 0.0001183726 -0.0014678283 -388.6374 0 749262 -388.6374 -388.6374 -1.5999225e-06 -7.5341812e-07 -2.6826024e-06 -1.363747e-06 -388.6374 0 Loop time of 1.09595 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.63300112 -388.637399452 -388.637399452 Force two-norm initial, final = 0.46426 9.05912e-09 Force max component initial, final = 0.314372 3.24608e-09 Final line search alpha, max atom move = 1 3.24608e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75167 | 0.75167 | 0.75167 | 0.0 | 68.59 Neigh | 0.20902 | 0.20902 | 0.20902 | 0.0 | 19.07 Comm | 0.041645 | 0.041645 | 0.041645 | 0.0 | 3.80 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.10 Other | | 0.09228 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 413 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749262 -388.66682 -388.66682 -216.74238 -188.73675 -103.70573 -357.78466 -388.66682 0 749300 -388.67292 -388.67292 -87.205175 -89.331439 -27.021235 -145.26285 -388.67292 0 749400 -388.67457 -388.67457 44.294101 55.084978 68.876719 8.920606 -388.67457 0 749500 -388.67483 -388.67483 -11.498629 0.83907234 -3.1804068 -32.154554 -388.67483 0 749600 -388.67487 -388.67487 -4.8695716 -1.0930008 -2.218824 -11.29689 -388.67487 0 749700 -388.67489 -388.67489 -0.10845244 -0.097152447 0.0057835827 -0.23398845 -388.67489 0 749800 -388.67489 -388.67489 -0.56380811 -0.66556532 -0.7682805 -0.25757851 -388.67489 0 749900 -388.67489 -388.67489 -0.10815097 0.16084796 -0.28662388 -0.198677 -388.67489 0 750000 -388.67489 -388.67489 -0.0067699115 -0.067535319 0.029348848 0.017876736 -388.67489 0 750100 -388.67489 -388.67489 -0.064732941 -0.080403167 -0.080510517 -0.033285138 -388.67489 0 750200 -388.67489 -388.67489 -0.0038362887 -0.004551391 -0.0038371601 -0.0031203148 -388.67489 0 750300 -388.67489 -388.67489 -0.0052183396 -0.0045241849 -0.0035053716 -0.0076254621 -388.67489 0 750400 -388.67489 -388.67489 -1.647071e-08 -1.54955e-06 2.1761727e-06 -6.7603486e-07 -388.67489 0 750500 -388.67489 -388.67489 -3.3526406e-09 -7.5258637e-09 2.5838897e-09 -5.1159478e-09 -388.67489 0 750600 -388.67489 -388.67489 1.1323783e-08 1.4746563e-08 1.0672763e-08 8.5520227e-09 -388.67489 0 750649 -388.67489 -388.67489 -1.3595522e-09 -2.6512557e-10 -2.9942945e-09 -8.1923645e-10 -388.67489 0 Loop time of 1.51145 on 1 procs for 1387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.666817152 -388.674887029 -388.674887029 Force two-norm initial, final = 0.530735 5.51647e-12 Force max component initial, final = 0.432952 3.61888e-12 Final line search alpha, max atom move = 1 3.61888e-12 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0962 | 1.0962 | 1.0962 | 0.0 | 72.53 Neigh | 0.22472 | 0.22472 | 0.22472 | 0.0 | 14.87 Comm | 0.055276 | 0.055276 | 0.055276 | 0.0 | 3.66 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.02 Modify | 0.0016077 | 0.0016077 | 0.0016077 | 0.0 | 0.11 Other | | 0.1333 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 462 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750649 -388.72859 -388.72859 -260.48278 -150.16818 -97.013761 -534.26641 -388.72859 0 750700 -388.73813 -388.73813 -29.183673 5.545682 -79.583043 -13.513658 -388.73813 0 750800 -388.73879 -388.73879 6.1311927 25.909922 5.1231634 -12.639507 -388.73879 0 750900 -388.73886 -388.73886 -5.4193063 -2.6187038 -5.0355083 -8.603707 -388.73886 0 751000 -388.73887 -388.73887 2.1417873 2.5310074 2.6764963 1.2178583 -388.73887 0 751100 -388.73887 -388.73887 -0.025864798 -0.052768669 -0.10529237 0.080466648 -388.73887 0 751200 -388.73887 -388.73887 -0.60447325 -0.48989485 -0.7319585 -0.59156641 -388.73887 0 751300 -388.73887 -388.73887 0.044106124 0.10980435 -0.069012835 0.091526853 -388.73887 0 751400 -388.73887 -388.73887 0.0079935544 0.0097011982 0.0069767362 0.0073027287 -388.73887 0 751461 -388.73887 -388.73887 1.5304812e-06 8.2754982e-05 2.3223744e-05 -0.00010138728 -388.73887 0 Loop time of 0.947838 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.728594049 -388.738874614 -388.738874614 Force two-norm initial, final = 0.709055 1.92594e-07 Force max component initial, final = 0.64572 1.22557e-07 Final line search alpha, max atom move = 1 1.22557e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65059 | 0.65059 | 0.65059 | 0.0 | 68.64 Neigh | 0.18064 | 0.18064 | 0.18064 | 0.0 | 19.06 Comm | 0.03615 | 0.03615 | 0.03615 | 0.0 | 3.81 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.10 Other | | 0.0793 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 363 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751461 -388.81763 -388.81763 -260.25792 -66.116237 -74.17318 -640.48434 -388.81763 0 751500 -388.82528 -388.82528 35.370336 31.888558 8.2260533 65.996396 -388.82528 0 751600 -388.82642 -388.82642 18.346051 32.172254 29.737857 -6.8719566 -388.82642 0 751700 -388.82645 -388.82645 0.54840589 -0.090305524 0.002367252 1.7331559 -388.82645 0 751800 -388.82645 -388.82645 -0.35227771 -0.46016969 -0.56999774 -0.026665705 -388.82645 0 751900 -388.82645 -388.82645 -0.0045561186 -0.018639961 0.000931049 0.004040556 -388.82645 0 752000 -388.82645 -388.82645 4.0853448e-05 2.7559043e-05 2.2292519e-05 7.270878e-05 -388.82645 0 752087 -388.82645 -388.82645 2.1982837e-05 3.7136725e-05 2.0278054e-05 8.5337319e-06 -388.82645 0 Loop time of 0.731136 on 1 procs for 626 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 = -388.817626841 -388.826453189 -388.826453189 Force two-norm initial, final = 0.813328 5.28143e-08 Force max component initial, final = 0.77322 4.47862e-08 Final line search alpha, max atom move = 1 4.47862e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49649 | 0.49649 | 0.49649 | 0.0 | 67.91 Neigh | 0.1454 | 0.1454 | 0.1454 | 0.0 | 19.89 Comm | 0.028058 | 0.028058 | 0.028058 | 0.0 | 3.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.10 Other | | 0.0603 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 296 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752087 -388.92297 -388.92297 -265.45247 -44.308168 -65.930611 -686.11865 -388.92297 0 752100 -388.9293 -388.9293 82.503599 -11.695094 361.34446 -102.13857 -388.9293 0 752200 -388.93114 -388.93114 0.50823174 0.63801812 0.95818785 -0.071510758 -388.93114 0 752300 -388.93116 -388.93116 3.4137473 3.1991166 5.0101088 2.0320167 -388.93116 0 752400 -388.93116 -388.93116 -0.049098714 -0.14460447 0.013420621 -0.01611229 -388.93116 0 752500 -388.93116 -388.93116 -0.00022404422 0.00071626781 0.0046794003 -0.0060678008 -388.93116 0 752600 -388.93116 -388.93116 -2.9155802e-05 -0.0001013971 -2.2895447e-05 3.6825144e-05 -388.93116 0 752683 -388.93116 -388.93116 1.222303e-06 -1.1498001e-06 1.2702337e-06 3.5464755e-06 -388.93116 0 Loop time of 0.604783 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922966964 -388.93115692 -388.93115692 Force two-norm initial, final = 0.867752 1.38846e-08 Force max component initial, final = 0.827629 4.27912e-09 Final line search alpha, max atom move = 1 4.27912e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4741 | 0.4741 | 0.4741 | 0.0 | 78.39 Neigh | 0.050172 | 0.050172 | 0.050172 | 0.0 | 8.30 Comm | 0.020609 | 0.020609 | 0.020609 | 0.0 | 3.41 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.11 Other | | 0.05908 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752683 -389.03874 -389.03874 -267.82067 -38.998787 -66.871658 -697.59156 -389.03874 0 752700 -389.04556 -389.04556 15.517285 2.1806838 45.315174 -0.94400114 -389.04556 0 752800 -389.0467 -389.0467 -10.559947 -2.0331838 -4.8695335 -24.777124 -389.0467 0 752900 -389.04673 -389.04673 -1.439703 -1.4386723 -1.5919792 -1.2884574 -389.04673 0 753000 -389.04674 -389.04674 -1.1457749 -0.10921685 -1.4636686 -1.8644391 -389.04674 0 753100 -389.04674 -389.04674 0.21708299 0.15249717 0.13081498 0.36793681 -389.04674 0 753200 -389.04674 -389.04674 -0.0058119441 -0.014963499 -0.0064208583 0.003948525 -389.04674 0 753300 -389.04674 -389.04674 -0.0039379089 -0.0048582519 -0.0039652749 -0.0029902 -389.04674 0 753400 -389.04674 -389.04674 -1.6355215e-07 1.1831566e-07 1.8789348e-05 -1.939832e-05 -389.04674 0 753500 -389.04674 -389.04674 1.8078095e-08 -8.449522e-09 -1.9814763e-08 8.2498571e-08 -389.04674 0 753600 -389.04674 -389.04674 3.5124746e-09 -2.0915919e-09 6.1300544e-09 6.4989611e-09 -389.04674 0 753624 -389.04674 -389.04674 -7.4769052e-12 -1.1344983e-09 -2.0939366e-09 3.2060042e-09 -389.04674 0 Loop time of 0.944317 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.038740525 -389.046737976 -389.046737976 Force two-norm initial, final = 0.885828 7.5769e-12 Force max component initial, final = 0.840926 3.86581e-12 Final line search alpha, max atom move = 1 3.86581e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74286 | 0.74286 | 0.74286 | 0.0 | 78.67 Neigh | 0.080513 | 0.080513 | 0.080513 | 0.0 | 8.53 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 3.31 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010614 | 0.0010614 | 0.0010614 | 0.0 | 0.11 Other | | 0.0884 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 160 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753624 -389.15927 -389.15927 -254.90477 -28.013758 -61.788624 -674.91193 -389.15927 0 753700 -389.1666 -389.1666 -0.48711711 7.9152596 -8.6174734 -0.75913748 -389.1666 0 753800 -389.16668 -389.16668 -1.761727 -2.3483267 -0.55520297 -2.3816513 -389.16668 0 753900 -389.16668 -389.16668 -0.062167418 -0.0089463827 -0.075191754 -0.10236412 -389.16668 0 754000 -389.16668 -389.16668 0.0022332593 0.00040414133 0.002300802 0.0039948347 -389.16668 0 754100 -389.16668 -389.16668 9.3944753e-06 -0.00026573094 0.000371503 -7.7588632e-05 -389.16668 0 754200 -389.16668 -389.16668 1.1178493e-08 -2.7020272e-08 -7.0917175e-09 6.7647469e-08 -389.16668 0 754300 -389.16668 -389.16668 1.9840584e-09 3.5537968e-09 -2.5171103e-09 4.9154886e-09 -389.16668 0 754338 -389.16668 -389.16668 1.3912569e-09 -4.9983201e-10 3.9584171e-09 7.1518569e-10 -389.16668 0 Loop time of 0.748705 on 1 procs for 714 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.159266969 -389.166682003 -389.166682003 Force two-norm initial, final = 0.861366 5.25125e-12 Force max component initial, final = 0.813156 4.76735e-12 Final line search alpha, max atom move = 1 4.76735e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59634 | 0.59634 | 0.59634 | 0.0 | 79.65 Neigh | 0.054207 | 0.054207 | 0.054207 | 0.0 | 7.24 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 3.25 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.11 Other | | 0.07281 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 103 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 : 754338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754338 -389.27548 -389.27548 -233.62733 -50.505515 -43.201955 -607.17453 -389.27548 0 754400 -389.28168 -389.28168 5.0143952 16.175627 8.0012943 -9.1337353 -389.28168 0 754500 -389.28172 -389.28172 -0.80743058 -1.8567824 0.015267 -0.58077634 -389.28172 0 754600 -389.28172 -389.28172 0.016029056 -0.0028560194 0.036971492 0.013971697 -389.28172 0 754700 -389.28172 -389.28172 -0.0003768573 -0.00026959669 -0.00047866867 -0.00038230653 -389.28172 0 754800 -389.28172 -389.28172 2.9880017e-07 3.9725464e-07 2.2284776e-07 2.7629811e-07 -389.28172 0 754900 -389.28172 -389.28172 -1.1654566e-08 -1.0329802e-08 -5.3184372e-09 -1.9315459e-08 -389.28172 0 754933 -389.28172 -389.28172 -3.9105369e-10 -2.0000254e-09 -3.8373427e-10 1.2105986e-09 -389.28172 0 Loop time of 0.60341 on 1 procs for 595 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275483535 -389.281723468 -389.281723468 Force two-norm initial, final = 0.780225 3.9294e-12 Force max component initial, final = 0.731243 2.4073e-12 Final line search alpha, max atom move = 1 2.4073e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48697 | 0.48697 | 0.48697 | 0.0 | 80.70 Neigh | 0.037002 | 0.037002 | 0.037002 | 0.0 | 6.13 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 3.22 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.12 Other | | 0.05918 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754933 -389.37974 -389.37974 -239.45249 -125.43964 -29.660108 -563.25772 -389.37974 0 755000 -389.38514 -389.38514 -14.884322 -6.8227261 -13.560448 -24.269793 -389.38514 0 755100 -389.38525 -389.38525 0.011794071 -0.37018596 -0.47911379 0.88468196 -389.38525 0 755200 -389.38525 -389.38525 0.085336594 0.00064790161 -0.066336004 0.32169788 -389.38525 0 755300 -389.38525 -389.38525 -0.020420476 -0.10351037 0.00053962832 0.041709311 -389.38525 0 755400 -389.38525 -389.38525 0.0015126434 0.023736646 -0.060954895 0.04175618 -389.38525 0 755500 -389.38525 -389.38525 4.8836316e-06 -0.00023300665 6.7348532e-05 0.00018030901 -389.38525 0 755600 -389.38525 -389.38525 -1.0743871e-07 3.2618752e-07 -1.7444924e-06 1.0959887e-06 -389.38525 0 755700 -389.38525 -389.38525 2.403583e-07 -4.9900396e-08 3.5448082e-07 4.1649448e-07 -389.38525 0 755782 -389.38525 -389.38525 1.1611206e-08 1.4107978e-08 1.3520938e-08 7.204703e-09 -389.38525 0 Loop time of 0.861624 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379738219 -389.38525288 -389.38525288 Force two-norm initial, final = 0.737691 3.0097e-11 Force max component initial, final = 0.678126 1.69772e-11 Final line search alpha, max atom move = 1 1.69772e-11 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66773 | 0.66773 | 0.66773 | 0.0 | 77.50 Neigh | 0.084013 | 0.084013 | 0.084013 | 0.0 | 9.75 Comm | 0.028856 | 0.028856 | 0.028856 | 0.0 | 3.35 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.03 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.11 Other | | 0.0798 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 166 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755782 -389.4675 -389.4675 -200.31675 -159.77408 8.0049013 -449.18106 -389.4675 0 755800 -389.47089 -389.47089 -47.2298 -32.050655 -45.24802 -64.390725 -389.47089 0 755900 -389.47118 -389.47118 3.7006719 6.7253802 1.1539106 3.2227249 -389.47118 0 756000 -389.47118 -389.47118 0.60753936 0.65430621 0.48993798 0.67837389 -389.47118 0 756100 -389.47118 -389.47118 0.020832806 0.014247683 0.022499067 0.025751667 -389.47118 0 756200 -389.47118 -389.47118 -5.7517121e-06 0.00011113701 0.00020671224 -0.00033510439 -389.47118 0 756300 -389.47118 -389.47118 3.8508988e-09 3.2382256e-09 -4.4819862e-10 8.7626693e-09 -389.47118 0 756396 -389.47118 -389.47118 -1.0800849e-09 -1.4848309e-10 -1.4177655e-09 -1.6740063e-09 -389.47118 0 Loop time of 0.581285 on 1 procs for 614 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 = -389.467502539 -389.47118379 -389.47118379 Force two-norm initial, final = 0.609353 4.55372e-12 Force max component initial, final = 0.54061 2.01507e-12 Final line search alpha, max atom move = 1 2.01507e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47726 | 0.47726 | 0.47726 | 0.0 | 82.10 Neigh | 0.028728 | 0.028728 | 0.028728 | 0.0 | 4.94 Comm | 0.018278 | 0.018278 | 0.018278 | 0.0 | 3.14 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.02 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05618 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756396 -389.53175 -389.53175 -134.47198 -165.07795 48.244562 -286.58253 -389.53175 0 756400 -389.53287 -389.53287 -205.14793 -7.3945621 -535.91711 -72.13211 -389.53287 0 756500 -389.53357 -389.53357 4.6931142 5.9571283 4.2713832 3.8508311 -389.53357 0 756600 -389.53358 -389.53358 0.22212433 0.012478186 -0.83015657 1.4840514 -389.53358 0 756700 -389.53358 -389.53358 0.012549083 -0.020857961 0.0459165 0.012588711 -389.53358 0 756800 -389.53358 -389.53358 0.0001119 -0.0028576486 0.0028827692 0.00031057932 -389.53358 0 756900 -389.53358 -389.53358 -4.3832494e-08 -1.2963543e-07 2.6957793e-07 -2.7143998e-07 -389.53358 0 757000 -389.53358 -389.53358 -8.2526428e-09 4.2384949e-08 -2.8649262e-08 -3.8493615e-08 -389.53358 0 757067 -389.53358 -389.53358 4.7219855e-09 3.9248832e-09 6.426337e-09 3.8147363e-09 -389.53358 0 Loop time of 0.60546 on 1 procs for 671 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531749595 -389.533575148 -389.533575148 Force two-norm initial, final = 0.427812 1.18442e-11 Force max component initial, final = 0.344828 7.7297e-12 Final line search alpha, max atom move = 1 7.7297e-12 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50506 | 0.50506 | 0.50506 | 0.0 | 83.42 Neigh | 0.020729 | 0.020729 | 0.020729 | 0.0 | 3.42 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 3.11 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.06001 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 43 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 : 757067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757067 -389.57022 -389.57022 -56.178178 -129.58089 70.999182 -109.95283 -389.57022 0 757100 -389.57067 -389.57067 2.9599735 2.9816866 2.8854506 3.0127832 -389.57067 0 757200 -389.57068 -389.57068 -0.002234038 -0.007283594 0.0097243345 -0.0091428543 -389.57068 0 757300 -389.57068 -389.57068 -0.0083028585 -0.011286525 -0.0082806888 -0.0053413612 -389.57068 0 757400 -389.57068 -389.57068 -4.288259e-06 -2.2589714e-05 1.0187244e-05 -4.6230735e-07 -389.57068 0 757500 -389.57068 -389.57068 8.4234011e-10 1.7895502e-09 1.900098e-09 -1.1626278e-09 -389.57068 0 757600 -389.57068 -389.57068 -5.2468444e-10 -3.3915119e-09 -1.2673627e-09 3.0848213e-09 -389.57068 0 757626 -389.57068 -389.57068 4.7904798e-09 9.5878969e-09 -9.449879e-09 1.4233421e-08 -389.57068 0 Loop time of 0.491182 on 1 procs for 559 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 = -389.570218621 -389.570684156 -389.570684156 Force two-norm initial, final = 0.233773 2.3805e-11 Force max component initial, final = 0.15589 1.71238e-11 Final line search alpha, max atom move = 1 1.71238e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41753 | 0.41753 | 0.41753 | 0.0 | 85.01 Neigh | 0.0097919 | 0.0097919 | 0.0097919 | 0.0 | 1.99 Comm | 0.014934 | 0.014934 | 0.014934 | 0.0 | 3.04 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.03 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.12 Other | | 0.0482 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 757626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757626 -389.58457 -389.58457 16.067952 -63.296526 83.959874 27.540507 -389.58457 0 757700 -389.5846 -389.5846 -0.045569778 0.084371941 -0.31859341 0.097512135 -389.5846 0 757800 -389.5846 -389.5846 -7.1068658e-05 -0.0040567343 -0.0039902022 0.0078337306 -389.5846 0 757900 -389.5846 -389.5846 -3.1921819e-06 -1.588357e-05 -2.0623257e-05 2.6930282e-05 -389.5846 0 758000 -389.5846 -389.5846 1.1292647e-06 1.1664488e-06 1.1952316e-06 1.0261137e-06 -389.5846 0 758100 -389.5846 -389.5846 3.2382322e-09 1.5864575e-10 2.3140123e-08 -1.3584072e-08 -389.5846 0 758200 -389.5846 -389.5846 -6.5726113e-09 -4.8692189e-09 -1.0379187e-08 -4.469428e-09 -389.5846 0 758218 -389.5846 -389.5846 -1.4223178e-09 2.0913099e-09 -2.4000227e-09 -3.9582407e-09 -389.5846 0 Loop time of 0.498669 on 1 procs for 592 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 = -389.584573555 -389.584595035 -389.584595035 Force two-norm initial, final = 0.131339 7.18329e-12 Force max component initial, final = 0.100998 4.76149e-12 Final line search alpha, max atom move = 1 4.76149e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4322 | 0.4322 | 0.4322 | 0.0 | 86.67 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.14 Comm | 0.015112 | 0.015112 | 0.015112 | 0.0 | 3.03 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.11 Other | | 0.04995 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758218 -389.57706 -389.57706 62.827425 -17.651461 91.675284 114.45845 -389.57706 0 758300 -389.57721 -389.57721 -0.33693431 -0.44723162 -0.50127283 -0.062298476 -389.57721 0 758400 -389.57721 -389.57721 -0.00038889356 -0.01334385 0.0072278561 0.0049493127 -389.57721 0 758500 -389.57721 -389.57721 0.00030981304 -0.00041380465 -0.0045936631 0.0059369069 -389.57721 0 758537 -389.57721 -389.57721 -8.2896783e-05 -8.9539717e-05 -0.00012314875 -3.600188e-05 -389.57721 0 Loop time of 0.285106 on 1 procs for 319 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 = -389.577056934 -389.577209241 -389.577209241 Force two-norm initial, final = 0.181619 3.16097e-07 Force max component initial, final = 0.137689 1.48142e-07 Final line search alpha, max atom move = 1 1.48142e-07 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23757 | 0.23757 | 0.23757 | 0.0 | 83.33 Neigh | 0.010293 | 0.010293 | 0.010293 | 0.0 | 3.61 Comm | 0.0089185 | 0.0089185 | 0.0089185 | 0.0 | 3.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.11 Other | | 0.02795 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758537 -389.55064 -389.55064 72.316549 -15.031459 89.899114 142.08199 -389.55064 0 758600 -389.55101 -389.55101 0.26744527 -2.3828728 1.8519389 1.3332697 -389.55101 0 758700 -389.55102 -389.55102 1.7247402 1.3979328 0.90345083 2.8728369 -389.55102 0 758800 -389.55102 -389.55102 0.21314815 0.72044398 -0.1178748 0.036875263 -389.55102 0 758900 -389.55102 -389.55102 0.0019142997 0.013921452 0.035318661 -0.043497214 -389.55102 0 759000 -389.55102 -389.55102 0.0015265105 0.001669083 0.0016870867 0.001223362 -389.55102 0 759100 -389.55102 -389.55102 5.6673522e-05 5.5139159e-05 1.3412235e-05 0.00010146917 -389.55102 0 759200 -389.55102 -389.55102 -3.2691806e-06 -2.3738224e-06 -3.409537e-06 -4.0241824e-06 -389.55102 0 759300 -389.55102 -389.55102 -5.867634e-08 -9.0476214e-08 -7.6959764e-08 -8.5930435e-09 -389.55102 0 759400 -389.55102 -389.55102 2.2116058e-09 3.6450341e-09 1.9095594e-09 1.0802239e-09 -389.55102 0 759452 -389.55102 -389.55102 3.4009458e-09 6.707215e-10 2.9768531e-09 6.5552629e-09 -389.55102 0 Loop time of 0.788206 on 1 procs for 915 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 = -389.550642783 -389.551015535 -389.551015535 Force two-norm initial, final = 0.21436 1.03685e-11 Force max component initial, final = 0.170932 7.88607e-12 Final line search alpha, max atom move = 1 7.88607e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66417 | 0.66417 | 0.66417 | 0.0 | 84.26 Neigh | 0.022271 | 0.022271 | 0.022271 | 0.0 | 2.83 Comm | 0.024238 | 0.024238 | 0.024238 | 0.0 | 3.08 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.03 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.11 Other | | 0.07642 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759452 -389.51117 -389.51117 40.544801 -66.654704 84.476389 103.81272 -389.51117 0 759500 -389.51158 -389.51158 -0.24118773 -0.37658853 -0.12833452 -0.21864015 -389.51158 0 759600 -389.51158 -389.51158 0.017126663 -0.47638381 0.20972258 0.31804122 -389.51158 0 759700 -389.51158 -389.51158 -0.029160829 0.25345241 0.10561348 -0.44654838 -389.51158 0 759800 -389.51158 -389.51158 -0.0057365936 -0.060840979 -0.021143179 0.064774377 -389.51158 0 759900 -389.51158 -389.51158 -0.0013178388 -0.0011769075 -0.0014231079 -0.001353501 -389.51158 0 760000 -389.51158 -389.51158 -3.8310037e-07 3.8797664e-07 4.2119992e-07 -1.9584777e-06 -389.51158 0 760005 -389.51158 -389.51158 5.8147887e-05 7.381272e-05 3.9219341e-05 6.1411601e-05 -389.51158 0 Loop time of 0.46779 on 1 procs for 553 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 = -389.511171322 -389.511578254 -389.511578254 Force two-norm initial, final = 0.195913 1.2493e-07 Force max component initial, final = 0.124902 8.88223e-08 Final line search alpha, max atom move = 1 8.88223e-08 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39719 | 0.39719 | 0.39719 | 0.0 | 84.91 Neigh | 0.010502 | 0.010502 | 0.010502 | 0.0 | 2.25 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 3.11 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.11 Other | | 0.0449 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760005 -389.46521 -389.46521 42.886857 -57.448374 86.068022 100.04092 -389.46521 0 760100 -389.46566 -389.46566 3.1027437 1.665658 2.6316286 5.0109444 -389.46566 0 760200 -389.46566 -389.46566 0.24751918 0.67241675 0.067425502 0.0027152887 -389.46566 0 760300 -389.46566 -389.46566 0.25779059 0.12335942 0.28655717 0.36345517 -389.46566 0 760400 -389.46566 -389.46566 9.1963953e-05 -0.00071097037 0.00020297742 0.00078388481 -389.46566 0 760500 -389.46566 -389.46566 -0.00017014219 -0.00021376729 -0.0002377859 -5.8873378e-05 -389.46566 0 760600 -389.46566 -389.46566 -1.1564387e-06 -1.2097428e-06 -1.1508305e-06 -1.1087428e-06 -389.46566 0 760700 -389.46566 -389.46566 2.7354862e-07 3.3030867e-07 1.7456835e-07 3.1576885e-07 -389.46566 0 760800 -389.46566 -389.46566 1.3365e-09 7.5739318e-09 7.8140477e-09 -1.137848e-08 -389.46566 0 760886 -389.46566 -389.46566 -1.4528721e-09 -2.1150131e-09 -1.5074324e-09 -7.3617084e-10 -389.46566 0 Loop time of 0.763978 on 1 procs for 881 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 = -389.465205186 -389.465664637 -389.465664637 Force two-norm initial, final = 0.192263 4.30058e-12 Force max component initial, final = 0.120369 2.54515e-12 Final line search alpha, max atom move = 1 2.54515e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6546 | 0.6546 | 0.6546 | 0.0 | 85.68 Neigh | 0.01019 | 0.01019 | 0.01019 | 0.0 | 1.33 Comm | 0.023668 | 0.023668 | 0.023668 | 0.0 | 3.10 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.12 Other | | 0.07445 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760886 -389.41911 -389.41911 102.02251 54.047136 83.864549 168.15584 -389.41911 0 760900 -389.41966 -389.41966 -4.6459634 -7.7074676 -4.6886202 -1.5418024 -389.41966 0 761000 -389.41971 -389.41971 1.6515312 0.12373504 3.7056509 1.1252076 -389.41971 0 761100 -389.41971 -389.41971 0.53190018 1.5079254 0.57103915 -0.48326397 -389.41971 0 761200 -389.41971 -389.41971 0.16230366 0.1801592 -0.19823947 0.50499124 -389.41971 0 761300 -389.41971 -389.41971 0.024649019 0.018971608 -0.0026229065 0.057598356 -389.41971 0 761331 -389.41971 -389.41971 0.0024749785 0.0090028069 0.042131345 -0.043709216 -389.41971 0 Loop time of 0.402358 on 1 procs for 445 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.419105166 -389.419712952 -389.419712952 Force two-norm initial, final = 0.251286 9.01379e-05 Force max component initial, final = 0.202334 5.25938e-05 Final line search alpha, max atom move = 1 5.25938e-05 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33041 | 0.33041 | 0.33041 | 0.0 | 82.12 Neigh | 0.019701 | 0.019701 | 0.019701 | 0.0 | 4.90 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 3.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.11 Other | | 0.03841 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761331 -389.37837 -389.37837 201.79343 222.76982 84.144477 298.466 -389.37837 0 761400 -389.37932 -389.37932 -5.0319192 -4.4276435 -6.0971081 -4.5710059 -389.37932 0 761500 -389.37933 -389.37933 -1.0088876 -1.1050674 -0.76686244 -1.1547329 -389.37933 0 761600 -389.37933 -389.37933 -0.253122 -0.33352661 -0.062188463 -0.36365092 -389.37933 0 761700 -389.37933 -389.37933 -0.014004973 0.046926705 0.046446276 -0.1353879 -389.37933 0 761742 -389.37933 -389.37933 0.00056904918 0.0055371283 0.0022034857 -0.0060334666 -389.37933 0 Loop time of 0.396596 on 1 procs for 411 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 = -389.37836937 -389.379330481 -389.379330481 Force two-norm initial, final = 0.468852 3.85648e-05 Force max component initial, final = 0.359178 8.89972e-06 Final line search alpha, max atom move = 1 8.89972e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31963 | 0.31963 | 0.31963 | 0.0 | 80.59 Neigh | 0.026289 | 0.026289 | 0.026289 | 0.0 | 6.63 Comm | 0.012681 | 0.012681 | 0.012681 | 0.0 | 3.20 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.11 Other | | 0.03749 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 761742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761742 -389.34485 -389.34485 269.09293 315.5594 78.304545 413.41486 -389.34485 0 761800 -389.34609 -389.34609 6.8097755 19.730144 -21.780946 22.480129 -389.34609 0 761900 -389.34616 -389.34616 0.96236947 2.0425735 1.7138855 -0.86935049 -389.34616 0 762000 -389.34616 -389.34616 0.4170097 0.01790695 -0.26535805 1.4984802 -389.34616 0 762100 -389.34616 -389.34616 0.23321842 0.15094702 0.21055958 0.33814867 -389.34616 0 762200 -389.34616 -389.34616 -2.6698339e-05 7.9937665e-05 0.00029687997 -0.00045691265 -389.34616 0 762300 -389.34616 -389.34616 -5.7955548e-08 -2.5927953e-07 -8.3372886e-07 9.1914175e-07 -389.34616 0 762400 -389.34616 -389.34616 2.4758744e-09 -1.1906514e-08 7.6976505e-08 -5.7642368e-08 -389.34616 0 762500 -389.34616 -389.34616 3.0842322e-09 5.3586044e-09 1.501602e-09 2.3924903e-09 -389.34616 0 762557 -389.34616 -389.34616 -8.9611899e-10 -4.8909897e-10 -6.9916867e-10 -1.5000893e-09 -389.34616 0 Loop time of 0.687362 on 1 procs for 815 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 = -389.344848243 -389.346160332 -389.346160332 Force two-norm initial, final = 0.639687 2.31306e-12 Force max component initial, final = 0.497638 1.80574e-12 Final line search alpha, max atom move = 1 1.80574e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57104 | 0.57104 | 0.57104 | 0.0 | 83.08 Neigh | 0.028213 | 0.028213 | 0.028213 | 0.0 | 4.10 Comm | 0.021308 | 0.021308 | 0.021308 | 0.0 | 3.10 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.03 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.12 Other | | 0.06578 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762557 -389.31931 -389.31931 256.75623 263.39183 58.054136 448.82272 -389.31931 0 762600 -389.32045 -389.32045 18.311533 46.063574 -5.4440596 14.315083 -389.32045 0 762700 -389.32056 -389.32056 -0.64976332 -0.79656189 1.0581903 -2.2109184 -389.32056 0 762800 -389.32056 -389.32056 0.25853446 0.23978607 0.36675629 0.16906102 -389.32056 0 762900 -389.32056 -389.32056 -0.00018384988 -0.00055259394 -0.0014302297 0.001431274 -389.32056 0 762972 -389.32056 -389.32056 -3.6989559e-05 -0.00031939294 -0.00030672907 0.00051515334 -389.32056 0 Loop time of 0.407492 on 1 procs for 415 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 = -389.319309109 -389.320562575 -389.320562575 Force two-norm initial, final = 0.635193 8.55518e-07 Force max component initial, final = 0.540445 6.20277e-07 Final line search alpha, max atom move = 1 6.20277e-07 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31497 | 0.31497 | 0.31497 | 0.0 | 77.29 Neigh | 0.040169 | 0.040169 | 0.040169 | 0.0 | 9.86 Comm | 0.013641 | 0.013641 | 0.013641 | 0.0 | 3.35 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Modify | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.11 Other | | 0.03819 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 85 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762972 -389.30122 -389.30122 192.45789 123.68181 25.503919 428.18793 -389.30122 0 763000 -389.30204 -389.30204 -12.745773 -0.37797404 11.110078 -48.969422 -389.30204 0 763100 -389.30219 -389.30219 -4.0312251 -4.6860288 -5.143415 -2.2642316 -389.30219 0 763200 -389.30219 -389.30219 -1.665635 -2.2372733 -0.89711549 -1.8625163 -389.30219 0 763300 -389.30219 -389.30219 -0.001828695 -0.0063738806 -0.30037636 0.30126415 -389.30219 0 763400 -389.30219 -389.30219 0.00013332788 0.00089605099 0.0015401068 -0.0020361741 -389.30219 0 763500 -389.30219 -389.30219 6.010812e-06 1.0549727e-05 1.8747349e-06 5.6079741e-06 -389.30219 0 763600 -389.30219 -389.30219 1.3145043e-08 -1.1227625e-09 -2.732299e-10 4.0831122e-08 -389.30219 0 763700 -389.30219 -389.30219 -1.9319979e-08 2.845748e-08 -3.6671977e-08 -4.9745439e-08 -389.30219 0 763800 -389.30219 -389.30219 3.8586913e-11 2.5750055e-09 2.6506675e-09 -5.1099123e-09 -389.30219 0 763889 -389.30219 -389.30219 3.8830925e-09 4.0262348e-10 7.9457019e-09 3.300952e-09 -389.30219 0 Loop time of 0.804695 on 1 procs for 917 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 = -389.301218467 -389.302190854 -389.302190854 Force two-norm initial, final = 0.540568 1.11107e-11 Force max component initial, final = 0.515766 9.57527e-12 Final line search alpha, max atom move = 1 9.57527e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67187 | 0.67187 | 0.67187 | 0.0 | 83.49 Neigh | 0.027424 | 0.027424 | 0.027424 | 0.0 | 3.41 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 3.30 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.11 Other | | 0.07779 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763889 -389.28937 -389.28937 109.39338 -39.03528 -7.8923616 375.10779 -389.28937 0 763900 -389.28981 -389.28981 4.825803 6.4812243 6.0003838 1.995801 -389.28981 0 764000 -389.29008 -389.29008 -0.57832587 -3.5860827 -0.83305723 2.6841623 -389.29008 0 764100 -389.29008 -389.29008 0.68958939 -0.13408984 1.9198905 0.28296751 -389.29008 0 764200 -389.29008 -389.29008 -0.13612804 -0.082338901 0.35239426 -0.67843948 -389.29008 0 764300 -389.29008 -389.29008 0.00049657128 -0.00017483294 0.00045613962 0.0012084072 -389.29008 0 764400 -389.29008 -389.29008 1.5509049e-05 1.3914473e-05 -3.022181e-06 3.5634855e-05 -389.29008 0 764500 -389.29008 -389.29008 -2.2683658e-08 -2.3281327e-08 -3.4515251e-09 -4.1318122e-08 -389.29008 0 764540 -389.29008 -389.29008 5.741045e-08 7.7904467e-08 7.6394534e-08 1.7932348e-08 -389.29008 0 Loop time of 0.587345 on 1 procs for 651 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 = -389.289371427 -389.290082163 -389.290082163 Force two-norm initial, final = 0.456408 1.37328e-10 Force max component initial, final = 0.45194 9.38911e-11 Final line search alpha, max atom move = 1 9.38911e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47953 | 0.47953 | 0.47953 | 0.0 | 81.64 Neigh | 0.030656 | 0.030656 | 0.030656 | 0.0 | 5.22 Comm | 0.019638 | 0.019638 | 0.019638 | 0.0 | 3.34 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.05671 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764540 -389.28317 -389.28317 45.042906 -156.82345 -26.401515 318.35368 -389.28317 0 764600 -389.28371 -389.28371 -0.45452409 3.1534705 0.057427445 -4.5744702 -389.28371 0 764700 -389.28374 -389.28374 1.329549 1.0328202 1.6260035 1.3298233 -389.28374 0 764800 -389.28374 -389.28374 -0.00538743 -0.010450846 -0.0035339849 -0.002177459 -389.28374 0 764900 -389.28374 -389.28374 0.00025640451 0.00025726797 0.00025368454 0.00025826101 -389.28374 0 765000 -389.28374 -389.28374 4.3690375e-08 -6.5716957e-08 3.1074331e-07 -1.1395523e-07 -389.28374 0 765100 -389.28374 -389.28374 -1.4974048e-08 -1.7213336e-08 -1.8558572e-08 -9.1502357e-09 -389.28374 0 765171 -389.28374 -389.28374 -8.0611165e-09 -4.8780438e-09 -1.4332915e-08 -4.9723902e-09 -389.28374 0 Loop time of 0.606094 on 1 procs for 631 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 = -389.283174895 -389.28373991 -389.28373991 Force two-norm initial, final = 0.430741 2.11526e-11 Force max component initial, final = 0.383618 1.72743e-11 Final line search alpha, max atom move = 1 1.72743e-11 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49428 | 0.49428 | 0.49428 | 0.0 | 81.55 Neigh | 0.031601 | 0.031601 | 0.031601 | 0.0 | 5.21 Comm | 0.020305 | 0.020305 | 0.020305 | 0.0 | 3.35 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.03 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.12 Other | | 0.05902 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 765171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765171 -389.28349 -389.28349 16.468711 -167.46636 -30.604145 247.47664 -389.28349 0 765200 -389.28382 -389.28382 -23.39601 -32.917338 -20.488021 -16.78267 -389.28382 0 765300 -389.28388 -389.28388 0.90314497 7.9243454 2.8815387 -8.0964492 -389.28388 0 765400 -389.28388 -389.28388 0.12569439 0.11856372 -0.5437269 0.80224634 -389.28388 0 765500 -389.28388 -389.28388 0.040693869 -0.11459173 0.054322817 0.18235052 -389.28388 0 765600 -389.28388 -389.28388 -0.00019858546 -0.0006122958 -0.0016318334 0.0016483728 -389.28388 0 765700 -389.28388 -389.28388 -3.0547639e-06 6.0916149e-05 -1.2487013e-05 -5.7593428e-05 -389.28388 0 765786 -389.28388 -389.28388 -4.0937116e-08 -4.1451592e-08 -2.0579969e-08 -6.0779787e-08 -389.28388 0 Loop time of 0.628731 on 1 procs for 615 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 = -389.283485714 -389.283880611 -389.283880611 Force two-norm initial, final = 0.364381 2.77909e-10 Force max component initial, final = 0.298233 7.32189e-11 Final line search alpha, max atom move = 1 7.32189e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48685 | 0.48685 | 0.48685 | 0.0 | 77.43 Neigh | 0.060338 | 0.060338 | 0.060338 | 0.0 | 9.60 Comm | 0.022253 | 0.022253 | 0.022253 | 0.0 | 3.54 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.11 Other | | 0.05848 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 120 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 : 765786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765786 -389.29082 -389.29082 -23.81248 -153.03335 -27.472481 109.06839 -389.29082 0 765800 -389.29107 -389.29107 0.46274195 -0.10985015 1.1412725 0.35680353 -389.29107 0 765900 -389.29109 -389.29109 0.2095924 -0.90043148 -0.18117043 1.7103791 -389.29109 0 766000 -389.29109 -389.29109 0.46157422 0.39588417 0.61766638 0.37117212 -389.29109 0 766100 -389.29109 -389.29109 0.022444183 -0.088717292 0.15202625 0.0040235923 -389.29109 0 766200 -389.29109 -389.29109 -4.9408938e-06 0.00028177323 0.00020933801 -0.00050593392 -389.29109 0 766300 -389.29109 -389.29109 -3.0279111e-08 1.6452384e-07 -2.7603933e-07 2.0678146e-08 -389.29109 0 766400 -389.29109 -389.29109 1.6623777e-08 5.003598e-09 2.6409682e-08 1.8458052e-08 -389.29109 0 766431 -389.29109 -389.29109 -5.5235293e-09 -7.59763e-09 -5.5165814e-09 -3.4563765e-09 -389.29109 0 Loop time of 0.594529 on 1 procs for 645 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 = -389.290815558 -389.291088858 -389.291088858 Force two-norm initial, final = 0.236127 1.90083e-11 Force max component initial, final = 0.184428 9.15816e-12 Final line search alpha, max atom move = 1 9.15816e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51006 | 0.51006 | 0.51006 | 0.0 | 85.79 Neigh | 0.0043349 | 0.0043349 | 0.0043349 | 0.0 | 0.73 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 3.16 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.12 Other | | 0.06045 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766431 -389.30493 -389.30493 -52.846758 -124.35582 -29.348318 -4.836134 -389.30493 0 766500 -389.3053 -389.3053 -5.7240714 -5.5385108 -5.6347376 -5.9989657 -389.3053 0 766600 -389.3053 -389.3053 0.04616788 0.057383172 0.17518996 -0.094069487 -389.3053 0 766700 -389.3053 -389.3053 0.034157547 0.031749672 0.047752245 0.022970726 -389.3053 0 766800 -389.3053 -389.3053 -0.00034195575 0.0010300489 0.0011714174 -0.0032273336 -389.3053 0 766900 -389.3053 -389.3053 -3.9179349e-07 -4.8151275e-06 4.3779776e-06 -7.3823058e-07 -389.3053 0 766995 -389.3053 -389.3053 -5.5704328e-09 -3.5044055e-09 -3.6867068e-09 -9.5201861e-09 -389.3053 0 Loop time of 0.4782 on 1 procs for 564 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 = -389.304927468 -389.305303962 -389.305303962 Force two-norm initial, final = 0.168398 1.35579e-11 Force max component initial, final = 0.149861 1.14714e-11 Final line search alpha, max atom move = 1 1.14714e-11 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40165 | 0.40165 | 0.40165 | 0.0 | 83.99 Neigh | 0.013233 | 0.013233 | 0.013233 | 0.0 | 2.77 Comm | 0.015869 | 0.015869 | 0.015869 | 0.0 | 3.32 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.03 Modify | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.12 Other | | 0.04675 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766995 -389.32316 -389.32316 -69.277411 -110.85469 -28.552482 -68.425061 -389.32316 0 767000 -389.32346 -389.32346 -11.515639 12.750028 -21.314966 -25.981981 -389.32346 0 767100 -389.32356 -389.32356 3.7019534 -0.91394583 2.9668438 9.0529622 -389.32356 0 767200 -389.32356 -389.32356 -1.8809742 -4.6422616 -2.8342767 1.8336155 -389.32356 0 767300 -389.32357 -389.32357 -1.1205286 -0.67804066 -1.0406409 -1.6429042 -389.32357 0 767400 -389.32357 -389.32357 -0.0075649608 -0.027293623 0.0031943199 0.0014044209 -389.32357 0 767500 -389.32357 -389.32357 0.011944032 0.012789536 0.01100338 0.012039179 -389.32357 0 767600 -389.32357 -389.32357 -0.00081797074 -0.00098355387 -0.00043848087 -0.0010318775 -389.32357 0 767700 -389.32357 -389.32357 2.1854175e-08 3.3815623e-08 3.0058328e-07 -2.6883638e-07 -389.32357 0 767774 -389.32357 -389.32357 1.4681395e-09 -1.154164e-08 5.2339069e-09 1.0712152e-08 -389.32357 0 Loop time of 0.763252 on 1 procs for 779 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 = -389.323162031 -389.323566181 -389.323566181 Force two-norm initial, final = 0.172751 7.46633e-11 Force max component initial, final = 0.133576 1.63713e-11 Final line search alpha, max atom move = 1 1.63713e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5936 | 0.5936 | 0.5936 | 0.0 | 77.77 Neigh | 0.070337 | 0.070337 | 0.070337 | 0.0 | 9.22 Comm | 0.026432 | 0.026432 | 0.026432 | 0.0 | 3.46 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.11 Other | | 0.07186 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 142 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767774 -389.33984 -389.33984 -70.202822 -95.389195 -24.745952 -90.473319 -389.33984 0 767800 -389.34013 -389.34013 0.45525802 1.9904755 1.6215847 -2.2462861 -389.34013 0 767900 -389.34016 -389.34016 0.27829078 0.22374855 0.27679368 0.33433012 -389.34016 0 768000 -389.34016 -389.34016 0.37915788 0.25925648 0.44849916 0.429718 -389.34016 0 768100 -389.34016 -389.34016 0.47334771 0.61640299 0.65872998 0.14491017 -389.34016 0 768200 -389.34016 -389.34016 -0.0060294154 0.045778408 -0.016169871 -0.047696784 -389.34016 0 768300 -389.34016 -389.34016 -0.0016832356 -0.039549782 0.01267295 0.021827125 -389.34016 0 768400 -389.34016 -389.34016 0.021856672 0.021013933 0.020240653 0.024315429 -389.34016 0 768500 -389.34016 -389.34016 -1.9631531e-05 -0.00040601275 0.00050614598 -0.00015902782 -389.34016 0 768600 -389.34016 -389.34016 -2.135101e-05 -3.2885348e-05 -2.9117253e-05 -2.0504301e-06 -389.34016 0 768700 -389.34016 -389.34016 7.769528e-08 1.1788144e-07 6.5929071e-08 4.9275334e-08 -389.34016 0 768709 -389.34016 -389.34016 7.4506245e-09 9.0994342e-09 7.8009006e-09 5.4515389e-09 -389.34016 0 Loop time of 0.798023 on 1 procs for 935 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 = -389.339840564 -389.340155428 -389.340155428 Force two-norm initial, final = 0.169065 3.07847e-11 Force max component initial, final = 0.114924 1.0962e-11 Final line search alpha, max atom move = 1 1.0962e-11 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67233 | 0.67233 | 0.67233 | 0.0 | 84.25 Neigh | 0.02086 | 0.02086 | 0.02086 | 0.0 | 2.61 Comm | 0.026032 | 0.026032 | 0.026032 | 0.0 | 3.26 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.12 Other | | 0.07766 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768709 -389.34933 -389.34933 -24.934912 -4.0276023 -25.625876 -45.151257 -389.34933 0 768800 -389.34938 -389.34938 0.08643742 -0.020805768 0.00054998549 0.27956804 -389.34938 0 768900 -389.34938 -389.34938 -0.002884203 -0.0090467697 0.011808017 -0.011413856 -389.34938 0 769000 -389.34938 -389.34938 2.6826718e-05 -0.0001298411 0.00067897336 -0.00046865211 -389.34938 0 769100 -389.34938 -389.34938 1.1908396e-05 9.4770406e-06 1.4514427e-05 1.173372e-05 -389.34938 0 769200 -389.34938 -389.34938 -1.3441288e-08 -1.9067312e-08 -1.5464665e-08 -5.7918858e-09 -389.34938 0 769300 -389.34938 -389.34938 2.9473976e-08 2.8751587e-08 3.3917744e-08 2.5752597e-08 -389.34938 0 769359 -389.34938 -389.34938 2.2881826e-09 2.3339634e-09 2.3664606e-09 2.1641238e-09 -389.34938 0 Loop time of 0.563145 on 1 procs for 650 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 = -389.349325129 -389.349384576 -389.349384576 Force two-norm initial, final = 0.066094 4.88981e-12 Force max component initial, final = 0.0543896 2.85051e-12 Final line search alpha, max atom move = 1 2.85051e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47692 | 0.47692 | 0.47692 | 0.0 | 84.69 Neigh | 0.0092731 | 0.0092731 | 0.0092731 | 0.0 | 1.65 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 3.16 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.22 Other | | 0.05778 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769359 -389.34779 -389.34779 24.658884 81.728185 -25.136568 17.385034 -389.34779 0 769400 -389.34781 -389.34781 5.1362197 5.8227957 4.0016771 5.5841862 -389.34781 0 769500 -389.34781 -389.34781 0.40546099 0.48513106 0.32664728 0.40460463 -389.34781 0 769600 -389.34781 -389.34781 0.046442036 0.0057185048 0.079483003 0.054124602 -389.34781 0 769700 -389.34781 -389.34781 0.023277204 0.017234888 0.032967728 0.019628997 -389.34781 0 769800 -389.34781 -389.34781 0.00011729656 0.00010317772 0.00010658667 0.00014212529 -389.34781 0 769900 -389.34781 -389.34781 4.5489956e-06 3.4872528e-06 7.1595633e-06 3.0001706e-06 -389.34781 0 769959 -389.34781 -389.34781 -1.0671076e-08 -1.8611489e-08 1.9730911e-09 -1.5374829e-08 -389.34781 0 Loop time of 0.487494 on 1 procs for 600 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 = -389.347788885 -389.347814671 -389.347814671 Force two-norm initial, final = 0.106018 4.28973e-11 Force max component initial, final = 0.0984444 2.2417e-11 Final line search alpha, max atom move = 1 2.2417e-11 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42249 | 0.42249 | 0.42249 | 0.0 | 86.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014916 | 0.014916 | 0.014916 | 0.0 | 3.06 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.12 Other | | 0.04939 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769959 -389.33314 -389.33314 67.856482 145.36783 -18.353071 76.554684 -389.33314 0 770000 -389.33342 -389.33342 6.5997824 5.0089587 8.7472845 6.043104 -389.33342 0 770100 -389.33343 -389.33343 -0.0010877875 -0.0026726747 -0.01096409 0.010373403 -389.33343 0 770200 -389.33343 -389.33343 -0.002799187 -0.0021480571 -0.0059543378 -0.00029516608 -389.33343 0 770300 -389.33343 -389.33343 -6.7632618e-05 0.00019876457 0.00018123095 -0.00058289338 -389.33343 0 770400 -389.33343 -389.33343 1.4154803e-05 1.6962796e-05 8.954743e-06 1.6546872e-05 -389.33343 0 770500 -389.33343 -389.33343 -5.1705249e-10 -2.6573661e-10 1.0501861e-09 -2.335607e-09 -389.33343 0 770572 -389.33343 -389.33343 4.0594864e-09 2.0586637e-09 5.9975882e-09 4.1222073e-09 -389.33343 0 Loop time of 0.52627 on 1 procs for 613 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 = -389.333136965 -389.333434452 -389.333434452 Force two-norm initial, final = 0.205481 9.44124e-12 Force max component initial, final = 0.175109 7.22638e-12 Final line search alpha, max atom move = 1 7.22638e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44301 | 0.44301 | 0.44301 | 0.0 | 84.18 Neigh | 0.012779 | 0.012779 | 0.012779 | 0.0 | 2.43 Comm | 0.016529 | 0.016529 | 0.016529 | 0.0 | 3.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.13 Other | | 0.05314 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 770572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770572 -389.30386 -389.30386 93.050038 169.08156 -6.1038009 116.17235 -389.30386 0 770600 -389.30461 -389.30461 0.7972773 3.9794896 -1.7706499 0.18299215 -389.30461 0 770700 -389.30464 -389.30464 -0.027664363 0.069983449 0.30873367 -0.46171021 -389.30464 0 770800 -389.30464 -389.30464 0.033370108 0.028343057 0.14864191 -0.076874644 -389.30464 0 770900 -389.30464 -389.30464 -0.00028924896 -0.0014846934 0.0024131712 -0.0017962247 -389.30464 0 771000 -389.30464 -389.30464 -4.5676084e-06 -7.0880442e-07 1.3821484e-05 -2.6815504e-05 -389.30464 0 771100 -389.30464 -389.30464 -1.5945216e-08 -1.7359751e-08 -3.5990067e-09 -2.6876892e-08 -389.30464 0 771200 -389.30464 -389.30464 -6.4086221e-09 2.1897957e-08 -4.7938154e-09 -3.6330008e-08 -389.30464 0 771230 -389.30464 -389.30464 -3.5612531e-09 1.645361e-08 -8.5975119e-09 -1.8539857e-08 -389.30464 0 Loop time of 0.543028 on 1 procs for 658 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 = -389.303858242 -389.30464499 -389.30464499 Force two-norm initial, final = 0.26265 3.29035e-11 Force max component initial, final = 0.203703 2.23368e-11 Final line search alpha, max atom move = 1 2.23368e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46101 | 0.46101 | 0.46101 | 0.0 | 84.90 Neigh | 0.0095241 | 0.0095241 | 0.0095241 | 0.0 | 1.75 Comm | 0.016822 | 0.016822 | 0.016822 | 0.0 | 3.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.05485 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 771230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771230 -389.25831 -389.25831 121.77784 166.09967 21.878577 177.35526 -389.25831 0 771300 -389.2601 -389.2601 -5.6730415 -5.0126837 -4.9041938 -7.102247 -389.2601 0 771400 -389.26011 -389.26011 -0.21524205 -0.20008736 0.56255687 -1.0081957 -389.26011 0 771500 -389.26011 -389.26011 -0.1211889 0.17850369 -0.38936023 -0.15271017 -389.26011 0 771600 -389.26011 -389.26011 -0.53662263 -0.38922744 -0.95526888 -0.26537156 -389.26011 0 771700 -389.26011 -389.26011 -0.00050786371 0.016101714 0.0028180562 -0.020443361 -389.26011 0 771800 -389.26011 -389.26011 -4.0238064e-05 -2.7678322e-05 -9.7652221e-05 4.6163503e-06 -389.26011 0 771900 -389.26011 -389.26011 6.4285368e-08 -2.0995293e-07 -1.1135724e-07 5.1416628e-07 -389.26011 0 772000 -389.26011 -389.26011 2.3536746e-08 1.6842696e-08 2.6235402e-08 2.753214e-08 -389.26011 0 772100 -389.26011 -389.26011 4.7086994e-09 1.3047817e-08 -4.1758195e-09 5.2541011e-09 -389.26011 0 772196 -389.26011 -389.26011 1.8316313e-09 2.6336712e-09 1.683933e-09 1.1772896e-09 -389.26011 0 Loop time of 0.828841 on 1 procs for 966 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 = -389.258307582 -389.260109689 -389.260109689 Force two-norm initial, final = 0.327033 4.13493e-12 Force max component initial, final = 0.213712 3.17417e-12 Final line search alpha, max atom move = 1 3.17417e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69373 | 0.69373 | 0.69373 | 0.0 | 83.70 Neigh | 0.024624 | 0.024624 | 0.024624 | 0.0 | 2.97 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 3.10 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.11 Other | | 0.08365 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772196 -389.19666 -389.19666 110.75534 104.92947 42.433606 184.90295 -389.19666 0 772200 -389.19877 -389.19877 -31.050643 -72.906655 -136.28592 116.04065 -389.19877 0 772300 -389.1992 -389.1992 -2.4706932 -2.0863903 -3.3561993 -1.96949 -389.1992 0 772400 -389.19921 -389.19921 -0.06361111 0.62970883 -0.16338785 -0.65715431 -389.19921 0 772500 -389.19921 -389.19921 -0.059618808 -0.28371289 -0.56868874 0.6735452 -389.19921 0 772600 -389.19921 -389.19921 0.015532335 0.011294093 0.014249616 0.021053296 -389.19921 0 772700 -389.19921 -389.19921 0.00011012753 -6.4251939e-06 0.00019902582 0.00013778195 -389.19921 0 772800 -389.19921 -389.19921 2.3663406e-05 2.823623e-05 2.1207838e-05 2.154615e-05 -389.19921 0 772900 -389.19921 -389.19921 -2.5787707e-08 -3.0484181e-07 1.2504714e-06 -1.0229927e-06 -389.19921 0 773000 -389.19921 -389.19921 6.8022301e-08 8.4586256e-08 5.9168084e-08 6.0312565e-08 -389.19921 0 773100 -389.19921 -389.19921 3.0104793e-08 2.8620404e-08 3.934096e-08 2.2353014e-08 -389.19921 0 773109 -389.19921 -389.19921 -5.767479e-09 -1.7311584e-09 -1.8603469e-08 3.0321902e-09 -389.19921 0 Loop time of 0.812442 on 1 procs for 913 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 = -389.196662599 -389.199205905 -389.199205905 Force two-norm initial, final = 0.318821 2.46116e-11 Force max component initial, final = 0.222859 2.24246e-11 Final line search alpha, max atom move = 1 2.24246e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67628 | 0.67628 | 0.67628 | 0.0 | 83.24 Neigh | 0.027586 | 0.027586 | 0.027586 | 0.0 | 3.40 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 3.18 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.03 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.12 Other | | 0.08154 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 773109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773109 -389.11883 -389.11883 82.619551 7.667714 49.54987 190.64107 -389.11883 0 773200 -389.12192 -389.12192 0.13976811 0.84757125 2.3802595 -2.8085264 -389.12192 0 773300 -389.12192 -389.12192 0.26112845 0.22221049 0.28609811 0.27507675 -389.12192 0 773400 -389.12192 -389.12192 0.0038498916 0.0030540533 0.0053430505 0.0031525711 -389.12192 0 773500 -389.12192 -389.12192 5.5498727e-06 -9.5027974e-05 -0.00025992409 0.00037160168 -389.12192 0 773600 -389.12192 -389.12192 9.0158513e-08 2.314737e-08 3.409846e-08 2.1322971e-07 -389.12192 0 773671 -389.12192 -389.12192 -9.7116693e-10 -1.5471663e-09 -1.8644089e-10 -1.1798936e-09 -389.12192 0 Loop time of 0.517574 on 1 procs for 562 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 = -389.118825011 -389.121921835 -389.121921835 Force two-norm initial, final = 0.315183 4.03061e-12 Force max component initial, final = 0.229819 1.86574e-12 Final line search alpha, max atom move = 1 1.86574e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42216 | 0.42216 | 0.42216 | 0.0 | 81.57 Neigh | 0.027235 | 0.027235 | 0.027235 | 0.0 | 5.26 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 3.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.11 Other | | 0.05073 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773671 -389.02805 -389.02805 96.226555 -41.397464 56.329815 273.74731 -389.02805 0 773700 -389.03199 -389.03199 1.4778058 1.8074039 6.5363948 -3.9103814 -389.03199 0 773800 -389.03209 -389.03209 2.0546096 0.5476126 1.9378073 3.678409 -389.03209 0 773900 -389.03209 -389.03209 0.47863803 0.51565394 -0.37984944 1.3001096 -389.03209 0 774000 -389.03209 -389.03209 0.17620958 -0.14723563 0.36435575 0.31150863 -389.03209 0 774100 -389.03209 -389.03209 0.066623446 0.10669102 -0.067994773 0.16117409 -389.03209 0 774200 -389.03209 -389.03209 0.00080360047 0.001199941 0.00054500325 0.00066585711 -389.03209 0 774289 -389.03209 -389.03209 -0.00027685465 -0.00069165151 5.2336588e-05 -0.00019124902 -389.03209 0 Loop time of 0.566936 on 1 procs for 618 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.028048694 -389.032089359 -389.032089359 Force two-norm initial, final = 0.411239 3.93567e-06 Force max component initial, final = 0.330058 8.34314e-07 Final line search alpha, max atom move = 1 8.34314e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46972 | 0.46972 | 0.46972 | 0.0 | 82.85 Neigh | 0.022617 | 0.022617 | 0.022617 | 0.0 | 3.99 Comm | 0.018025 | 0.018025 | 0.018025 | 0.0 | 3.18 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.12 Other | | 0.05576 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774289 -388.93252 -388.93252 137.52496 -21.839776 51.556752 382.85789 -388.93252 0 774300 -388.9369 -388.9369 10.292682 79.360166 -21.325533 -27.156588 -388.9369 0 774400 -388.9373 -388.9373 2.1923506 3.3108569 3.8809156 -0.61472056 -388.9373 0 774500 -388.9373 -388.9373 1.4952601 0.88598435 1.8050465 1.7947494 -388.9373 0 774600 -388.9373 -388.9373 1.2607909 1.0010855 2.9127839 -0.13149677 -388.9373 0 774700 -388.9373 -388.9373 -0.0015761166 0.13003391 -0.057979781 -0.076782474 -388.9373 0 774800 -388.9373 -388.9373 -0.0032013409 -0.0027053439 -0.0035977277 -0.003300951 -388.9373 0 774900 -388.9373 -388.9373 -4.9697586e-05 -5.5611554e-05 -4.9590601e-05 -4.3890603e-05 -388.9373 0 775000 -388.9373 -388.9373 -6.3197662e-08 4.1841459e-07 4.75143e-07 -1.0831506e-06 -388.9373 0 775097 -388.9373 -388.9373 -1.3336968e-08 -9.7370381e-09 -3.1256705e-08 9.8283884e-10 -388.9373 0 Loop time of 0.705274 on 1 procs for 808 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 = -388.932521878 -388.937303913 -388.937303913 Force two-norm initial, final = 0.52404 3.96373e-11 Force max component initial, final = 0.461715 3.77018e-11 Final line search alpha, max atom move = 1 3.77018e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5748 | 0.5748 | 0.5748 | 0.0 | 81.50 Neigh | 0.037859 | 0.037859 | 0.037859 | 0.0 | 5.37 Comm | 0.023035 | 0.023035 | 0.023035 | 0.0 | 3.27 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.12 Other | | 0.0686 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 88 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775097 -388.83964 -388.83964 166.05903 1.9500008 37.252692 458.9744 -388.83964 0 775100 -388.84101 -388.84101 762.09515 606.94583 579.41045 1099.9292 -388.84101 0 775200 -388.84485 -388.84485 3.4365693 3.5805701 3.3858418 3.3432961 -388.84485 0 775300 -388.84487 -388.84487 -0.047329114 -0.46186681 0.44547431 -0.12559484 -388.84487 0 775384 -388.84487 -388.84487 4.2978155e-05 0.0081818577 -0.0040118958 -0.0040410274 -388.84487 0 Loop time of 0.28806 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.839636575 -388.844865845 -388.844865845 Force two-norm initial, final = 0.601967 1.50993e-05 Force max component initial, final = 0.553691 9.87634e-06 Final line search alpha, max atom move = 1 9.87634e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21605 | 0.21605 | 0.21605 | 0.0 | 75.00 Neigh | 0.036354 | 0.036354 | 0.036354 | 0.0 | 12.62 Comm | 0.0098627 | 0.0098627 | 0.0098627 | 0.0 | 3.42 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.02 Modify | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.10 Other | | 0.02543 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775384 -388.83562 -388.83562 123.79561 31.36069 106.05424 233.97191 -388.83562 0 775400 -388.83612 -388.83612 -33.241954 -21.308167 29.847069 -108.26476 -388.83612 0 775500 -388.83622 -388.83622 -5.2916377 -8.6826739 -3.7312742 -3.4609651 -388.83622 0 775600 -388.83623 -388.83623 0.26738071 -1.0852911 0.055707274 1.8317259 -388.83623 0 775700 -388.83623 -388.83623 -0.029403639 0.74190636 0.092765761 -0.92288304 -388.83623 0 775800 -388.83623 -388.83623 -0.0068980312 0.07276667 -0.087195086 -0.0062656781 -388.83623 0 775900 -388.83623 -388.83623 -0.0020382755 -0.0014577648 -0.0036092261 -0.0010478356 -388.83623 0 776000 -388.83623 -388.83623 -0.00013217244 -0.00012103785 -0.00015699835 -0.00011848113 -388.83623 0 776100 -388.83623 -388.83623 -1.0403325e-06 -9.3623332e-07 -1.154616e-06 -1.0301483e-06 -388.83623 0 776200 -388.83623 -388.83623 3.1948748e-09 -1.9277949e-09 -1.1728955e-08 2.3241374e-08 -388.83623 0 776287 -388.83623 -388.83623 3.3912204e-10 2.8726126e-09 -1.7197918e-09 -1.3545463e-10 -388.83623 0 Loop time of 0.818083 on 1 procs for 903 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 = -388.835623625 -388.836228741 -388.836228741 Force two-norm initial, final = 0.317461 5.58959e-12 Force max component initial, final = 0.282378 3.46809e-12 Final line search alpha, max atom move = 1 3.46809e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68148 | 0.68148 | 0.68148 | 0.0 | 83.30 Neigh | 0.028662 | 0.028662 | 0.028662 | 0.0 | 3.50 Comm | 0.025856 | 0.025856 | 0.025856 | 0.0 | 3.16 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.12 Other | | 0.08091 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776287 -388.74916 -388.74916 200.60885 43.096127 72.917381 485.81304 -388.74916 0 776300 -388.7537 -388.7537 54.304533 105.5686 82.228149 -24.883146 -388.7537 0 776400 -388.75472 -388.75472 -0.53010397 2.8934093 -6.5120224 2.0283011 -388.75472 0 776500 -388.75474 -388.75474 -1.2504181 -1.2787561 -3.0100787 0.53758051 -388.75474 0 776600 -388.75474 -388.75474 -1.426615 -3.1599115 -1.6257451 0.50581164 -388.75474 0 776700 -388.75474 -388.75474 0.13078675 0.13619562 0.13769671 0.11846792 -388.75474 0 776800 -388.75474 -388.75474 0.011159188 -0.057628902 0.097226431 -0.0061199669 -388.75474 0 776900 -388.75474 -388.75474 0.00026738138 -0.00051930608 0.00049687262 0.00082457762 -388.75474 0 777000 -388.75474 -388.75474 -5.8426811e-07 -1.2534302e-06 -9.8842815e-07 4.89054e-07 -388.75474 0 777100 -388.75474 -388.75474 9.0342776e-09 1.6464243e-09 1.8817746e-08 6.6386624e-09 -388.75474 0 777200 -388.75474 -388.75474 2.2030835e-08 1.141915e-08 2.5428391e-08 2.9244966e-08 -388.75474 0 777270 -388.75474 -388.75474 7.3174339e-10 3.6992247e-10 1.0272968e-09 7.9801092e-10 -388.75474 0 Loop time of 0.904878 on 1 procs for 983 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 = -388.749161961 -388.754739164 -388.754739164 Force two-norm initial, final = 0.635646 1.89693e-12 Force max component initial, final = 0.586465 1.24076e-12 Final line search alpha, max atom move = 1 1.24076e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74192 | 0.74192 | 0.74192 | 0.0 | 81.99 Neigh | 0.044588 | 0.044588 | 0.044588 | 0.0 | 4.93 Comm | 0.029093 | 0.029093 | 0.029093 | 0.0 | 3.22 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.12 Other | | 0.08803 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15434 ave 15434 max 15434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15434 Ave neighs/atom = 133.052 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777270 -388.68056 -388.68056 206.34062 83.120773 62.882447 473.01865 -388.68056 0 777300 -388.68609 -388.68609 173.14596 318.50689 189.30498 11.625989 -388.68609 0 777400 -388.68678 -388.68678 2.6780347 2.7011079 2.7581164 2.5748797 -388.68678 0 777500 -388.68682 -388.68682 0.34385769 0.34104744 0.21740544 0.47312019 -388.68682 0 777600 -388.68682 -388.68682 0.00066434337 0.0015928753 0.031946042 -0.031545887 -388.68682 0 777700 -388.68682 -388.68682 6.9964104e-07 2.7742605e-07 -1.1412369e-07 1.9356208e-06 -388.68682 0 777800 -388.68682 -388.68682 -1.5606335e-07 -1.1836265e-07 -1.5403421e-07 -1.957932e-07 -388.68682 0 777858 -388.68682 -388.68682 -1.8816751e-09 -5.3751813e-09 -2.2373912e-09 1.9675471e-09 -388.68682 0 Loop time of 0.532294 on 1 procs for 588 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 = -388.680559712 -388.686820226 -388.686820226 Force two-norm initial, final = 0.622228 9.81474e-12 Force max component initial, final = 0.571326 6.49698e-12 Final line search alpha, max atom move = 1 6.49698e-12 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42183 | 0.42183 | 0.42183 | 0.0 | 79.25 Neigh | 0.04271 | 0.04271 | 0.04271 | 0.0 | 8.02 Comm | 0.017488 | 0.017488 | 0.017488 | 0.0 | 3.29 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.04953 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 87 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 : 777858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777858 -388.63228 -388.63228 258.53362 208.8292 81.737717 485.03395 -388.63228 0 777900 -388.63925 -388.63925 15.664713 -33.753435 84.241444 -3.4938708 -388.63925 0 778000 -388.64048 -388.64048 3.9920009 5.9819693 4.0288243 1.9652092 -388.64048 0 778100 -388.64052 -388.64052 1.1600564 1.9543579 0.3042679 1.2215433 -388.64052 0 778200 -388.64053 -388.64053 0.065387901 0.029181259 0.094140879 0.072841566 -388.64053 0 778300 -388.64053 -388.64053 0.00014393234 0.0046050037 -0.00071557083 -0.0034576359 -388.64053 0 778400 -388.64053 -388.64053 1.1205246e-05 -1.1606213e-06 5.0826767e-06 2.9693682e-05 -388.64053 0 778465 -388.64053 -388.64053 9.062976e-07 -4.8695727e-08 1.1690013e-06 1.5985873e-06 -388.64053 0 Loop time of 0.594403 on 1 procs for 607 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 = -388.632276611 -388.640525935 -388.640525935 Force two-norm initial, final = 0.676838 9.70334e-09 Force max component initial, final = 0.586252 2.54299e-09 Final line search alpha, max atom move = 1 2.54299e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4565 | 0.4565 | 0.4565 | 0.0 | 76.80 Neigh | 0.063218 | 0.063218 | 0.063218 | 0.0 | 10.64 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 3.35 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.10 Other | | 0.05403 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 128 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778465 -388.61088 -388.61088 281.91714 324.9157 104.07717 416.75854 -388.61088 0 778500 -388.61703 -388.61703 1.6483174 -12.587957 -0.88592603 18.418835 -388.61703 0 778600 -388.61798 -388.61798 -23.656321 -13.826006 -22.403559 -34.739398 -388.61798 0 778700 -388.61802 -388.61802 4.5433422 4.5517228 4.6277467 4.4505569 -388.61802 0 778800 -388.61802 -388.61802 -2.8916764 -5.6296949 -4.3993862 1.3540519 -388.61802 0 778900 -388.61802 -388.61802 -1.8960043 -1.4670086 -2.8873655 -1.3336387 -388.61802 0 779000 -388.61802 -388.61802 -0.32432769 -0.64587319 -0.095256838 -0.23185304 -388.61802 0 779100 -388.61802 -388.61802 -0.068432462 -0.1140375 -0.044109212 -0.047150672 -388.61802 0 779200 -388.61802 -388.61802 -0.032065462 -0.03097174 -0.030560738 -0.034663909 -388.61802 0 779300 -388.61802 -388.61802 0.00095456138 0.00098304614 0.0013238974 0.00055674064 -388.61802 0 779398 -388.61802 -388.61802 9.3200577e-07 2.730884e-06 -9.6360402e-07 1.0287374e-06 -388.61802 0 Loop time of 0.930032 on 1 procs for 933 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 = -388.610883233 -388.618022766 -388.618022766 Force two-norm initial, final = 0.672295 3.83984e-09 Force max component initial, final = 0.504273 3.30734e-09 Final line search alpha, max atom move = 1 3.30734e-09 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68054 | 0.68054 | 0.68054 | 0.0 | 73.17 Neigh | 0.13566 | 0.13566 | 0.13566 | 0.0 | 14.59 Comm | 0.032933 | 0.032933 | 0.032933 | 0.0 | 3.54 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.11 Other | | 0.07972 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 292 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779398 -388.60712 -388.60712 240.35667 335.91196 91.647829 293.51021 -388.60712 0 779400 -388.60722 -388.60722 -4.5930991 -32.211641 41.152125 -22.719781 -388.60722 0 779500 -388.61042 -388.61042 -20.109869 -19.366023 -19.849893 -21.113691 -388.61042 0 779600 -388.61043 -388.61043 4.4668302 5.3705208 5.1537853 2.8761844 -388.61043 0 779700 -388.61043 -388.61043 0.13077254 -0.29785588 0.070215061 0.61995843 -388.61043 0 779800 -388.61043 -388.61043 -0.17631611 -0.051407837 -0.22324507 -0.25429544 -388.61043 0 779900 -388.61043 -388.61043 -0.011855112 -0.020940461 -0.033543598 0.018918724 -388.61043 0 779986 -388.61043 -388.61043 -0.0041451481 -0.0041085361 -0.0033199453 -0.0050069629 -388.61043 0 Loop time of 0.527239 on 1 procs for 588 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 = -388.607115178 -388.610428167 -388.610428167 Force two-norm initial, final = 0.562105 2.09751e-05 Force max component initial, final = 0.406915 6.06582e-06 Final line search alpha, max atom move = 1 6.06582e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41679 | 0.41679 | 0.41679 | 0.0 | 79.05 Neigh | 0.042773 | 0.042773 | 0.042773 | 0.0 | 8.11 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 3.32 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.11 Other | | 0.04944 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15370 ave 15370 max 15370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15370 Ave neighs/atom = 132.5 Neighbor list builds = 96 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779986 -388.60757 -388.60757 158.9265 252.18427 54.969662 169.62558 -388.60757 0 780000 -388.60825 -388.60825 -0.34441849 -18.524413 -6.1491268 23.640284 -388.60825 0 780100 -388.60861 -388.60861 -5.4304363 -4.669436 3.3741722 -14.996045 -388.60861 0 780200 -388.60862 -388.60862 -6.5434412 -6.0399766 -5.527226 -8.0631208 -388.60862 0 780300 -388.60862 -388.60862 -0.92828451 -0.782353 -1.1654273 -0.83707321 -388.60862 0 780400 -388.60862 -388.60862 -1.8498091 -2.0144995 -1.7818632 -1.7530646 -388.60862 0 780500 -388.60862 -388.60862 -0.66103685 -1.4720027 -0.205002 -0.30610585 -388.60862 0 780600 -388.60862 -388.60862 -0.039310246 0.074432498 -0.093758278 -0.098604956 -388.60862 0 780700 -388.60862 -388.60862 -0.13295186 -0.14495041 -0.054605557 -0.19929963 -388.60862 0 780800 -388.60862 -388.60862 0.00040020659 0.0002124617 0.00033658263 0.00065157546 -388.60862 0 780900 -388.60862 -388.60862 -1.1558106e-05 8.6410106e-05 -5.2201445e-05 -6.8882978e-05 -388.60862 0 781000 -388.60862 -388.60862 -1.2000868e-06 -1.5269023e-06 -1.7523668e-06 -3.209914e-07 -388.60862 0 781100 -388.60862 -388.60862 -8.9775147e-09 1.0141201e-08 -2.6084914e-08 -1.0988831e-08 -388.60862 0 781200 -388.60862 -388.60862 -1.0204317e-08 -1.0465064e-08 -1.3145574e-08 -7.0023144e-09 -388.60862 0 781211 -388.60862 -388.60862 1.9235419e-08 1.2231639e-08 1.5041075e-08 3.0433542e-08 -388.60862 0 Loop time of 1.03482 on 1 procs for 1225 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 = -388.607566874 -388.608623336 -388.608623336 Force two-norm initial, final = 0.378957 4.69153e-11 Force max component initial, final = 0.305745 3.69003e-11 Final line search alpha, max atom move = 1 3.69003e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87036 | 0.87036 | 0.87036 | 0.0 | 84.11 Neigh | 0.028098 | 0.028098 | 0.028098 | 0.0 | 2.72 Comm | 0.03229 | 0.03229 | 0.03229 | 0.0 | 3.12 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.03 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.12 Other | | 0.1025 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15378 ave 15378 max 15378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15378 Ave neighs/atom = 132.569 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781211 -388.60814 -388.60814 56.72929 102.27777 13.564228 54.34587 -388.60814 0 781300 -388.60825 -388.60825 -0.039154471 0.13500814 -0.019098745 -0.2333728 -388.60825 0 781400 -388.60825 -388.60825 -0.0017662151 -0.01903561 -0.00015343693 0.013890402 -388.60825 0 781500 -388.60825 -388.60825 0.0047107859 0.0049270153 0.0045110347 0.0046943076 -388.60825 0 781600 -388.60825 -388.60825 3.6175593e-07 -2.6231318e-05 2.597921e-05 1.3373752e-06 -388.60825 0 781700 -388.60825 -388.60825 5.6884772e-09 3.8372677e-09 4.2958408e-09 8.932323e-09 -388.60825 0 781800 -388.60825 -388.60825 -3.0295141e-09 1.0353928e-08 3.7897173e-08 -5.7339644e-08 -388.60825 0 781862 -388.60825 -388.60825 -1.5464299e-09 -1.615212e-09 -1.5221738e-09 -1.5019039e-09 -388.60825 0 Loop time of 0.536009 on 1 procs for 651 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 = -388.608141917 -388.608253804 -388.608253804 Force two-norm initial, final = 0.142594 6.40592e-12 Force max component initial, final = 0.124062 1.95939e-12 Final line search alpha, max atom move = 1 1.95939e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45259 | 0.45259 | 0.45259 | 0.0 | 84.44 Neigh | 0.010392 | 0.010392 | 0.010392 | 0.0 | 1.94 Comm | 0.01696 | 0.01696 | 0.01696 | 0.0 | 3.16 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.12 Other | | 0.0553 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 781862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781862 -388.60841 -388.60841 -41.837558 -62.860294 -22.227617 -40.424763 -388.60841 0 781900 -388.60846 -388.60846 -2.1928148 -4.1055029 1.1196213 -3.5925628 -388.60846 0 782000 -388.60847 -388.60847 0.061221643 0.032405191 0.071182268 0.080077471 -388.60847 0 782100 -388.60847 -388.60847 0.016495158 0.016377367 0.017491952 0.015616155 -388.60847 0 782200 -388.60847 -388.60847 0.0016957771 0.01054433 0.0021163161 -0.0075733146 -388.60847 0 782300 -388.60847 -388.60847 -0.00017681646 -0.00017557483 -0.00014095197 -0.00021392259 -388.60847 0 782400 -388.60847 -388.60847 8.1633818e-09 2.0653347e-08 8.6246733e-09 -4.7878751e-09 -388.60847 0 782500 -388.60847 -388.60847 -1.5792332e-09 -1.805204e-09 2.2161247e-10 -3.154108e-09 -388.60847 0 782554 -388.60847 -388.60847 -6.9437107e-09 -5.1094769e-09 -9.2058469e-09 -6.5158083e-09 -388.60847 0 Loop time of 0.638005 on 1 procs for 692 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 = -388.608414345 -388.608473051 -388.608473051 Force two-norm initial, final = 0.0954629 1.84093e-11 Force max component initial, final = 0.0762622 1.11669e-11 Final line search alpha, max atom move = 1 1.11669e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54309 | 0.54309 | 0.54309 | 0.0 | 85.12 Neigh | 0.0079174 | 0.0079174 | 0.0079174 | 0.0 | 1.24 Comm | 0.020163 | 0.020163 | 0.020163 | 0.0 | 3.16 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.13 Other | | 0.06587 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782554 -388.60911 -388.60911 -139.37469 -214.10078 -61.40612 -142.61717 -388.60911 0 782600 -388.60986 -388.60986 -4.2156323 -2.821723 -2.4232547 -7.4019192 -388.60986 0 782700 -388.60989 -388.60989 1.2082575 -0.0831074 1.3819335 2.3259462 -388.60989 0 782800 -388.6099 -388.6099 1.0072106 1.9790226 0.36396785 0.67864131 -388.6099 0 782900 -388.6099 -388.6099 -0.077299811 -0.76471206 0.3961999 0.13661272 -388.6099 0 783000 -388.6099 -388.6099 0.082200912 -0.028029431 0.063802745 0.21082942 -388.6099 0 783100 -388.6099 -388.6099 0.02280858 -0.12447356 0.025403254 0.16749604 -388.6099 0 783200 -388.6099 -388.6099 0.019530146 -0.06992108 0.0080974761 0.12041404 -388.6099 0 783300 -388.6099 -388.6099 -1.6221297e-05 -0.00021372802 0.00031892169 -0.00015385756 -388.6099 0 783400 -388.6099 -388.6099 -0.00030723174 -0.00028916561 -0.00027780097 -0.00035472865 -388.6099 0 783500 -388.6099 -388.6099 1.2066955e-08 -5.1465045e-07 7.3584179e-07 -1.8499048e-07 -388.6099 0 783600 -388.6099 -388.6099 -4.4094123e-08 -4.3130046e-08 -6.7615897e-08 -2.1536427e-08 -388.6099 0 783601 -388.6099 -388.6099 2.0765261e-09 2.119749e-09 7.6325793e-09 -3.52275e-09 -388.6099 0 Loop time of 0.879143 on 1 procs for 1047 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 = -388.60911046 -388.609901185 -388.609901185 Force two-norm initial, final = 0.324241 2.97607e-11 Force max component initial, final = 0.259715 9.25366e-12 Final line search alpha, max atom move = 1 9.25366e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73683 | 0.73683 | 0.73683 | 0.0 | 83.81 Neigh | 0.027268 | 0.027268 | 0.027268 | 0.0 | 3.10 Comm | 0.029042 | 0.029042 | 0.029042 | 0.0 | 3.30 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.12 Other | | 0.08473 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783601 -388.61344 -388.61344 -202.61347 -284.80799 -101.35226 -221.68014 -388.61344 0 783700 -388.61565 -388.61565 -8.8890406 -8.2598875 5.4727274 -23.879962 -388.61565 0 783800 -388.61567 -388.61567 0.0090006747 -0.082042165 0.04455184 0.06449235 -388.61567 0 783900 -388.61567 -388.61567 0.12663882 0.33671065 0.061642891 -0.018437092 -388.61567 0 784000 -388.61567 -388.61567 -0.0055810343 -0.006508916 -0.0067175254 -0.0035166614 -388.61567 0 784070 -388.61567 -388.61567 -0.012877497 -0.023447565 -0.0096974017 -0.0054875242 -388.61567 0 Loop time of 0.434824 on 1 procs for 469 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 = -388.613444184 -388.615671402 -388.615671402 Force two-norm initial, final = 0.461953 3.14992e-05 Force max component initial, final = 0.34533 2.84152e-05 Final line search alpha, max atom move = 1 2.84152e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34409 | 0.34409 | 0.34409 | 0.0 | 79.13 Neigh | 0.036089 | 0.036089 | 0.036089 | 0.0 | 8.30 Comm | 0.014739 | 0.014739 | 0.014739 | 0.0 | 3.39 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.0393 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 784070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784070 -388.62723 -388.62723 -227.86172 -266.60185 -136.69406 -280.28923 -388.62723 0 784100 -388.63063 -388.63063 -11.013898 3.350872 38.900553 -75.29312 -388.63063 0 784200 -388.63177 -388.63177 25.061267 20.024181 27.649973 27.509647 -388.63177 0 784300 -388.63179 -388.63179 -0.8638306 2.297408 -0.92647384 -3.9624259 -388.63179 0 784400 -388.63179 -388.63179 0.69413999 1.1539676 0.75597147 0.17248085 -388.63179 0 784500 -388.63179 -388.63179 0.014956231 -0.10216007 0.10719032 0.039838448 -388.63179 0 784600 -388.63179 -388.63179 0.045305148 0.04031143 0.05441179 0.041192225 -388.63179 0 784700 -388.63179 -388.63179 0.0010060172 0.0013292672 0.00077048797 0.00091829635 -388.63179 0 784800 -388.63179 -388.63179 0.00062670929 0.00063684244 0.00057083692 0.0006724485 -388.63179 0 784900 -388.63179 -388.63179 -3.0955307e-09 -9.2712649e-10 -2.3223167e-08 1.4863701e-08 -388.63179 0 785000 -388.63179 -388.63179 7.9978851e-10 -2.5130656e-09 9.4597127e-09 -4.5472815e-09 -388.63179 0 785027 -388.63179 -388.63179 7.5271246e-09 9.6064385e-09 5.6180003e-09 7.3569352e-09 -388.63179 0 Loop time of 0.857313 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.627225973 -388.631789508 -388.631789508 Force two-norm initial, final = 0.512311 1.76111e-11 Force max component initial, final = 0.339605 1.16296e-11 Final line search alpha, max atom move = 1 1.16296e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68624 | 0.68624 | 0.68624 | 0.0 | 80.04 Neigh | 0.062285 | 0.062285 | 0.062285 | 0.0 | 7.27 Comm | 0.029359 | 0.029359 | 0.029359 | 0.0 | 3.42 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.11 Other | | 0.07829 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 136 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 : 785027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785027 -388.65904 -388.65904 -243.21332 -200.94638 -146.10989 -382.58369 -388.65904 0 785100 -388.66798 -388.66798 -23.380337 16.408417 -60.115055 -26.434374 -388.66798 0 785200 -388.66825 -388.66825 -0.87725254 1.2726611 -0.76044406 -3.1439747 -388.66825 0 785300 -388.66826 -388.66826 0.082348891 0.77739959 0.73313828 -1.2634912 -388.66826 0 785400 -388.66826 -388.66826 0.248218 -1.2703517 0.58662289 1.4283828 -388.66826 0 785500 -388.66826 -388.66826 0.013253483 0.010205141 0.024982398 0.0045729089 -388.66826 0 785600 -388.66826 -388.66826 -7.842316e-05 3.4635657e-06 -0.0002919632 5.3230159e-05 -388.66826 0 785700 -388.66826 -388.66826 -3.3392856e-08 -2.0070133e-06 4.3660933e-06 -2.4592586e-06 -388.66826 0 785800 -388.66826 -388.66826 8.7974281e-08 8.3208875e-08 9.0198818e-08 9.051515e-08 -388.66826 0 785872 -388.66826 -388.66826 -5.7282045e-10 -1.4903597e-10 -5.684531e-10 -1.0009723e-09 -388.66826 0 Loop time of 0.774868 on 1 procs for 845 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 = -388.659043547 -388.668264399 -388.668264399 Force two-norm initial, final = 0.577875 3.52598e-12 Force max component initial, final = 0.463097 1.21168e-12 Final line search alpha, max atom move = 1 1.21168e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6211 | 0.6211 | 0.6211 | 0.0 | 80.15 Neigh | 0.055132 | 0.055132 | 0.055132 | 0.0 | 7.11 Comm | 0.026155 | 0.026155 | 0.026155 | 0.0 | 3.38 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.10 Other | | 0.07152 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 116 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785872 -388.72214 -388.72214 -269.93327 -140.70162 -125.83251 -543.26569 -388.72214 0 785900 -388.73079 -388.73079 69.317333 313.44048 -34.144823 -71.343658 -388.73079 0 786000 -388.7331 -388.7331 0.15905007 -4.4910423 -3.2635378 8.2317302 -388.7331 0 786100 -388.73316 -388.73316 -0.87695919 0.22522618 -1.8462329 -1.0098708 -388.73316 0 786200 -388.73316 -388.73316 -0.21453131 -0.57530704 0.29481315 -0.36310003 -388.73316 0 786300 -388.73316 -388.73316 -0.059581947 -0.0760036 -0.024896719 -0.077845521 -388.73316 0 786400 -388.73316 -388.73316 -6.5668521e-06 3.1198568e-05 -3.5473594e-05 -1.5425531e-05 -388.73316 0 786500 -388.73316 -388.73316 -5.7672744e-08 4.0635295e-08 -1.2077169e-07 -9.288184e-08 -388.73316 0 786600 -388.73316 -388.73316 -1.5871716e-08 -1.5955951e-08 -1.4193466e-08 -1.7465731e-08 -388.73316 0 786649 -388.73316 -388.73316 -4.4960259e-09 -5.7006082e-09 -4.6602723e-09 -3.1271972e-09 -388.73316 0 Loop time of 0.762921 on 1 procs for 777 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 = -388.722140718 -388.733164326 -388.733164326 Force two-norm initial, final = 0.724298 1.11274e-11 Force max component initial, final = 0.656712 6.88187e-12 Final line search alpha, max atom move = 1 6.88187e-12 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58856 | 0.58856 | 0.58856 | 0.0 | 77.15 Neigh | 0.077971 | 0.077971 | 0.077971 | 0.0 | 10.22 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 3.51 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.11 Other | | 0.06864 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15434 ave 15434 max 15434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15434 Ave neighs/atom = 133.052 Neighbor list builds = 181 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 : 786649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786649 -388.81195 -388.81195 -269.66971 -71.637858 -104.583 -632.78827 -388.81195 0 786700 -388.82038 -388.82038 -4.4500078 -2.9135196 -14.429743 3.9932391 -388.82038 0 786800 -388.82085 -388.82085 -0.089111698 -1.9187081 -0.74488271 2.3962557 -388.82085 0 786900 -388.82085 -388.82085 -1.6802361 -3.1006402 -1.4335613 -0.50650685 -388.82085 0 787000 -388.82085 -388.82085 0.20909946 0.52439682 0.12216008 -0.019258531 -388.82085 0 787100 -388.82085 -388.82085 -5.9399529e-05 0.00054649152 1.0754605e-05 -0.00073544471 -388.82085 0 787200 -388.82085 -388.82085 5.1942644e-06 6.3625113e-06 1.6812431e-05 -7.5921494e-06 -388.82085 0 787300 -388.82085 -388.82085 1.0500296e-06 9.9994241e-07 8.3939803e-07 1.3107485e-06 -388.82085 0 787400 -388.82085 -388.82085 -4.3421288e-09 3.298967e-08 -3.853583e-08 -7.480226e-09 -388.82085 0 787476 -388.82085 -388.82085 -4.5919329e-10 -9.2996809e-10 -9.5652637e-10 5.0891459e-10 -388.82085 0 Loop time of 0.780125 on 1 procs for 827 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 = -388.81195476 -388.820854908 -388.820854908 Force two-norm initial, final = 0.810562 3.11767e-12 Force max component initial, final = 0.764029 1.15391e-12 Final line search alpha, max atom move = 1 1.15391e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62722 | 0.62722 | 0.62722 | 0.0 | 80.40 Neigh | 0.052364 | 0.052364 | 0.052364 | 0.0 | 6.71 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 3.32 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.11 Other | | 0.07357 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 116 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787476 -388.91697 -388.91697 -292.8417 -71.830208 -113.61872 -693.07616 -388.91697 0 787500 -388.92419 -388.92419 -2.7205782 -45.909692 39.010301 -1.2623436 -388.92419 0 787600 -388.92555 -388.92555 15.178437 28.593856 9.3972948 7.5441601 -388.92555 0 787700 -388.92557 -388.92557 5.3272933 4.6225119 5.5271046 5.8322633 -388.92557 0 787800 -388.92557 -388.92557 -0.76462018 -0.51006977 -0.313106 -1.4706848 -388.92557 0 787900 -388.92558 -388.92558 -0.048716781 -0.20508659 0.036712643 0.022223608 -388.92558 0 788000 -388.92558 -388.92558 -0.066310202 -0.082148414 -0.038702288 -0.078079905 -388.92558 0 788100 -388.92558 -388.92558 -0.0071214361 -0.011721352 -0.00069323929 -0.0089497174 -388.92558 0 788200 -388.92558 -388.92558 2.5504818e-06 -9.2862036e-05 -9.2795701e-05 0.00019330918 -388.92558 0 788242 -388.92558 -388.92558 -2.5819181e-07 -1.8671863e-06 1.0809634e-06 1.1647538e-08 -388.92558 0 Loop time of 0.6912 on 1 procs for 766 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.916969367 -388.925575831 -388.925575831 Force two-norm initial, final = 0.887099 2.12994e-08 Force max component initial, final = 0.836116 4.92651e-09 Final line search alpha, max atom move = 0.5 2.46326e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55747 | 0.55747 | 0.55747 | 0.0 | 80.65 Neigh | 0.044676 | 0.044676 | 0.044676 | 0.0 | 6.46 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 3.26 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.03 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.11 Other | | 0.06554 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 91 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788242 -389.03363 -389.03363 -298.92543 -62.682128 -110.92335 -723.17081 -389.03363 0 788300 -389.04214 -389.04214 2.5572528 8.0924603 -0.26534538 -0.15535659 -389.04214 0 788400 -389.04226 -389.04226 -0.25857306 -2.2742647 0.69102837 0.80751717 -389.04226 0 788500 -389.04226 -389.04226 0.0087658427 -0.034190105 0.04807319 0.012414443 -389.04226 0 788600 -389.04226 -389.04226 0.00063271568 0.0019587452 0.0026631638 -0.002723762 -389.04226 0 788700 -389.04226 -389.04226 1.7405425e-07 -9.9836784e-07 1.3089711e-06 2.1155953e-07 -389.04226 0 788800 -389.04226 -389.04226 -1.5212761e-09 -9.0050252e-10 5.3537852e-10 -4.1987043e-09 -389.04226 0 788862 -389.04226 -389.04226 -9.5701286e-10 -7.3277847e-10 9.0454896e-09 -1.118375e-08 -389.04226 0 Loop time of 0.581837 on 1 procs for 620 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.033629742 -389.042263683 -389.042263683 Force two-norm initial, final = 0.925785 2.27502e-11 Force max component initial, final = 0.87181 1.34858e-11 Final line search alpha, max atom move = 1 1.34858e-11 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47364 | 0.47364 | 0.47364 | 0.0 | 81.40 Neigh | 0.034309 | 0.034309 | 0.034309 | 0.0 | 5.90 Comm | 0.018596 | 0.018596 | 0.018596 | 0.0 | 3.20 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.11 Other | | 0.05451 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788862 -389.15644 -389.15644 -277.84364 -38.827448 -89.753569 -704.94989 -389.15644 0 788900 -389.16429 -389.16429 0.15860071 -22.23607 11.078398 11.633475 -389.16429 0 789000 -389.16457 -389.16457 -3.9960759 -0.90994462 -3.6555948 -7.4226883 -389.16457 0 789100 -389.16458 -389.16458 2.670195 2.6720248 2.1089598 3.2296005 -389.16458 0 789200 -389.16458 -389.16458 -0.21039076 -0.95044372 -0.053368294 0.37263974 -389.16458 0 789300 -389.16458 -389.16458 0.038721516 0.026744432 0.055490742 0.033929373 -389.16458 0 789400 -389.16458 -389.16458 3.8318803e-05 0.00092656001 0.00052264201 -0.0013342456 -389.16458 0 789500 -389.16458 -389.16458 -7.4338468e-06 -8.8293735e-07 -3.3831338e-05 1.2412735e-05 -389.16458 0 789600 -389.16458 -389.16458 -5.4117587e-08 -2.4919538e-08 -1.2176112e-07 -1.5672107e-08 -389.16458 0 789683 -389.16458 -389.16458 2.918007e-08 5.3030276e-08 7.7330353e-08 -4.2820418e-08 -389.16458 0 Loop time of 0.742849 on 1 procs for 821 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 = -389.156435545 -389.164576144 -389.164576144 Force two-norm initial, final = 0.903159 1.26064e-10 Force max component initial, final = 0.849344 9.31315e-11 Final line search alpha, max atom move = 1 9.31315e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59418 | 0.59418 | 0.59418 | 0.0 | 79.99 Neigh | 0.056427 | 0.056427 | 0.056427 | 0.0 | 7.60 Comm | 0.024177 | 0.024177 | 0.024177 | 0.0 | 3.25 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.11 Other | | 0.06703 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 124 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789683 -389.2767 -389.2767 -239.98555 -47.957334 -47.987515 -624.0118 -389.2767 0 789700 -389.28285 -389.28285 -131.83145 45.477399 -96.582574 -344.38919 -389.28285 0 789800 -389.2834 -389.2834 2.0554261 -0.51355785 -0.89082354 7.5706596 -389.2834 0 789900 -389.28343 -389.28343 2.1468913 2.8144636 1.6490371 1.9771733 -389.28343 0 790000 -389.28343 -389.28343 -0.23276123 -0.89950575 -0.23847688 0.43969893 -389.28343 0 790100 -389.28343 -389.28343 0.0020580783 0.01453756 0.0043952665 -0.012758591 -389.28343 0 790200 -389.28343 -389.28343 0.00017788549 0.00029092302 0.00028076224 -3.802879e-05 -389.28343 0 790300 -389.28343 -389.28343 4.2093024e-07 8.1454143e-07 -8.5913562e-07 1.3073849e-06 -389.28343 0 790400 -389.28343 -389.28343 1.5333218e-07 -3.1239862e-07 5.0063272e-07 2.7176244e-07 -389.28343 0 790500 -389.28343 -389.28343 -3.9413961e-08 -3.665405e-08 -3.8456669e-08 -4.3131166e-08 -389.28343 0 790535 -389.28343 -389.28343 -2.4951614e-10 -1.774617e-10 -8.462034e-10 2.7511668e-10 -389.28343 0 Loop time of 0.849568 on 1 procs for 852 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 = -389.276695358 -389.283429492 -389.283429492 Force two-norm initial, final = 0.803733 4.06698e-12 Force max component initial, final = 0.751487 1.01872e-12 Final line search alpha, max atom move = 1 1.01872e-12 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65094 | 0.65094 | 0.65094 | 0.0 | 76.62 Neigh | 0.093374 | 0.093374 | 0.093374 | 0.0 | 10.99 Comm | 0.028453 | 0.028453 | 0.028453 | 0.0 | 3.35 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.11 Other | | 0.07568 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 194 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 : 790535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790535 -389.38567 -389.38567 -225.8246 -109.29511 -13.962616 -554.21609 -389.38567 0 790600 -389.39113 -389.39113 -2.4734932 -21.432428 -8.4247347 22.436683 -389.39113 0 790700 -389.39121 -389.39121 0.38382008 0.3661469 0.41293696 0.37237638 -389.39121 0 790800 -389.39121 -389.39121 0.023659541 0.016624352 0.015717671 0.0386366 -389.39121 0 790891 -389.39121 -389.39121 0.00023822761 9.2463388e-05 0.00044969795 0.00017252151 -389.39121 0 Loop time of 0.345241 on 1 procs for 356 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 = -389.385665951 -389.391211157 -389.391211157 Force two-norm initial, final = 0.726221 1.05734e-05 Force max component initial, final = 0.667209 2.43296e-06 Final line search alpha, max atom move = 1 2.43296e-06 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25596 | 0.25596 | 0.25596 | 0.0 | 74.14 Neigh | 0.047533 | 0.047533 | 0.047533 | 0.0 | 13.77 Comm | 0.012045 | 0.012045 | 0.012045 | 0.0 | 3.49 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.11 Other | | 0.02928 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 790891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790891 -389.47709 -389.47709 -189.86475 -156.75513 21.590442 -434.42956 -389.47709 0 790900 -389.48028 -389.48028 -56.940445 -182.50035 49.37232 -37.693306 -389.48028 0 791000 -389.48078 -389.48078 0.44469023 0.78105011 0.092994107 0.46002647 -389.48078 0 791100 -389.48078 -389.48078 0.014218133 -0.0010895678 0.031495919 0.012248048 -389.48078 0 791200 -389.48078 -389.48078 0.0043034479 -0.015118609 0.020118625 0.0079103276 -389.48078 0 791300 -389.48078 -389.48078 -6.0816351e-05 -4.2165304e-05 -8.1484044e-05 -5.8799706e-05 -389.48078 0 791400 -389.48078 -389.48078 -8.4919008e-09 -8.1421248e-09 -4.5394633e-09 -1.2794114e-08 -389.48078 0 791410 -389.48078 -389.48078 -5.5308401e-08 -5.8358902e-08 1.9021824e-08 -1.2658812e-07 -389.48078 0 Loop time of 0.458142 on 1 procs for 519 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 = -389.477093589 -389.480779513 -389.480779513 Force two-norm initial, final = 0.595239 1.70095e-10 Force max component initial, final = 0.522852 1.52377e-10 Final line search alpha, max atom move = 1 1.52377e-10 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37601 | 0.37601 | 0.37601 | 0.0 | 82.07 Neigh | 0.024108 | 0.024108 | 0.024108 | 0.0 | 5.26 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 3.16 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00050497 | 0.00050497 | 0.00050497 | 0.0 | 0.11 Other | | 0.04288 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791410 -389.54468 -389.54468 -135.42182 -166.67442 51.671218 -291.26226 -389.54468 0 791500 -389.54663 -389.54663 0.17108042 0.39071482 1.0070777 -0.88455127 -389.54663 0 791600 -389.54663 -389.54663 0.1225698 -0.036255099 0.21214065 0.19182385 -389.54663 0 791700 -389.54663 -389.54663 0.0001289591 -0.018709679 0.017462109 0.0016344475 -389.54663 0 791784 -389.54663 -389.54663 -3.3569964e-06 -0.00095264167 0.00094457229 -2.0016157e-06 -389.54663 0 Loop time of 0.367716 on 1 procs for 374 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 = -389.544677513 -389.546629549 -389.546629549 Force two-norm initial, final = 0.436404 1.62346e-06 Force max component initial, final = 0.350465 1.14619e-06 Final line search alpha, max atom move = 1 1.14619e-06 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30159 | 0.30159 | 0.30159 | 0.0 | 82.02 Neigh | 0.018551 | 0.018551 | 0.018551 | 0.0 | 5.05 Comm | 0.011523 | 0.011523 | 0.011523 | 0.0 | 3.13 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.13 Other | | 0.03552 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 791784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791784 -389.58664 -389.58664 -67.14992 -130.60282 62.801166 -133.6481 -389.58664 0 791800 -389.58718 -389.58718 -59.579423 -64.04314 -63.723535 -50.971595 -389.58718 0 791900 -389.58722 -389.58722 0.019409107 0.04917634 0.035954364 -0.026903384 -389.58722 0 792000 -389.58722 -389.58722 -0.00062841969 0.00067385412 -0.001188341 -0.0013707721 -389.58722 0 792100 -389.58722 -389.58722 -7.5020814e-05 -0.00014261658 8.1915044e-05 -0.0001643609 -389.58722 0 792200 -389.58722 -389.58722 -2.1264476e-07 -2.3307428e-07 -2.6740578e-07 -1.3745421e-07 -389.58722 0 792300 -389.58722 -389.58722 -4.2490255e-08 -7.0975512e-08 -3.4007611e-08 -2.2487642e-08 -389.58722 0 792333 -389.58722 -389.58722 -1.3502396e-09 -1.7869091e-09 -4.6775583e-10 -1.7960539e-09 -389.58722 0 Loop time of 0.470905 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.586638144 -389.587218659 -389.587218659 Force two-norm initial, final = 0.251252 6.72012e-12 Force max component initial, final = 0.160787 2.16085e-12 Final line search alpha, max atom move = 1 2.16085e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40293 | 0.40293 | 0.40293 | 0.0 | 85.57 Neigh | 0.0066502 | 0.0066502 | 0.0066502 | 0.0 | 1.41 Comm | 0.014342 | 0.014342 | 0.014342 | 0.0 | 3.05 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.04632 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 792333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792333 -389.60403 -389.60403 -2.3711031 -67.387576 66.983713 -6.7094461 -389.60403 0 792400 -389.60407 -389.60407 0.074888723 0.092887013 0.62273355 -0.49095439 -389.60407 0 792500 -389.60407 -389.60407 -0.032725442 -0.19279533 -0.058719629 0.15333863 -389.60407 0 792600 -389.60407 -389.60407 0.0017699 -0.012797983 0.027495419 -0.0093877363 -389.60407 0 792700 -389.60407 -389.60407 0.0024259067 0.0054795428 -0.022046408 0.023844585 -389.60407 0 792800 -389.60407 -389.60407 1.1853994e-06 1.557204e-06 2.0056539e-06 -6.6595491e-09 -389.60407 0 792900 -389.60407 -389.60407 8.9178614e-10 4.4884618e-08 3.2569255e-08 -7.4778515e-08 -389.60407 0 793000 -389.60407 -389.60407 2.2827569e-08 1.1205282e-08 3.2032614e-08 2.5244811e-08 -389.60407 0 793094 -389.60407 -389.60407 -2.6966112e-09 -3.2379912e-09 -2.7178876e-09 -2.133955e-09 -389.60407 0 Loop time of 0.638621 on 1 procs for 761 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 = -389.604029704 -389.604066555 -389.604066555 Force two-norm initial, final = 0.116479 6.42325e-12 Force max component initial, final = 0.0810642 3.89557e-12 Final line search alpha, max atom move = 1 3.89557e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55367 | 0.55367 | 0.55367 | 0.0 | 86.70 Neigh | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.11 Comm | 0.019292 | 0.019292 | 0.019292 | 0.0 | 3.02 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.12 Other | | 0.06405 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793094 -389.59907 -389.59907 30.257372 -25.436893 64.501706 51.707303 -389.59907 0 793100 -389.5991 -389.5991 -4.1738262 -10.303107 1.2975301 -3.5159015 -389.5991 0 793200 -389.59911 -389.59911 -0.34236909 -0.19395723 -1.2663036 0.43315357 -389.59911 0 793300 -389.59911 -389.59911 -0.68623169 -0.57728295 -1.0790682 -0.4023439 -389.59911 0 793400 -389.59911 -389.59911 -0.10115078 -0.059740408 -0.36192783 0.11821589 -389.59911 0 793500 -389.59911 -389.59911 0.00165418 -0.0016129994 -0.0065159658 0.013091505 -389.59911 0 793575 -389.59911 -389.59911 -5.5993808e-05 -6.3012338e-05 -4.6722964e-05 -5.8246122e-05 -389.59911 0 Loop time of 0.405138 on 1 procs for 481 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 = -389.599073836 -389.599110874 -389.599110874 Force two-norm initial, final = 0.105556 1.59167e-07 Force max component initial, final = 0.0775923 7.58094e-08 Final line search alpha, max atom move = 1 7.58094e-08 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34873 | 0.34873 | 0.34873 | 0.0 | 86.08 Neigh | 0.003454 | 0.003454 | 0.003454 | 0.0 | 0.85 Comm | 0.012196 | 0.012196 | 0.012196 | 0.0 | 3.01 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.11 Other | | 0.04021 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793575 -389.57472 -389.57472 40.068376 -30.128609 69.347014 80.986724 -389.57472 0 793600 -389.57489 -389.57489 -1.3721431 -5.6371576 -8.399111 9.9198394 -389.57489 0 793700 -389.5749 -389.5749 0.02922661 -0.16725215 0.26806596 -0.013133979 -389.5749 0 793800 -389.5749 -389.5749 -0.07744332 -0.09925646 -0.0017482387 -0.13132526 -389.5749 0 793900 -389.5749 -389.5749 0.016442745 -0.10801616 -0.0059642591 0.16330866 -389.5749 0 794000 -389.5749 -389.5749 0.0021277944 -0.0031951748 0.0049169343 0.0046616237 -389.5749 0 794100 -389.5749 -389.5749 -7.1365955e-06 -6.7394135e-06 -1.2646593e-05 -2.0237797e-06 -389.5749 0 794200 -389.5749 -389.5749 -6.9197547e-08 -7.2976019e-08 -7.6309773e-08 -5.8306848e-08 -389.5749 0 794271 -389.5749 -389.5749 -5.4970521e-09 -7.887075e-09 1.6797746e-08 -2.5401828e-08 -389.5749 0 Loop time of 0.61088 on 1 procs for 696 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 = -389.574716393 -389.574900662 -389.574900662 Force two-norm initial, final = 0.142114 3.8423e-11 Force max component initial, final = 0.0974265 3.05576e-11 Final line search alpha, max atom move = 1 3.05576e-11 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51757 | 0.51757 | 0.51757 | 0.0 | 84.73 Neigh | 0.012916 | 0.012916 | 0.012916 | 0.0 | 2.11 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 3.05 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.17 Other | | 0.06058 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794271 -389.53716 -389.53716 23.602831 -76.068457 86.183761 60.69319 -389.53716 0 794300 -389.53744 -389.53744 -4.0061269 -4.1418476 -4.4237327 -3.4528004 -389.53744 0 794400 -389.53744 -389.53744 -0.21171818 -0.19049728 -0.25252645 -0.1921308 -389.53744 0 794490 -389.53744 -389.53744 0.011422332 0.0098823539 0.0053487989 0.019035842 -389.53744 0 Loop time of 0.17993 on 1 procs for 219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537162173 -389.537440385 -389.537440385 Force two-norm initial, final = 0.169271 2.79891e-05 Force max component initial, final = 0.103683 2.29005e-05 Final line search alpha, max atom move = 1 2.29005e-05 Iterations, force evaluations = 219 438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14881 | 0.14881 | 0.14881 | 0.0 | 82.70 Neigh | 0.0085626 | 0.0085626 | 0.0085626 | 0.0 | 4.76 Comm | 0.0056186 | 0.0056186 | 0.0056186 | 0.0 | 3.12 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.12 Other | | 0.01669 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794490 -389.4935 -389.4935 32.13677 -58.127509 96.314703 58.223115 -389.4935 0 794500 -389.49383 -389.49383 0.21271124 -0.65072355 0.17725911 1.1115982 -389.49383 0 794600 -389.49384 -389.49384 0.33695666 0.28371421 0.56118954 0.16596624 -389.49384 0 794700 -389.49384 -389.49384 0.021179279 0.0052644593 0.032288963 0.025984415 -389.49384 0 794792 -389.49384 -389.49384 0.099015788 0.043950622 0.14246967 0.11062707 -389.49384 0 Loop time of 0.253558 on 1 procs for 302 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 = -389.493499215 -389.493843173 -389.493843173 Force two-norm initial, final = 0.169147 0.000229302 Force max component initial, final = 0.115874 0.000171392 Final line search alpha, max atom move = 1 0.000171392 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21515 | 0.21515 | 0.21515 | 0.0 | 84.85 Neigh | 0.005815 | 0.005815 | 0.005815 | 0.0 | 2.29 Comm | 0.0076106 | 0.0076106 | 0.0076106 | 0.0 | 3.00 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.02 Modify | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.13 Other | | 0.0246 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794792 -389.44929 -389.44929 95.291333 59.766556 97.757663 128.34978 -389.44929 0 794800 -389.44971 -389.44971 18.562124 21.018119 2.470548 32.197707 -389.44971 0 794900 -389.44976 -389.44976 1.0334314 0.86998167 1.1079379 1.1223746 -389.44976 0 795000 -389.44976 -389.44976 0.048341745 -0.054376262 0.17798519 0.021416304 -389.44976 0 795100 -389.44976 -389.44976 0.033595132 0.035700127 0.035904558 0.029180711 -389.44976 0 795116 -389.44976 -389.44976 0.0054999417 0.0083953628 0.010815489 -0.002711027 -389.44976 0 Loop time of 0.280791 on 1 procs for 324 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.449291048 -389.449762286 -389.449762286 Force two-norm initial, final = 0.221661 4.67694e-05 Force max component initial, final = 0.154421 1.30139e-05 Final line search alpha, max atom move = 1 1.30139e-05 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23681 | 0.23681 | 0.23681 | 0.0 | 84.34 Neigh | 0.0080791 | 0.0080791 | 0.0080791 | 0.0 | 2.88 Comm | 0.008631 | 0.008631 | 0.008631 | 0.0 | 3.07 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.03 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.11 Other | | 0.02688 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795116 -389.40907 -389.40907 218.50412 262.34456 99.070222 294.09757 -389.40907 0 795200 -389.41005 -389.41005 -7.4078133 -8.8943871 -5.118559 -8.210494 -389.41005 0 795300 -389.41005 -389.41005 -0.83465286 -0.69934003 -0.69806575 -1.1065528 -389.41005 0 795400 -389.41005 -389.41005 -0.56779966 -1.0625883 -1.2700274 0.62921674 -389.41005 0 795500 -389.41005 -389.41005 -0.02298744 -0.032039306 -0.021704365 -0.015218649 -389.41005 0 795600 -389.41005 -389.41005 0.00048356012 -0.00020534221 0.0021564887 -0.00050046611 -389.41005 0 795614 -389.41005 -389.41005 -0.00093451062 -0.0007471988 -0.0018169709 -0.00023936217 -389.41005 0 Loop time of 0.442812 on 1 procs for 498 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 = -389.409066485 -389.410054512 -389.410054512 Force two-norm initial, final = 0.498041 2.46343e-06 Force max component initial, final = 0.35388 2.18727e-06 Final line search alpha, max atom move = 1 2.18727e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36861 | 0.36861 | 0.36861 | 0.0 | 83.24 Neigh | 0.017325 | 0.017325 | 0.017325 | 0.0 | 3.91 Comm | 0.013909 | 0.013909 | 0.013909 | 0.0 | 3.14 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.11 Other | | 0.04237 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795614 -389.37485 -389.37485 286.84668 342.37334 89.307224 428.85946 -389.37485 0 795700 -389.37629 -389.37629 -9.3895729 -5.5706888 -13.037342 -9.5606876 -389.37629 0 795800 -389.37631 -389.37631 0.065642653 0.2115374 0.42164489 -0.43625433 -389.37631 0 795900 -389.37631 -389.37631 -0.2431912 -0.61114806 0.34791429 -0.46633982 -389.37631 0 796000 -389.37631 -389.37631 0.0076811348 -0.14390019 0.068495093 0.098448501 -389.37631 0 796100 -389.37631 -389.37631 -7.0902896e-06 -4.3772109e-05 -2.7764633e-05 5.0265873e-05 -389.37631 0 796200 -389.37631 -389.37631 -2.4253647e-05 -2.0655186e-05 -3.4497298e-05 -1.7608456e-05 -389.37631 0 796300 -389.37631 -389.37631 7.9421164e-11 -4.3532418e-09 1.9745488e-09 2.6169566e-09 -389.37631 0 796400 -389.37631 -389.37631 -5.1527443e-10 -3.3434177e-09 3.3215351e-09 -1.5239406e-09 -389.37631 0 796433 -389.37631 -389.37631 -1.2406166e-09 -2.7527087e-09 -1.1763453e-09 2.0720406e-10 -389.37631 0 Loop time of 0.735407 on 1 procs for 819 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 = -389.374851679 -389.376305516 -389.376305516 Force two-norm initial, final = 0.675905 4.23116e-12 Force max component initial, final = 0.516179 3.31342e-12 Final line search alpha, max atom move = 1 3.31342e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61095 | 0.61095 | 0.61095 | 0.0 | 83.08 Neigh | 0.028915 | 0.028915 | 0.028915 | 0.0 | 3.93 Comm | 0.022885 | 0.022885 | 0.022885 | 0.0 | 3.11 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.12 Other | | 0.07165 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796433 -389.34827 -389.34827 267.24306 270.22647 58.261998 473.24072 -389.34827 0 796500 -389.34965 -389.34965 -4.8582699 0.2958978 -10.024854 -4.8458536 -389.34965 0 796600 -389.34969 -389.34969 0.35099459 0.44728422 0.19033052 0.41536903 -389.34969 0 796700 -389.34969 -389.34969 0.15000236 -0.15734553 -0.075636228 0.68298885 -389.34969 0 796800 -389.34969 -389.34969 -0.079734967 -0.088822037 -0.021129612 -0.12925325 -389.34969 0 796900 -389.34969 -389.34969 -1.4451022e-05 0.0016581475 0.00013718906 -0.0018386897 -389.34969 0 797000 -389.34969 -389.34969 -1.2473374e-06 -1.5737595e-05 -3.5637914e-05 4.7633496e-05 -389.34969 0 797011 -389.34969 -389.34969 9.2549676e-05 0.00015767432 8.8549063e-05 3.1425648e-05 -389.34969 0 Loop time of 0.508562 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348268162 -389.349685833 -389.349685833 Force two-norm initial, final = 0.664689 2.65477e-07 Force max component initial, final = 0.569806 1.89877e-07 Final line search alpha, max atom move = 1 1.89877e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41062 | 0.41062 | 0.41062 | 0.0 | 80.74 Neigh | 0.033257 | 0.033257 | 0.033257 | 0.0 | 6.54 Comm | 0.016649 | 0.016649 | 0.016649 | 0.0 | 3.27 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.11 Other | | 0.04735 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797011 -389.32933 -389.32933 197.88508 124.34487 23.209218 446.10116 -389.32933 0 797100 -389.3304 -389.3304 -3.253516 5.4714471 -8.4032538 -6.8287413 -389.3304 0 797200 -389.33041 -389.33041 0.19514788 0.87203221 -0.42630852 0.13971996 -389.33041 0 797300 -389.33041 -389.33041 0.54409675 0.075410018 0.6049989 0.95188134 -389.33041 0 797400 -389.33041 -389.33041 0.019309826 -0.016328252 0.04496828 0.029289449 -389.33041 0 797500 -389.33041 -389.33041 0.0016735622 0.0024458832 0.0011636515 0.0014111519 -389.33041 0 797600 -389.33041 -389.33041 1.7141563e-06 -8.8892665e-06 2.8872038e-05 -1.4840303e-05 -389.33041 0 797700 -389.33041 -389.33041 2.7433157e-07 2.8706303e-07 2.5161286e-07 2.8431883e-07 -389.33041 0 797800 -389.33041 -389.33041 6.5148505e-10 1.1196371e-09 6.7805334e-10 1.567647e-10 -389.33041 0 797812 -389.33041 -389.33041 1.5487108e-09 1.1455483e-09 1.5899881e-09 1.9105959e-09 -389.33041 0 Loop time of 0.694836 on 1 procs for 801 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 = -389.329333564 -389.33041122 -389.33041122 Force two-norm initial, final = 0.56139 5.37051e-12 Force max component initial, final = 0.537314 2.30075e-12 Final line search alpha, max atom move = 1 2.30075e-12 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57657 | 0.57657 | 0.57657 | 0.0 | 82.98 Neigh | 0.027134 | 0.027134 | 0.027134 | 0.0 | 3.91 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 3.32 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.12 Other | | 0.0671 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797812 -389.31664 -389.31664 108.08053 -45.03853 -13.247624 382.52776 -389.31664 0 797900 -389.31739 -389.31739 -0.21165612 2.3731947 -2.0896115 -0.91855162 -389.31739 0 798000 -389.3174 -389.3174 0.37200504 0.46238716 0.34072625 0.3129017 -389.3174 0 798100 -389.3174 -389.3174 0.00077155872 -0.0010889143 0.00030228878 0.0031013017 -389.3174 0 798200 -389.3174 -389.3174 1.5011137e-06 1.1280943e-06 -8.4415774e-06 1.1816824e-05 -389.3174 0 798300 -389.3174 -389.3174 -2.7044027e-07 6.4986368e-07 -2.1115236e-07 -1.2500321e-06 -389.3174 0 798400 -389.3174 -389.3174 -7.2861676e-09 1.2031445e-08 -2.9149159e-08 -4.7407881e-09 -389.3174 0 798426 -389.3174 -389.3174 3.9988541e-10 -3.134083e-09 2.3749175e-09 1.9588217e-09 -389.3174 0 Loop time of 0.550641 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 = -389.316639114 -389.317397878 -389.317397878 Force two-norm initial, final = 0.466292 6.06752e-12 Force max component initial, final = 0.46086 3.77712e-12 Final line search alpha, max atom move = 1 3.77712e-12 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44722 | 0.44722 | 0.44722 | 0.0 | 81.22 Neigh | 0.030734 | 0.030734 | 0.030734 | 0.0 | 5.58 Comm | 0.018478 | 0.018478 | 0.018478 | 0.0 | 3.36 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00066113 | 0.00066113 | 0.00066113 | 0.0 | 0.12 Other | | 0.05342 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 798426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798426 -389.30893 -389.30893 28.768418 -183.89987 -41.853962 312.05908 -389.30893 0 798500 -389.30949 -389.30949 13.57618 11.552113 17.847642 11.328786 -389.30949 0 798600 -389.3095 -389.3095 -0.52421636 -0.31465489 -0.9442543 -0.31373989 -389.3095 0 798700 -389.3095 -389.3095 -0.50755397 -0.31930166 -0.56376313 -0.63959714 -389.3095 0 798800 -389.3095 -389.3095 0.016487332 0.024071496 0.021761771 0.0036287301 -389.3095 0 798900 -389.3095 -389.3095 0.00024465688 -4.1908716e-05 0.00035668199 0.00041919737 -389.3095 0 799000 -389.3095 -389.3095 0.00012525806 0.00010519809 0.00015988708 0.00011068902 -389.3095 0 799100 -389.3095 -389.3095 3.8116643e-06 1.1249564e-06 1.1875826e-05 -1.5657891e-06 -389.3095 0 799200 -389.3095 -389.3095 -7.9982158e-08 -1.0321905e-07 -6.3165463e-08 -7.3561958e-08 -389.3095 0 799252 -389.3095 -389.3095 4.3795502e-09 -1.6286113e-09 6.3404582e-10 1.4133216e-08 -389.3095 0 Loop time of 0.722181 on 1 procs for 826 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308925683 -389.309499022 -389.309499022 Force two-norm initial, final = 0.441322 1.75413e-11 Force max component initial, final = 0.376017 1.70225e-11 Final line search alpha, max atom move = 1 1.70225e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60581 | 0.60581 | 0.60581 | 0.0 | 83.89 Neigh | 0.020128 | 0.020128 | 0.020128 | 0.0 | 2.79 Comm | 0.024034 | 0.024034 | 0.024034 | 0.0 | 3.33 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.07116 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799252 -389.3069 -389.3069 -4.6931442 -197.03089 -50.782128 233.73359 -389.3069 0 799300 -389.30726 -389.30726 2.4335899 1.3566212 -1.6308213 7.5749697 -389.30726 0 799400 -389.30729 -389.30729 1.4025606 0.062057683 -0.28980705 4.4354311 -389.30729 0 799500 -389.30729 -389.30729 1.3856384 2.1968237 2.5962763 -0.63618494 -389.30729 0 799600 -389.30729 -389.30729 -0.76009234 -0.71967711 -0.68298631 -0.87761361 -389.30729 0 799700 -389.30729 -389.30729 0.042621547 0.050816644 0.049356633 0.027691365 -389.30729 0 799800 -389.30729 -389.30729 2.1690754e-07 -4.2909879e-05 -2.4107219e-05 6.766782e-05 -389.30729 0 799900 -389.30729 -389.30729 -9.963647e-06 1.8067265e-05 -6.2962564e-06 -4.1661949e-05 -389.30729 0 800000 -389.30729 -389.30729 1.5855193e-08 2.2633389e-07 4.6778484e-07 -6.4655315e-07 -389.30729 0 800100 -389.30729 -389.30729 -2.6201503e-09 -6.0312463e-08 4.3165511e-08 9.2865011e-09 -389.30729 0 800200 -389.30729 -389.30729 -5.2270827e-09 -5.9306553e-09 -4.3705375e-09 -5.3800554e-09 -389.30729 0 800300 -389.30729 -389.30729 -4.6036511e-10 1.1958994e-09 -2.1094047e-09 -4.6758994e-10 -389.30729 0 800400 -389.30729 -389.30729 5.9154647e-10 -2.9834774e-10 1.674409e-09 3.9857818e-10 -389.30729 0 800428 -389.30729 -389.30729 7.2425711e-10 -1.7424267e-09 6.1671235e-10 3.2984857e-09 -389.30729 0 Loop time of 1.0544 on 1 procs for 1176 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 = -389.306903456 -389.307288124 -389.307288124 Force two-norm initial, final = 0.375775 4.62899e-12 Force max component initial, final = 0.281655 3.97319e-12 Final line search alpha, max atom move = 1 3.97319e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86926 | 0.86926 | 0.86926 | 0.0 | 82.44 Neigh | 0.04493 | 0.04493 | 0.04493 | 0.0 | 4.26 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 3.33 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.02 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.12 Other | | 0.1037 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800428 -389.31182 -389.31182 -41.242985 -168.21666 -48.98719 93.474896 -389.31182 0 800500 -389.31209 -389.31209 -1.9257219 -3.1355643 -1.8538284 -0.7877731 -389.31209 0 800600 -389.31209 -389.31209 -0.080230425 0.038585656 -0.4520271 0.17275017 -389.31209 0 800700 -389.31209 -389.31209 -0.31356739 -0.45412278 0.025849113 -0.51242851 -389.31209 0 800800 -389.31209 -389.31209 -0.023294299 -0.020164965 -0.026930632 -0.0227873 -389.31209 0 800900 -389.31209 -389.31209 2.123106e-06 -2.2713765e-06 2.6177947e-05 -1.7537252e-05 -389.31209 0 801000 -389.31209 -389.31209 -3.1783959e-07 -5.533843e-07 -1.7309026e-07 -2.2704421e-07 -389.31209 0 801100 -389.31209 -389.31209 -1.5856822e-08 -1.1281145e-08 -2.0089281e-08 -1.6200039e-08 -389.31209 0 801136 -389.31209 -389.31209 -1.8230719e-08 -1.5701977e-08 -4.6076442e-08 7.0862626e-09 -389.31209 0 Loop time of 0.601298 on 1 procs for 708 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 = -389.311824267 -389.312086196 -389.312086196 Force two-norm initial, final = 0.245948 5.95456e-11 Force max component initial, final = 0.20271 5.55213e-11 Final line search alpha, max atom move = 1 5.55213e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51479 | 0.51479 | 0.51479 | 0.0 | 85.61 Neigh | 0.0070646 | 0.0070646 | 0.0070646 | 0.0 | 1.17 Comm | 0.019194 | 0.019194 | 0.019194 | 0.0 | 3.19 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.12 Other | | 0.05939 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801136 -389.32363 -389.32363 -60.991671 -121.14922 -48.469673 -13.356117 -389.32363 0 801200 -389.32396 -389.32396 -0.29197074 -0.52000211 -0.1360879 -0.21982222 -389.32396 0 801300 -389.32396 -389.32396 -0.31394766 -0.29880978 -0.32120058 -0.32183261 -389.32396 0 801400 -389.32396 -389.32396 -0.81135983 0.073790694 -1.3603759 -1.1474943 -389.32396 0 801500 -389.32396 -389.32396 0.080624932 0.14130922 0.053409511 0.047156065 -389.32396 0 801600 -389.32396 -389.32396 0.034543624 0.021745282 0.037885389 0.044000202 -389.32396 0 801700 -389.32396 -389.32396 0.00027064106 -0.00024002483 0.00037018999 0.00068175803 -389.32396 0 801800 -389.32396 -389.32396 9.4618707e-05 3.748289e-05 0.00015899963 8.73736e-05 -389.32396 0 801900 -389.32396 -389.32396 -1.6040762e-05 -1.5725714e-05 -1.4821109e-05 -1.7575462e-05 -389.32396 0 802000 -389.32396 -389.32396 1.3157829e-09 2.7178846e-09 -5.3333281e-09 6.5627921e-09 -389.32396 0 802076 -389.32396 -389.32396 3.4497902e-09 4.5734501e-09 2.1026782e-09 3.6732423e-09 -389.32396 0 Loop time of 0.812708 on 1 procs for 940 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 = -389.323625911 -389.323961839 -389.323961839 Force two-norm initial, final = 0.170245 7.53209e-12 Force max component initial, final = 0.145982 5.51105e-12 Final line search alpha, max atom move = 1 5.51105e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69771 | 0.69771 | 0.69771 | 0.0 | 85.85 Neigh | 0.004353 | 0.004353 | 0.004353 | 0.0 | 0.54 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.23 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.12 Other | | 0.08319 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802076 -389.33957 -389.33957 -80.84598 -114.16148 -48.137251 -80.239205 -389.33957 0 802100 -389.33993 -389.33993 -25.884647 -30.485058 -14.555963 -32.612919 -389.33993 0 802200 -389.33997 -389.33997 -0.14882294 -1.6066431 -0.18180804 1.3419824 -389.33997 0 802300 -389.33997 -389.33997 0.053243679 -0.041149596 0.16611278 0.034767853 -389.33997 0 802400 -389.33997 -389.33997 0.00042749222 0.00038245558 0.00048697078 0.00041305028 -389.33997 0 802500 -389.33997 -389.33997 5.2562219e-06 -5.7634576e-06 -1.7068488e-06 2.3238972e-05 -389.33997 0 802600 -389.33997 -389.33997 -3.4149811e-08 -3.1645217e-08 -3.9491595e-08 -3.1312621e-08 -389.33997 0 802664 -389.33997 -389.33997 -1.1539056e-08 -1.9835589e-08 -1.8854116e-09 -1.2896167e-08 -389.33997 0 Loop time of 0.482949 on 1 procs for 588 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 = -389.339568086 -389.339969672 -389.339969672 Force two-norm initial, final = 0.188087 3.25985e-11 Force max component initial, final = 0.137545 2.38968e-11 Final line search alpha, max atom move = 1 2.38968e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40655 | 0.40655 | 0.40655 | 0.0 | 84.18 Neigh | 0.013221 | 0.013221 | 0.013221 | 0.0 | 2.74 Comm | 0.015882 | 0.015882 | 0.015882 | 0.0 | 3.29 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.12 Other | | 0.04661 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 802664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802664 -389.35367 -389.35367 -73.785362 -88.933443 -40.814942 -91.607699 -389.35367 0 802700 -389.35391 -389.35391 -23.479575 -23.088724 -21.615385 -25.734616 -389.35391 0 802800 -389.35395 -389.35395 0.92089607 0.083253711 -0.05392716 2.7333616 -389.35395 0 802900 -389.35395 -389.35395 0.45046115 0.59073694 0.85609005 -0.095443544 -389.35395 0 803000 -389.35395 -389.35395 0.094184718 0.19143319 -0.19897542 0.29009638 -389.35395 0 803031 -389.35395 -389.35395 -0.015875475 -0.0044392346 0.0014978326 -0.044685024 -389.35395 0 Loop time of 0.35644 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 = -389.353667409 -389.353950604 -389.353950604 Force two-norm initial, final = 0.168324 7.07303e-05 Force max component initial, final = 0.110353 5.38282e-05 Final line search alpha, max atom move = 1 5.38282e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25256 | 0.25256 | 0.25256 | 0.0 | 70.86 Neigh | 0.060654 | 0.060654 | 0.060654 | 0.0 | 17.02 Comm | 0.013474 | 0.013474 | 0.013474 | 0.0 | 3.78 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.10 Other | | 0.0293 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 144 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 : 803031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803031 -389.35956 -389.35956 -15.452624 6.3990832 -25.641553 -27.115403 -389.35956 0 803100 -389.35958 -389.35958 0.52436096 0.37612262 0.42594465 0.77101561 -389.35958 0 803176 -389.35958 -389.35958 -0.16607165 -0.14709928 -0.14877092 -0.20234476 -389.35958 0 Loop time of 0.124389 on 1 procs for 145 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359560779 -389.359582734 -389.359582734 Force two-norm initial, final = 0.0473446 0.0003571 Force max component initial, final = 0.0326589 0.000243715 Final line search alpha, max atom move = 1 0.000243715 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10588 | 0.10588 | 0.10588 | 0.0 | 85.12 Neigh | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 1.36 Comm | 0.0038784 | 0.0038784 | 0.0038784 | 0.0 | 3.12 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.11 Other | | 0.01278 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803176 -389.35322 -389.35322 40.474668 93.455782 -18.405792 46.374014 -389.35322 0 803200 -389.35329 -389.35329 4.7194278 5.5389861 5.6608339 2.9584635 -389.35329 0 803300 -389.3533 -389.3533 0.70999298 0.029954076 1.1877216 0.91230327 -389.3533 0 803400 -389.3533 -389.3533 0.32914604 0.23940019 0.4357736 0.31226432 -389.3533 0 803500 -389.3533 -389.3533 0.25689066 0.38719658 0.14051095 0.24296447 -389.3533 0 803600 -389.3533 -389.3533 -0.01599109 -0.016459167 -0.018865357 -0.012648745 -389.3533 0 803700 -389.3533 -389.3533 0.0037955859 0.0028929656 0.0022419905 0.0062518015 -389.3533 0 803800 -389.3533 -389.3533 -1.4591859e-05 7.8499815e-06 -1.0976363e-05 -4.0649196e-05 -389.3533 0 803900 -389.3533 -389.3533 4.071281e-06 4.2681191e-06 3.8773544e-06 4.0683695e-06 -389.3533 0 803983 -389.3533 -389.3533 -6.5202241e-09 -6.3038483e-09 -7.5334156e-09 -5.7234086e-09 -389.3533 0 Loop time of 0.691358 on 1 procs for 807 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 = -389.353220041 -389.353299371 -389.353299371 Force two-norm initial, final = 0.129889 1.77269e-11 Force max component initial, final = 0.112558 9.07469e-12 Final line search alpha, max atom move = 1 9.07469e-12 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59122 | 0.59122 | 0.59122 | 0.0 | 85.52 Neigh | 0.006444 | 0.006444 | 0.006444 | 0.0 | 0.93 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 3.13 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.12 Other | | 0.07109 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803983 -389.3331 -389.3331 87.76601 158.50335 -7.9257045 112.72038 -389.3331 0 804000 -389.33351 -389.33351 24.788147 25.102596 18.075687 31.186158 -389.33351 0 804100 -389.33357 -389.33357 2.5854133 5.7795709 7.7398237 -5.7631545 -389.33357 0 804200 -389.33358 -389.33358 4.6590872 3.9616098 3.5867632 6.4288887 -389.33358 0 804300 -389.33358 -389.33358 -0.095745441 -0.3562038 -0.49524743 0.56421491 -389.33358 0 804400 -389.33358 -389.33358 -0.94974629 -1.006217 -0.95859533 -0.8844265 -389.33358 0 804500 -389.33358 -389.33358 -0.0012490449 -0.001621631 -0.0018197321 -0.0003057718 -389.33358 0 804600 -389.33358 -389.33358 -2.5145585e-06 -4.5897759e-06 1.63583e-07 -3.1174825e-06 -389.33358 0 804700 -389.33358 -389.33358 -2.18566e-07 2.7815105e-07 -1.7974722e-07 -7.5410184e-07 -389.33358 0 804800 -389.33358 -389.33358 8.6494615e-09 8.1204567e-09 1.0081763e-08 7.7461644e-09 -389.33358 0 804812 -389.33358 -389.33358 1.0932424e-09 -7.422979e-10 4.5403766e-09 -5.1835161e-10 -389.33358 0 Loop time of 0.75523 on 1 procs for 829 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 = -389.333100906 -389.333583215 -389.333583215 Force two-norm initial, final = 0.24266 7.14749e-12 Force max component initial, final = 0.190917 5.47045e-12 Final line search alpha, max atom move = 1 5.47045e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57495 | 0.57495 | 0.57495 | 0.0 | 76.13 Neigh | 0.085652 | 0.085652 | 0.085652 | 0.0 | 11.34 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 3.45 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.12 Other | | 0.06747 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 804812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804812 -389.29854 -389.29854 116.09106 179.82902 5.7545778 162.68958 -389.29854 0 804900 -389.29966 -389.29966 13.324459 14.545577 17.330562 8.0972373 -389.29966 0 805000 -389.29966 -389.29966 -0.43273435 -0.21777405 -0.35862164 -0.72180735 -389.29966 0 805100 -389.29966 -389.29966 -0.069537839 0.059237676 -0.40062847 0.13277728 -389.29966 0 805200 -389.29966 -389.29966 -0.0058509665 -0.0060131723 -0.009342557 -0.0021971702 -389.29966 0 805300 -389.29966 -389.29966 -8.0925426e-06 5.720497e-05 8.024384e-07 -8.2285036e-05 -389.29966 0 805400 -389.29966 -389.29966 -1.0011955e-07 4.316809e-07 -7.0041015e-07 -3.1629413e-08 -389.29966 0 805500 -389.29966 -389.29966 -1.7256832e-09 -9.3543383e-11 -1.2322119e-09 -3.8512942e-09 -389.29966 0 805507 -389.29966 -389.29966 5.5610934e-09 5.3639707e-09 4.3656784e-09 6.9536309e-09 -389.29966 0 Loop time of 0.593479 on 1 procs for 695 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 = -389.298539625 -389.299663376 -389.299663376 Force two-norm initial, final = 0.310147 1.2802e-11 Force max component initial, final = 0.216644 8.37729e-12 Final line search alpha, max atom move = 1 8.37729e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49046 | 0.49046 | 0.49046 | 0.0 | 82.64 Neigh | 0.024007 | 0.024007 | 0.024007 | 0.0 | 4.05 Comm | 0.019657 | 0.019657 | 0.019657 | 0.0 | 3.31 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.03 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.12 Other | | 0.0585 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 805507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805507 -389.24833 -389.24833 140.64794 171.24094 31.770716 218.93217 -389.24833 0 805600 -389.25059 -389.25059 -9.7382192 -7.026914 -11.112424 -11.07532 -389.25059 0 805700 -389.25059 -389.25059 0.51073182 1.000167 0.38495709 0.14707135 -389.25059 0 805800 -389.25059 -389.25059 -0.071035764 0.63356651 -0.41195256 -0.43472125 -389.25059 0 805900 -389.25059 -389.25059 -0.0061213849 -0.0028411172 -0.022654686 0.0071316483 -389.25059 0 806000 -389.25059 -389.25059 -4.2305811e-06 1.7372375e-05 5.0688419e-07 -3.0571003e-05 -389.25059 0 806100 -389.25059 -389.25059 -3.0533116e-09 1.0581065e-08 -1.6012539e-08 -3.7284612e-09 -389.25059 0 806191 -389.25059 -389.25059 -9.2005231e-08 -1.017291e-07 -4.8156196e-08 -1.261304e-07 -389.25059 0 Loop time of 0.598069 on 1 procs for 684 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 = -389.248331208 -389.25058877 -389.25058877 Force two-norm initial, final = 0.372712 2.05044e-10 Force max component initial, final = 0.263815 1.51992e-10 Final line search alpha, max atom move = 1 1.51992e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49736 | 0.49736 | 0.49736 | 0.0 | 83.16 Neigh | 0.022514 | 0.022514 | 0.022514 | 0.0 | 3.76 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 3.17 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.12 Other | | 0.05837 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806191 -389.18295 -389.18295 118.95567 91.272171 49.935371 215.65946 -389.18295 0 806200 -389.18577 -389.18577 0.22659997 6.6470502 25.427676 -31.394926 -389.18577 0 806300 -389.186 -389.186 1.1096564 0.81480234 0.9038876 1.6102791 -389.186 0 806400 -389.186 -389.186 -0.3510403 -0.65401391 -0.29905257 -0.1000544 -389.186 0 806500 -389.186 -389.186 0.035510876 -0.20939556 0.37237681 -0.056448629 -389.186 0 806600 -389.186 -389.186 0.040572017 0.011989859 0.048343057 0.061383135 -389.186 0 806700 -389.186 -389.186 0.0014980615 0.0012261448 -0.0010756825 0.0043437223 -389.186 0 806800 -389.186 -389.186 0.00023467128 0.00048996442 0.00070261514 -0.00048856573 -389.186 0 806900 -389.186 -389.186 1.0600362e-06 -9.2107464e-07 -3.7750433e-06 7.8762265e-06 -389.186 0 807000 -389.186 -389.186 -4.0313874e-07 -3.0959562e-07 -5.8653031e-08 -8.4116756e-07 -389.186 0 807100 -389.186 -389.186 7.6113955e-10 4.6011515e-09 4.2886909e-09 -6.6064237e-09 -389.186 0 807122 -389.186 -389.186 6.1576231e-09 6.2955229e-09 5.0941521e-09 7.0831943e-09 -389.186 0 Loop time of 0.820837 on 1 procs for 931 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 = -389.182953502 -389.186004131 -389.186004131 Force two-norm initial, final = 0.349948 1.68445e-11 Force max component initial, final = 0.259941 8.53775e-12 Final line search alpha, max atom move = 1 8.53775e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66772 | 0.66772 | 0.66772 | 0.0 | 81.35 Neigh | 0.045606 | 0.045606 | 0.045606 | 0.0 | 5.56 Comm | 0.026519 | 0.026519 | 0.026519 | 0.0 | 3.23 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.12 Other | | 0.07985 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807122 -389.10286 -389.10286 90.163179 -5.9692132 63.299973 213.15878 -389.10286 0 807200 -389.10641 -389.10641 20.545563 12.62046 24.708556 24.307672 -389.10641 0 807300 -389.10642 -389.10642 -0.9897824 -0.67210025 -1.2207462 -1.0765008 -389.10642 0 807400 -389.10642 -389.10642 -0.44803516 -0.84454516 -0.39523704 -0.10432327 -389.10642 0 807500 -389.10642 -389.10642 0.06268205 -0.045311899 0.25387124 -0.02051319 -389.10642 0 807600 -389.10642 -389.10642 0.0077973472 0.011198015 -0.0028718491 0.015065875 -389.10642 0 807700 -389.10642 -389.10642 0.019940648 -0.0020369511 0.045136445 0.016722451 -389.10642 0 807800 -389.10642 -389.10642 0.0025619296 -0.0024538806 0.0083618909 0.0017777785 -389.10642 0 Loop time of 0.587422 on 1 procs for 678 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 = -389.102864667 -389.106423103 -389.106423103 Force two-norm initial, final = 0.346416 1.14231e-05 Force max component initial, final = 0.256982 1.00809e-05 Final line search alpha, max atom move = 1 1.00809e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48536 | 0.48536 | 0.48536 | 0.0 | 82.63 Neigh | 0.023464 | 0.023464 | 0.023464 | 0.0 | 3.99 Comm | 0.020097 | 0.020097 | 0.020097 | 0.0 | 3.42 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.17 Other | | 0.05736 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807800 -389.01152 -389.01152 119.6179 -32.079915 85.059803 305.87381 -389.01152 0 807900 -389.016 -389.016 1.7902505 1.9587688 -2.5242283 5.9362112 -389.016 0 808000 -389.016 -389.016 0.2172545 0.93656904 0.83100127 -1.1158068 -389.016 0 808100 -389.016 -389.016 -0.059247331 -1.2454654 1.258314 -0.19059055 -389.016 0 808200 -389.016 -389.016 0.016139985 -0.069654514 0.056784938 0.061289532 -389.016 0 808300 -389.016 -389.016 0.0019598306 0.0015463628 0.0022289412 0.0021041879 -389.016 0 808337 -389.016 -389.016 -0.00012039671 -0.00061154218 0.00043291485 -0.0001825628 -389.016 0 Loop time of 0.485526 on 1 procs for 537 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.011522614 -389.01600395 -389.01600395 Force two-norm initial, final = 0.453435 9.6801e-07 Force max component initial, final = 0.368827 7.37794e-07 Final line search alpha, max atom move = 1 7.37794e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3928 | 0.3928 | 0.3928 | 0.0 | 80.90 Neigh | 0.029921 | 0.029921 | 0.029921 | 0.0 | 6.16 Comm | 0.015786 | 0.015786 | 0.015786 | 0.0 | 3.25 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.12 Other | | 0.04633 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808337 -388.91674 -388.91674 175.79437 8.5538668 95.6097 423.21954 -388.91674 0 808400 -388.92195 -388.92195 -49.606281 -48.491497 -55.129878 -45.197467 -388.92195 0 808500 -388.92201 -388.92201 0.1280937 0.15785497 0.26616415 -0.03973802 -388.92201 0 808600 -388.92201 -388.92201 0.035090947 0.033523982 0.014455209 0.057293648 -388.92201 0 808700 -388.92201 -388.92201 -0.089086772 0.44015961 -0.41056314 -0.29685678 -388.92201 0 808800 -388.92201 -388.92201 -0.0021577901 -0.00021421099 -0.0026968496 -0.0035623098 -388.92201 0 808900 -388.92201 -388.92201 2.7543352e-05 -0.00032961516 -0.00095342253 0.0013656677 -388.92201 0 808902 -388.92201 -388.92201 0.00017010902 0.00019200719 0.00019880573 0.00011951413 -388.92201 0 Loop time of 0.489068 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 = -388.916735869 -388.922011009 -388.922011009 Force two-norm initial, final = 0.577872 4.98856e-07 Force max component initial, final = 0.510458 2.39842e-07 Final line search alpha, max atom move = 1 2.39842e-07 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39659 | 0.39659 | 0.39659 | 0.0 | 81.09 Neigh | 0.027995 | 0.027995 | 0.027995 | 0.0 | 5.72 Comm | 0.01605 | 0.01605 | 0.01605 | 0.0 | 3.28 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.18 Other | | 0.04742 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808902 -388.82621 -388.82621 209.39508 43.278374 91.684557 493.22231 -388.82621 0 809000 -388.83188 -388.83188 -0.54204136 -0.35655118 -0.58354144 -0.68603147 -388.83188 0 809100 -388.83189 -388.83189 -0.33192807 -0.29442056 -0.62346075 -0.0779029 -388.83189 0 809200 -388.83189 -388.83189 -0.3556541 -0.15351303 -0.77206082 -0.14138846 -388.83189 0 809300 -388.83189 -388.83189 0.063643824 0.070733369 0.067081535 0.053116568 -388.83189 0 809400 -388.83189 -388.83189 -0.00048360695 0.0015029941 -0.0027982204 -0.0001555946 -388.83189 0 809500 -388.83189 -388.83189 -3.1154727e-06 7.610749e-05 -9.9474274e-05 1.4020366e-05 -388.83189 0 809600 -388.83189 -388.83189 1.8154249e-07 1.6286937e-06 -7.5463442e-07 -3.2943185e-07 -388.83189 0 809688 -388.83189 -388.83189 -1.30003e-08 -1.2024204e-08 1.3317089e-09 -2.8308404e-08 -388.83189 0 Loop time of 0.704134 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.826212527 -388.831892602 -388.831892602 Force two-norm initial, final = 0.652222 4.56068e-11 Force max component initial, final = 0.595127 3.41551e-11 Final line search alpha, max atom move = 1 3.41551e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57836 | 0.57836 | 0.57836 | 0.0 | 82.14 Neigh | 0.034326 | 0.034326 | 0.034326 | 0.0 | 4.87 Comm | 0.022423 | 0.022423 | 0.022423 | 0.0 | 3.18 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.12 Other | | 0.06802 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809688 -388.82726 -388.82726 88.002846 19.687584 81.367476 162.95348 -388.82726 0 809700 -388.82745 -388.82745 42.620719 80.498844 61.134155 -13.770842 -388.82745 0 809800 -388.82755 -388.82755 0.59209049 0.78788138 0.46745375 0.52093634 -388.82755 0 809900 -388.82755 -388.82755 0.051264448 0.040208345 0.06169749 0.051887509 -388.82755 0 810000 -388.82755 -388.82755 0.00059295299 -0.00097441788 0.0046941837 -0.0019409068 -388.82755 0 810100 -388.82755 -388.82755 -2.0698924e-05 -8.5648192e-06 -3.3157589e-05 -2.0374363e-05 -388.82755 0 810200 -388.82755 -388.82755 1.0871618e-08 6.7518527e-08 -9.8090293e-09 -2.5094645e-08 -388.82755 0 810272 -388.82755 -388.82755 2.3824618e-09 1.3766298e-09 -6.8442409e-09 1.2614996e-08 -388.82755 0 Loop time of 0.516351 on 1 procs for 584 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 = -388.827263557 -388.827551886 -388.827551886 Force two-norm initial, final = 0.224516 1.78138e-11 Force max component initial, final = 0.19672 1.52289e-11 Final line search alpha, max atom move = 1 1.52289e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42802 | 0.42802 | 0.42802 | 0.0 | 82.89 Neigh | 0.021526 | 0.021526 | 0.021526 | 0.0 | 4.17 Comm | 0.016103 | 0.016103 | 0.016103 | 0.0 | 3.12 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.05 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810272 -388.74252 -388.74252 217.56891 60.866129 108.40094 483.43965 -388.74252 0 810300 -388.74763 -388.74763 -55.46989 -110.64359 -35.724244 -20.041835 -388.74763 0 810400 -388.748 -388.748 -6.9297872 -13.311653 -1.7968979 -5.6808107 -388.748 0 810500 -388.74801 -388.74801 0.17951725 0.82334413 0.65522937 -0.94002174 -388.74801 0 810600 -388.74801 -388.74801 0.034349627 -0.026740565 0.24860202 -0.11881257 -388.74801 0 810700 -388.74801 -388.74801 -0.00081652166 0.012103835 0.013994447 -0.028547847 -388.74801 0 810800 -388.74801 -388.74801 2.5704355e-06 2.2325703e-05 8.4066846e-06 -2.3021081e-05 -388.74801 0 810900 -388.74801 -388.74801 1.3328777e-07 1.938171e-07 1.9333112e-07 1.2715102e-08 -388.74801 0 810980 -388.74801 -388.74801 -5.8225738e-09 3.7069714e-09 -1.5171613e-08 -6.0030801e-09 -388.74801 0 Loop time of 0.592045 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.742520188 -388.748008191 -388.748008191 Force two-norm initial, final = 0.642493 2.04103e-11 Force max component initial, final = 0.583713 1.83274e-11 Final line search alpha, max atom move = 1 1.83274e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48847 | 0.48847 | 0.48847 | 0.0 | 82.50 Neigh | 0.028276 | 0.028276 | 0.028276 | 0.0 | 4.78 Comm | 0.018725 | 0.018725 | 0.018725 | 0.0 | 3.16 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.12 Other | | 0.05576 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810980 -388.67501 -388.67501 214.49486 85.565456 86.71071 471.2084 -388.67501 0 811000 -388.68015 -388.68015 -2.9646368 -47.686664 -6.6744246 45.467178 -388.68015 0 811100 -388.68124 -388.68124 12.89424 17.977629 6.2053541 14.499737 -388.68124 0 811200 -388.68125 -388.68125 0.095612156 0.21418163 -0.13543504 0.20808988 -388.68125 0 811300 -388.68126 -388.68126 0.091046126 -0.024162577 0.44975837 -0.15245741 -388.68126 0 811400 -388.68126 -388.68126 0.010319603 0.017160773 0.014551779 -0.00075374435 -388.68126 0 811500 -388.68126 -388.68126 3.0533122e-05 -0.0019357393 -0.0013939024 0.0034212411 -388.68126 0 811600 -388.68126 -388.68126 7.2763576e-08 -1.2073583e-06 4.0958606e-06 -2.6702115e-06 -388.68126 0 811700 -388.68126 -388.68126 -8.6860304e-07 -1.5557932e-06 -8.2383976e-08 -9.6763191e-07 -388.68126 0 811800 -388.68126 -388.68126 -1.1468431e-07 -1.3594533e-08 -1.6014358e-07 -1.7031481e-07 -388.68126 0 811859 -388.68126 -388.68126 6.334988e-09 1.146968e-08 1.0361105e-08 -2.8258206e-09 -388.68126 0 Loop time of 0.767986 on 1 procs for 879 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 = -388.675011386 -388.681255429 -388.681255429 Force two-norm initial, final = 0.625539 1.98635e-11 Force max component initial, final = 0.569245 1.38655e-11 Final line search alpha, max atom move = 1 1.38655e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62292 | 0.62292 | 0.62292 | 0.0 | 81.11 Neigh | 0.047137 | 0.047137 | 0.047137 | 0.0 | 6.14 Comm | 0.024744 | 0.024744 | 0.024744 | 0.0 | 3.22 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.12 Other | | 0.07213 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 107 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811859 -388.62747 -388.62747 275.47853 221.25863 106.33343 498.84351 -388.62747 0 811900 -388.63541 -388.63541 -16.890674 -17.584724 -20.565016 -12.522282 -388.63541 0 812000 -388.6364 -388.6364 -0.7115255 -0.41665584 -1.5040165 -0.21390413 -388.6364 0 812100 -388.63641 -388.63641 0.96491944 1.3465025 0.6564893 0.89176648 -388.63641 0 812200 -388.63642 -388.63642 0.76412306 0.55504776 1.7586329 -0.021311447 -388.63642 0 812300 -388.63642 -388.63642 -0.021604094 -0.014010632 0.0032430383 -0.05404469 -388.63642 0 812400 -388.63642 -388.63642 -9.1160072e-07 2.2297407e-05 0.00014915593 -0.00017418814 -388.63642 0 812500 -388.63642 -388.63642 6.6840309e-06 1.1523758e-05 1.1058584e-05 -2.5302494e-06 -388.63642 0 812600 -388.63642 -388.63642 -3.387431e-07 -3.3361963e-07 -3.4289541e-07 -3.3971428e-07 -388.63642 0 812700 -388.63642 -388.63642 -2.0846829e-08 2.6150317e-08 -6.4641838e-08 -2.4048967e-08 -388.63642 0 812800 -388.63642 -388.63642 -1.6473344e-08 -2.7217139e-08 -5.6850145e-09 -1.6517879e-08 -388.63642 0 812900 -388.63642 -388.63642 -6.9197829e-09 -9.6594358e-09 -1.4138194e-08 3.0382815e-09 -388.63642 0 812930 -388.63642 -388.63642 -1.3915559e-09 -1.1289956e-09 -1.9254733e-09 -1.1201988e-09 -388.63642 0 Loop time of 0.931319 on 1 procs for 1071 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 = -388.6274665 -388.636416136 -388.636416136 Force two-norm initial, final = 0.703917 4.77412e-12 Force max component initial, final = 0.603041 2.33062e-12 Final line search alpha, max atom move = 1 2.33062e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7589 | 0.7589 | 0.7589 | 0.0 | 81.49 Neigh | 0.05308 | 0.05308 | 0.05308 | 0.0 | 5.70 Comm | 0.029928 | 0.029928 | 0.029928 | 0.0 | 3.21 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.03 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.12 Other | | 0.088 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 122 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812930 -388.60848 -388.60848 298.16278 341.09136 132.15521 421.24178 -388.60848 0 813000 -388.61514 -388.61514 -18.952015 11.687843 -6.9976579 -61.546229 -388.61514 0 813100 -388.61548 -388.61548 -0.86866171 -1.1391728 -0.28764411 -1.1791682 -388.61548 0 813200 -388.61548 -388.61548 -0.72362213 -0.95487819 0.34023847 -1.5562267 -388.61548 0 813300 -388.61548 -388.61548 -0.044976784 -0.14069559 -0.034311854 0.040077089 -388.61548 0 813400 -388.61548 -388.61548 -0.090478132 -0.073388004 -0.10046046 -0.09758593 -388.61548 0 813500 -388.61548 -388.61548 -0.0015564425 -0.0013673576 -0.0014098229 -0.0018921471 -388.61548 0 813600 -388.61548 -388.61548 -0.00014825858 1.3284154e-05 -0.00033661755 -0.00012144235 -388.61548 0 813700 -388.61548 -388.61548 -3.8231986e-07 2.9662555e-06 -4.383708e-06 2.7049289e-07 -388.61548 0 813800 -388.61548 -388.61548 -1.6660123e-08 -2.7965158e-09 -5.8915346e-09 -4.129232e-08 -388.61548 0 813873 -388.61548 -388.61548 -1.5349508e-08 -1.5755747e-08 -1.3902907e-08 -1.638987e-08 -388.61548 0 Loop time of 0.843388 on 1 procs for 943 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 = -388.608475488 -388.615480828 -388.615480828 Force two-norm initial, final = 0.694883 3.25866e-11 Force max component initial, final = 0.509792 1.98366e-11 Final line search alpha, max atom move = 1 1.98366e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69224 | 0.69224 | 0.69224 | 0.0 | 82.08 Neigh | 0.042235 | 0.042235 | 0.042235 | 0.0 | 5.01 Comm | 0.02653 | 0.02653 | 0.02653 | 0.0 | 3.15 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.12 Other | | 0.08121 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 Neighbor list builds = 91 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813873 -388.60592 -388.60592 256.40782 345.1512 118.44532 305.62693 -388.60592 0 813900 -388.60837 -388.60837 23.603377 207.00705 -14.367468 -121.82945 -388.60837 0 814000 -388.60933 -388.60933 5.6828819 3.129102 3.3042942 10.61525 -388.60933 0 814100 -388.60934 -388.60934 1.2473108 1.5410121 0.32501789 1.8759024 -388.60934 0 814200 -388.60935 -388.60935 1.3631075 0.86195367 0.39516863 2.8322001 -388.60935 0 814300 -388.60935 -388.60935 -0.12299465 -0.1455749 -0.1046208 -0.11878824 -388.60935 0 814400 -388.60935 -388.60935 -0.0066952768 -0.0062835564 -0.0077938601 -0.006008414 -388.60935 0 814500 -388.60935 -388.60935 -0.0056959188 -0.0066099474 -0.00746823 -0.0030095791 -388.60935 0 814600 -388.60935 -388.60935 -0.00017776003 -0.00014704931 -0.00023244462 -0.00015378616 -388.60935 0 814700 -388.60935 -388.60935 -3.4021364e-08 -1.5704723e-08 -3.4724792e-08 -5.1634576e-08 -388.60935 0 814708 -388.60935 -388.60935 -7.6129487e-09 1.7791703e-09 -1.7870305e-08 -6.7477113e-09 -388.60935 0 Loop time of 0.758239 on 1 procs for 835 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 = -388.605922685 -388.609348485 -388.609348485 Force two-norm initial, final = 0.586637 2.7218e-11 Force max component initial, final = 0.418187 2.16739e-11 Final line search alpha, max atom move = 1 2.16739e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6172 | 0.6172 | 0.6172 | 0.0 | 81.40 Neigh | 0.042348 | 0.042348 | 0.042348 | 0.0 | 5.59 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 3.24 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.12 Other | | 0.07298 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15378 ave 15378 max 15378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15378 Ave neighs/atom = 132.569 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 814708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814708 -388.60727 -388.60727 155.68971 239.34789 67.583908 160.13734 -388.60727 0 814800 -388.60817 -388.60817 48.656585 47.689208 48.029009 50.251539 -388.60817 0 814900 -388.60818 -388.60818 0.59695089 1.4592379 -0.29180951 0.62342429 -388.60818 0 815000 -388.60818 -388.60818 0.37130259 0.47854317 0.26781301 0.36755159 -388.60818 0 815100 -388.60818 -388.60818 -0.034145299 -0.16530763 -0.05901011 0.12188184 -388.60818 0 815200 -388.60818 -388.60818 0.00036207323 -0.0098379389 -0.031510127 0.042434285 -388.60818 0 815300 -388.60818 -388.60818 -0.0074867569 -0.0039580017 -0.0067095025 -0.011792766 -388.60818 0 815400 -388.60818 -388.60818 0.00074672153 0.00071672012 0.00060288209 0.00092056238 -388.60818 0 815500 -388.60818 -388.60818 -5.0474431e-08 1.5054178e-06 -1.01396e-06 -6.42881e-07 -388.60818 0 815600 -388.60818 -388.60818 5.9465382e-08 4.3962326e-08 7.2539276e-08 6.1894545e-08 -388.60818 0 815700 -388.60818 -388.60818 1.2769946e-08 2.9581703e-09 8.8520522e-09 2.6499616e-08 -388.60818 0 815713 -388.60818 -388.60818 -5.579977e-09 -1.0875528e-08 -5.4275771e-10 -5.321645e-09 -388.60818 0 Loop time of 0.862268 on 1 procs for 1005 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 = -388.607273719 -388.60818345 -388.60818345 Force two-norm initial, final = 0.362553 1.53125e-11 Force max component initial, final = 0.290249 1.31923e-11 Final line search alpha, max atom move = 1 1.31923e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71802 | 0.71802 | 0.71802 | 0.0 | 83.27 Neigh | 0.031149 | 0.031149 | 0.031149 | 0.0 | 3.61 Comm | 0.027418 | 0.027418 | 0.027418 | 0.0 | 3.18 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.02 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.12 Other | | 0.08441 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815713 -388.60779 -388.60779 57.772741 98.047256 19.151714 56.119252 -388.60779 0 815800 -388.6079 -388.6079 0.18952324 1.3140199 -0.41954519 -0.32590499 -388.6079 0 815900 -388.60791 -388.60791 -0.16515526 -0.3374794 -0.25926723 0.10128086 -388.60791 0 816000 -388.60791 -388.60791 -0.17231751 -0.18457286 -0.16591335 -0.16646632 -388.60791 0 816100 -388.60791 -388.60791 3.8550053e-05 -0.00018050634 -0.00021360719 0.00050976369 -388.60791 0 816200 -388.60791 -388.60791 3.0595737e-06 3.0618276e-06 3.3934875e-06 2.723406e-06 -388.60791 0 816239 -388.60791 -388.60791 2.6123937e-06 -9.2133249e-06 1.4578307e-05 2.4721993e-06 -388.60791 0 Loop time of 0.481541 on 1 procs for 526 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 = -388.607791483 -388.607906328 -388.607906328 Force two-norm initial, final = 0.140112 2.12089e-08 Force max component initial, final = 0.118956 1.76912e-08 Final line search alpha, max atom move = 1 1.76912e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40272 | 0.40272 | 0.40272 | 0.0 | 83.63 Neigh | 0.012726 | 0.012726 | 0.012726 | 0.0 | 2.64 Comm | 0.015574 | 0.015574 | 0.015574 | 0.0 | 3.23 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.12 Other | | 0.04985 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816239 -388.60804 -388.60804 -51.438087 -74.447571 -30.522443 -49.344247 -388.60804 0 816300 -388.60812 -388.60812 10.489224 9.2594655 12.007025 10.201181 -388.60812 0 816400 -388.60813 -388.60813 -0.0032328686 -0.03614934 -0.017543728 0.043994461 -388.60813 0 816500 -388.60813 -388.60813 -0.0014805247 -0.017420664 0.0072525006 0.0057265898 -388.60813 0 816600 -388.60813 -388.60813 6.2852538e-05 4.4657159e-05 6.7147028e-05 7.6753427e-05 -388.60813 0 816700 -388.60813 -388.60813 -9.3110024e-08 -2.1797774e-07 -6.9889403e-07 6.375417e-07 -388.60813 0 816780 -388.60813 -388.60813 -3.5169771e-08 -3.7518542e-08 -4.0218979e-08 -2.7771792e-08 -388.60813 0 Loop time of 0.467465 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608040383 -388.608128245 -388.608128245 Force two-norm initial, final = 0.115555 8.82731e-11 Force max component initial, final = 0.0903397 4.87957e-11 Final line search alpha, max atom move = 1 4.87957e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3989 | 0.3989 | 0.3989 | 0.0 | 85.33 Neigh | 0.0065136 | 0.0065136 | 0.0065136 | 0.0 | 1.39 Comm | 0.015074 | 0.015074 | 0.015074 | 0.0 | 3.22 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.12 Other | | 0.04634 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 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 : 816780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816780 -388.60842 -388.60842 -146.37084 -216.45432 -78.85812 -143.80008 -388.60842 0 816800 -388.60891 -388.60891 -27.874354 -5.1904627 -15.373379 -63.059219 -388.60891 0 816900 -388.60916 -388.60916 4.785868 -3.9203572 7.8975723 10.380389 -388.60916 0 817000 -388.60919 -388.60919 -0.7344993 0.017609515 -1.9010924 -0.32001502 -388.60919 0 817100 -388.60919 -388.60919 -0.77286918 -0.65022816 -1.0041982 -0.6641812 -388.60919 0 817200 -388.60919 -388.60919 0.13044377 0.1256082 0.14489708 0.12082604 -388.60919 0 817300 -388.60919 -388.60919 -0.00095190224 -0.00057713367 -0.00097673034 -0.0013018427 -388.60919 0 817368 -388.60919 -388.60919 -5.0615062e-05 -0.00017991231 0.000137721 -0.00010965387 -388.60919 0 Loop time of 0.52762 on 1 procs for 588 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608417277 -388.609188876 -388.609188876 Force two-norm initial, final = 0.332714 1.32007e-06 Force max component initial, final = 0.262619 2.75403e-07 Final line search alpha, max atom move = 1 2.75403e-07 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41351 | 0.41351 | 0.41351 | 0.0 | 78.37 Neigh | 0.047381 | 0.047381 | 0.047381 | 0.0 | 8.98 Comm | 0.018742 | 0.018742 | 0.018742 | 0.0 | 3.55 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.10 Other | | 0.04735 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 817368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817368 -388.61163 -388.61163 -219.9835 -293.90588 -131.21674 -234.82788 -388.61163 0 817400 -388.6137 -388.6137 -9.2769853 12.125483 -32.368032 -7.5884068 -388.6137 0 817500 -388.614 -388.614 -0.36553916 -0.064498575 -0.65544686 -0.37667205 -388.614 0 817600 -388.614 -388.614 -0.37436749 -0.79556191 -0.2014876 -0.12605297 -388.614 0 817700 -388.614 -388.614 -0.3313273 -0.56111444 -0.013308566 -0.41955891 -388.614 0 817800 -388.614 -388.614 0.13942147 0.1090598 0.34189191 -0.03268729 -388.614 0 817900 -388.614 -388.614 -0.49400488 -0.19836621 -0.73013263 -0.55351581 -388.614 0 818000 -388.614 -388.614 -0.00087087651 -0.015291743 0.012859246 -0.00018013292 -388.614 0 818100 -388.614 -388.614 0.028800606 0.035011578 0.03276641 0.01862383 -388.614 0 818131 -388.614 -388.614 0.0009774969 0.00083476514 0.00022423645 0.0018734891 -388.614 0 Loop time of 0.680901 on 1 procs for 763 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 = -388.611625067 -388.614003687 -388.614003687 Force two-norm initial, final = 0.490443 9.47566e-06 Force max component initial, final = 0.356428 2.37899e-06 Final line search alpha, max atom move = 1 2.37899e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56977 | 0.56977 | 0.56977 | 0.0 | 83.68 Neigh | 0.021573 | 0.021573 | 0.021573 | 0.0 | 3.17 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 3.28 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.12 Other | | 0.06626 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 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 : 818131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818131 -388.62465 -388.62465 -254.28841 -284.51437 -174.99613 -303.35472 -388.62465 0 818200 -388.62925 -388.62925 1.97302 -0.16836377 7.2285671 -1.1411433 -388.62925 0 818300 -388.62945 -388.62945 -1.2080832 -4.3572837 -0.26711921 1.0001534 -388.62945 0 818400 -388.62946 -388.62946 0.085979748 2.8714095 -0.12176352 -2.4917067 -388.62946 0 818500 -388.62947 -388.62947 0.014312579 0.10662737 -0.0037385619 -0.059951075 -388.62947 0 818600 -388.62947 -388.62947 -0.012244871 -0.02558185 0.022485213 -0.033637977 -388.62947 0 818700 -388.62947 -388.62947 -0.0092237147 -0.013107964 -0.0060624595 -0.0085007207 -388.62947 0 818800 -388.62947 -388.62947 -0.00037235449 -0.00044625871 -0.0003798291 -0.00029097565 -388.62947 0 818900 -388.62947 -388.62947 -2.2987196e-05 -2.9689477e-05 -1.8122541e-05 -2.114957e-05 -388.62947 0 819000 -388.62947 -388.62947 2.5146982e-08 3.3115457e-08 8.6320845e-09 3.3693404e-08 -388.62947 0 819100 -388.62947 -388.62947 -6.8373818e-09 -3.4466479e-09 8.9940402e-10 -1.7964902e-08 -388.62947 0 819200 -388.62947 -388.62947 2.1183426e-09 1.9589484e-09 9.2879609e-10 3.4672834e-09 -388.62947 0 819202 -388.62947 -388.62947 -3.2173443e-09 -3.056157e-09 -3.2593552e-09 -3.3365208e-09 -388.62947 0 Loop time of 0.973576 on 1 procs for 1071 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 = -388.624651629 -388.629467134 -388.629467134 Force two-norm initial, final = 0.56167 6.89785e-12 Force max component initial, final = 0.367609 4.04273e-12 Final line search alpha, max atom move = 1 4.04273e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79236 | 0.79236 | 0.79236 | 0.0 | 81.39 Neigh | 0.055238 | 0.055238 | 0.055238 | 0.0 | 5.67 Comm | 0.032182 | 0.032182 | 0.032182 | 0.0 | 3.31 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.12 Other | | 0.09246 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819202 -388.65578 -388.65578 -265.97137 -210.03486 -183.73487 -404.14437 -388.65578 0 819300 -388.66555 -388.66555 -32.547183 -51.86502 38.785786 -84.562316 -388.66555 0 819400 -388.66573 -388.66573 -2.8383112 -2.1802359 -3.0073476 -3.3273502 -388.66573 0 819500 -388.66575 -388.66575 -1.1988694 -1.1456407 -1.2995476 -1.1514199 -388.66575 0 819600 -388.66575 -388.66575 0.02181051 -0.053851789 0.099453217 0.019830101 -388.66575 0 819700 -388.66575 -388.66575 -0.024303008 -0.020178536 -0.027178008 -0.025552481 -388.66575 0 819800 -388.66575 -388.66575 2.5085443e-05 1.6757055e-05 6.7876965e-05 -9.3776921e-06 -388.66575 0 819900 -388.66575 -388.66575 8.05763e-07 1.5433283e-06 -2.9013363e-06 3.775297e-06 -388.66575 0 820000 -388.66575 -388.66575 5.385825e-08 7.8501854e-08 2.6311205e-08 5.676169e-08 -388.66575 0 820100 -388.66575 -388.66575 -3.4117087e-09 1.3722533e-08 -2.0088566e-08 -3.8690937e-09 -388.66575 0 820108 -388.66575 -388.66575 -5.3684805e-09 -1.9345526e-09 -2.0070394e-09 -1.2163849e-08 -388.66575 0 Loop time of 0.872395 on 1 procs for 906 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 = -388.655784274 -388.665752695 -388.665752695 Force two-norm initial, final = 0.620106 1.65432e-11 Force max component initial, final = 0.489266 1.47269e-11 Final line search alpha, max atom move = 1 1.47269e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69738 | 0.69738 | 0.69738 | 0.0 | 79.94 Neigh | 0.061945 | 0.061945 | 0.061945 | 0.0 | 7.10 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 3.38 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.15 Other | | 0.08214 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 126 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820108 -388.72038 -388.72038 -280.61601 -132.89058 -153.36126 -555.5962 -388.72038 0 820200 -388.73101 -388.73101 34.639792 38.95057 33.653796 31.315009 -388.73101 0 820300 -388.73164 -388.73164 -1.2148188 -0.51590639 -0.75742523 -2.3711248 -388.73164 0 820400 -388.73165 -388.73165 -0.88076636 0.28067312 -0.76502668 -2.1579455 -388.73165 0 820500 -388.73165 -388.73165 0.017648358 0.061090744 0.0081275304 -0.016273201 -388.73165 0 820600 -388.73165 -388.73165 -0.040682505 -0.04181969 -0.040083198 -0.040144628 -388.73165 0 820700 -388.73165 -388.73165 -0.010157012 -0.0083913539 -0.0081517881 -0.013927893 -388.73165 0 820800 -388.73165 -388.73165 -0.0048480636 0.0091967849 -0.0074849301 -0.016256046 -388.73165 0 820900 -388.73165 -388.73165 0.0003209178 0.00042509396 0.00023314053 0.00030451891 -388.73165 0 821000 -388.73165 -388.73165 6.2295519e-09 4.416308e-08 2.505429e-08 -5.0528715e-08 -388.73165 0 821099 -388.73165 -388.73165 -2.1933535e-09 -6.3785784e-09 -4.2221349e-09 4.0206528e-09 -388.73165 0 Loop time of 0.911002 on 1 procs for 991 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.720379972 -388.731648695 -388.731648695 Force two-norm initial, final = 0.744667 1.69274e-11 Force max component initial, final = 0.671675 7.70082e-12 Final line search alpha, max atom move = 1 7.70082e-12 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73437 | 0.73437 | 0.73437 | 0.0 | 80.61 Neigh | 0.059393 | 0.059393 | 0.059393 | 0.0 | 6.52 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 3.34 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.11 Other | | 0.08556 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821099 -388.81055 -388.81055 -285.22707 -82.454847 -138.44975 -634.77661 -388.81055 0 821100 -388.81075 -388.81075 165.86936 289.2907 255.19078 -46.873394 -388.81075 0 821200 -388.81942 -388.81942 -88.522232 -87.427242 -75.399246 -102.74021 -388.81942 0 821300 -388.81953 -388.81953 1.1147091 -6.6270704 -5.6349912 15.606189 -388.81953 0 821400 -388.81955 -388.81955 2.466579 1.8810704 2.0374051 3.4812615 -388.81955 0 821500 -388.81955 -388.81955 0.26895146 0.3749932 0.32290253 0.10895865 -388.81955 0 821600 -388.81955 -388.81955 0.13416486 0.54876363 -0.095210175 -0.051058865 -388.81955 0 821700 -388.81955 -388.81955 0.076049956 0.19052295 -0.16167963 0.19930655 -388.81955 0 821800 -388.81955 -388.81955 0.031336088 -0.063558798 0.096221588 0.061345474 -388.81955 0 821880 -388.81955 -388.81955 -0.018458579 -0.022031492 -0.019770669 -0.013573574 -388.81955 0 Loop time of 0.814404 on 1 procs for 781 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 = -388.810547489 -388.819549206 -388.819549206 Force two-norm initial, final = 0.82252 4.03159e-05 Force max component initial, final = 0.766499 2.65744e-05 Final line search alpha, max atom move = 1 2.65744e-05 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56682 | 0.56682 | 0.56682 | 0.0 | 69.60 Neigh | 0.15004 | 0.15004 | 0.15004 | 0.0 | 18.42 Comm | 0.030545 | 0.030545 | 0.030545 | 0.0 | 3.75 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.06607 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 320 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821880 -388.91515 -388.91515 -316.4223 -95.122092 -152.8305 -701.31431 -388.91515 0 821900 -388.9225 -388.9225 29.182834 -48.566486 73.036345 63.078643 -388.9225 0 822000 -388.924 -388.924 8.1558043 0.98589404 17.248472 6.2330466 -388.924 0 822100 -388.92403 -388.92403 4.2572148 5.8844721 0.92656277 5.9606097 -388.92403 0 822200 -388.92406 -388.92406 4.9815499 5.2041731 -2.1985666 11.939043 -388.92406 0 822300 -388.92411 -388.92411 -1.9780644 -3.9266032 -0.81883333 -1.1887567 -388.92411 0 822400 -388.92411 -388.92411 -0.68437832 -0.45870955 -0.95270572 -0.6417197 -388.92411 0 822500 -388.92411 -388.92411 -0.91797484 -0.20264869 -0.93626911 -1.6150067 -388.92411 0 822600 -388.92412 -388.92412 0.052241768 0.11159976 0.034152367 0.010973178 -388.92412 0 822700 -388.92412 -388.92412 0.04378268 0.026717095 0.054893806 0.049737141 -388.92412 0 822800 -388.92412 -388.92412 0.00026388781 0.0056192868 0.0014625607 -0.006290184 -388.92412 0 822900 -388.92412 -388.92412 -0.00050667734 -0.0011100961 0.0012541011 -0.001664037 -388.92412 0 823000 -388.92412 -388.92412 1.102611e-05 4.34534e-05 -4.513218e-06 -5.8618516e-06 -388.92412 0 823100 -388.92412 -388.92412 1.2784605e-05 5.4930583e-06 1.4871551e-05 1.7989207e-05 -388.92412 0 823197 -388.92412 -388.92412 -1.2387688e-06 -2.1832776e-06 -6.8943372e-07 -8.4359521e-07 -388.92412 0 Loop time of 1.21197 on 1 procs for 1317 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.915146734 -388.924115385 -388.924115385 Force two-norm initial, final = 0.909595 3.54131e-09 Force max component initial, final = 0.846123 2.63148e-09 Final line search alpha, max atom move = 1 2.63148e-09 Iterations, force evaluations = 1317 2633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98195 | 0.98195 | 0.98195 | 0.0 | 81.02 Neigh | 0.071646 | 0.071646 | 0.071646 | 0.0 | 5.91 Comm | 0.039393 | 0.039393 | 0.039393 | 0.0 | 3.25 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0014358 | 0.0014358 | 0.0014358 | 0.0 | 0.12 Other | | 0.1173 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 164 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 : 823197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823197 -389.0323 -389.0323 -324.22998 -79.344763 -149.50762 -743.83756 -389.0323 0 823200 -389.03515 -389.03515 1029.9372 749.00669 899.68436 1441.1205 -389.03515 0 823300 -389.04142 -389.04142 -36.328755 -29.913943 -39.252676 -39.819645 -389.04142 0 823400 -389.04146 -389.04146 0.27559176 0.23996431 0.41182855 0.17498243 -389.04146 0 823500 -389.04146 -389.04146 0.43422818 0.65255699 -0.1790313 0.82915886 -389.04146 0 823600 -389.04146 -389.04146 0.018469705 -0.18012704 0.075292606 0.16024355 -389.04146 0 823700 -389.04146 -389.04146 0.010808558 0.0070415398 0.038184163 -0.01280003 -389.04146 0 823800 -389.04146 -389.04146 0.00050866812 0.0068956549 -0.0008142677 -0.0045553829 -389.04146 0 823900 -389.04146 -389.04146 4.4766006e-05 0.00010255035 7.8979154e-05 -4.7231488e-05 -389.04146 0 823960 -389.04146 -389.04146 1.9881516e-05 2.0304247e-05 1.9550309e-05 1.9789994e-05 -389.04146 0 Loop time of 0.720047 on 1 procs for 763 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 = -389.032303938 -389.041457364 -389.041457364 Force two-norm initial, final = 0.960761 5.0562e-08 Force max component initial, final = 0.89676 2.44559e-08 Final line search alpha, max atom move = 1 2.44559e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58621 | 0.58621 | 0.58621 | 0.0 | 81.41 Neigh | 0.041092 | 0.041092 | 0.041092 | 0.0 | 5.71 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 3.34 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.12 Other | | 0.0677 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 90 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823960 -389.15663 -389.15663 -290.6472 -41.402713 -109.91684 -720.62204 -389.15663 0 824000 -389.16498 -389.16498 -87.669662 -72.483598 -87.729486 -102.7959 -389.16498 0 824100 -389.16522 -389.16522 -10.340309 -10.612556 -6.6249877 -13.783384 -389.16522 0 824200 -389.16523 -389.16523 0.64330966 -1.2478346 0.34627496 2.8314887 -389.16523 0 824300 -389.16523 -389.16523 -0.042177134 0.21756489 0.73834563 -1.0824419 -389.16523 0 824400 -389.16523 -389.16523 -0.089504759 -0.07813727 -0.017222354 -0.17315465 -389.16523 0 824500 -389.16523 -389.16523 -0.078803818 -0.074792003 -0.081810717 -0.079808734 -389.16523 0 824600 -389.16523 -389.16523 -0.16487748 -0.094503328 -0.15216993 -0.2479592 -389.16523 0 824700 -389.16523 -389.16523 0.055784396 0.12929372 0.045510036 -0.0074505732 -389.16523 0 824800 -389.16523 -389.16523 -3.2650196e-06 -5.8677217e-05 3.1752195e-05 1.7129963e-05 -389.16523 0 824900 -389.16523 -389.16523 1.4258571e-08 4.8646644e-08 -5.8041833e-08 5.2170902e-08 -389.16523 0 825000 -389.16523 -389.16523 1.1806613e-08 9.7322154e-09 1.2642759e-08 1.3044866e-08 -389.16523 0 825009 -389.16523 -389.16523 -7.9367837e-10 -1.5294299e-09 -2.0467958e-10 -6.4692565e-10 -389.16523 0 Loop time of 0.952777 on 1 procs for 1049 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 = -389.15662812 -389.165229461 -389.165229461 Force two-norm initial, final = 0.926192 2.90819e-12 Force max component initial, final = 0.86822 1.8412e-12 Final line search alpha, max atom move = 1 1.8412e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75993 | 0.75993 | 0.75993 | 0.0 | 79.76 Neigh | 0.074349 | 0.074349 | 0.074349 | 0.0 | 7.80 Comm | 0.03113 | 0.03113 | 0.03113 | 0.0 | 3.27 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.11 Other | | 0.08612 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 172 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 : 825009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825009 -389.27971 -389.27971 -244.55582 -44.066854 -51.417842 -638.18275 -389.27971 0 825100 -389.28686 -389.28686 0.79961415 0.80046002 1.1795001 0.41888228 -389.28686 0 825200 -389.28688 -389.28688 -1.6586817 -1.6090534 -0.74780878 -2.619183 -389.28688 0 825300 -389.28688 -389.28688 -1.1587711 -0.22090037 -0.49636783 -2.7590451 -389.28688 0 825400 -389.28688 -389.28688 0.083315021 -0.031488418 0.06665495 0.21477853 -389.28688 0 825500 -389.28688 -389.28688 -0.014631083 -0.011052212 -0.016714977 -0.01612606 -389.28688 0 825600 -389.28688 -389.28688 3.089284e-05 2.1703704e-05 7.0958427e-05 1.638927e-08 -389.28688 0 825700 -389.28688 -389.28688 8.1446728e-07 6.5303893e-07 6.7067314e-07 1.1196898e-06 -389.28688 0 825800 -389.28688 -389.28688 -6.6819551e-09 3.8158171e-08 -2.0960985e-08 -3.7243051e-08 -389.28688 0 825900 -389.28688 -389.28688 -4.2589388e-10 -8.4209969e-10 -3.9954836e-10 -3.6033592e-11 -389.28688 0 825904 -389.28688 -389.28688 1.004981e-09 1.4469038e-09 1.1221915e-09 4.4584762e-10 -389.28688 0 Loop time of 0.794637 on 1 procs for 895 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 = -389.279713656 -389.286880809 -389.286880809 Force two-norm initial, final = 0.8233 4.0559e-12 Force max component initial, final = 0.768525 1.74138e-12 Final line search alpha, max atom move = 1 1.74138e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65541 | 0.65541 | 0.65541 | 0.0 | 82.48 Neigh | 0.037486 | 0.037486 | 0.037486 | 0.0 | 4.72 Comm | 0.025341 | 0.025341 | 0.025341 | 0.0 | 3.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.12 Other | | 0.07526 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 80 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 : 825904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825904 -389.39209 -389.39209 -206.51835 -91.054125 4.957734 -533.45865 -389.39209 0 826000 -389.39741 -389.39741 -0.66217427 -2.4265307 0.24990634 0.19010155 -389.39741 0 826100 -389.39744 -389.39744 0.094800144 0.023908953 1.6009366 -1.3404451 -389.39744 0 826200 -389.39744 -389.39744 -0.087412745 -0.076499076 -0.10010426 -0.085634901 -389.39744 0 826300 -389.39744 -389.39744 1.2603402e-06 4.6807584e-05 4.1050984e-05 -8.4077547e-05 -389.39744 0 826400 -389.39744 -389.39744 -2.0516738e-07 -1.1800982e-06 1.8207959e-07 3.8251651e-07 -389.39744 0 826467 -389.39744 -389.39744 -9.6345042e-09 -7.5816744e-09 -1.4066873e-08 -7.2549656e-09 -389.39744 0 Loop time of 0.531939 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 = -389.392088712 -389.397439509 -389.397439509 Force two-norm initial, final = 0.700135 2.22668e-11 Force max component initial, final = 0.642196 1.69284e-11 Final line search alpha, max atom move = 1 1.69284e-11 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42233 | 0.42233 | 0.42233 | 0.0 | 79.39 Neigh | 0.042506 | 0.042506 | 0.042506 | 0.0 | 7.99 Comm | 0.01748 | 0.01748 | 0.01748 | 0.0 | 3.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.12 Other | | 0.0489 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826467 -389.48545 -389.48545 -182.06568 -154.72728 31.487134 -422.95691 -389.48545 0 826500 -389.48903 -389.48903 11.71112 77.534734 -55.904135 13.50276 -389.48903 0 826600 -389.48912 -389.48912 -0.40393634 -2.1424794 -1.8755871 2.8062575 -389.48912 0 826700 -389.48912 -389.48912 0.11272847 0.12144298 0.14385327 0.072889142 -389.48912 0 826800 -389.48912 -389.48912 2.8596326e-05 0.0019782424 -0.00066284729 -0.0012296061 -389.48912 0 826900 -389.48912 -389.48912 1.9914988e-07 1.6810171e-06 1.8481544e-06 -2.9317219e-06 -389.48912 0 827000 -389.48912 -389.48912 -3.1862998e-09 -2.5531712e-09 6.8730941e-09 -1.3878822e-08 -389.48912 0 827051 -389.48912 -389.48912 -4.6165107e-08 -4.1749115e-08 -4.6522946e-08 -5.0223262e-08 -389.48912 0 Loop time of 0.537671 on 1 procs for 584 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485451496 -389.489123747 -389.489123747 Force two-norm initial, final = 0.584465 9.71373e-11 Force max component initial, final = 0.509047 6.04554e-11 Final line search alpha, max atom move = 1 6.04554e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44162 | 0.44162 | 0.44162 | 0.0 | 82.14 Neigh | 0.026132 | 0.026132 | 0.026132 | 0.0 | 4.86 Comm | 0.017664 | 0.017664 | 0.017664 | 0.0 | 3.29 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.11 Other | | 0.05154 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827051 -389.55496 -389.55496 -143.85886 -172.99741 41.541395 -300.12057 -389.55496 0 827100 -389.557 -389.557 -5.0587138 -3.6853381 -5.4672274 -6.0235759 -389.557 0 827200 -389.55703 -389.55703 -1.0997204 -1.2870316 -1.0765069 -0.9356227 -389.55703 0 827300 -389.55703 -389.55703 -0.022723694 -0.057294033 0.097252794 -0.10812984 -389.55703 0 827400 -389.55703 -389.55703 0.094739868 0.013379288 0.13113689 0.13970342 -389.55703 0 827500 -389.55703 -389.55703 0.0019512052 -0.0015959144 0.0063904431 0.0010590869 -389.55703 0 827600 -389.55703 -389.55703 -2.4596827e-05 9.5098617e-05 -0.00017212275 3.2336476e-06 -389.55703 0 827700 -389.55703 -389.55703 1.2076214e-06 1.154054e-06 1.2622763e-06 1.2065339e-06 -389.55703 0 827800 -389.55703 -389.55703 2.2861116e-08 5.7665961e-08 1.0466158e-07 -9.3744199e-08 -389.55703 0 827900 -389.55703 -389.55703 -1.8212537e-08 -1.9743069e-08 -1.6008948e-08 -1.8885596e-08 -389.55703 0 827916 -389.55703 -389.55703 6.5174509e-09 1.334692e-09 1.3145181e-08 5.0724798e-09 -389.55703 0 Loop time of 0.74414 on 1 procs for 865 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 = -389.554956941 -389.55702915 -389.55702915 Force two-norm initial, final = 0.449079 1.84701e-11 Force max component initial, final = 0.361134 1.58119e-11 Final line search alpha, max atom move = 1 1.58119e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62963 | 0.62963 | 0.62963 | 0.0 | 84.61 Neigh | 0.01712 | 0.01712 | 0.01712 | 0.0 | 2.30 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 3.13 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.11 Other | | 0.07309 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 827916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827916 -389.59889 -389.59889 -79.35723 -131.51756 46.970825 -153.52495 -389.59889 0 828000 -389.59955 -389.59955 -6.2107542 -0.39673692 -2.4689265 -15.766599 -389.59955 0 828100 -389.59956 -389.59956 -0.016517441 -0.063173807 -0.18080249 0.19442397 -389.59956 0 828200 -389.59956 -389.59956 -0.021011785 -0.13757076 0.0097763776 0.064759028 -389.59956 0 828300 -389.59956 -389.59956 0.0018761101 0.001657507 0.0019843297 0.0019864938 -389.59956 0 828400 -389.59956 -389.59956 1.4977174e-05 3.9246223e-05 3.440506e-05 -2.871976e-05 -389.59956 0 828500 -389.59956 -389.59956 -5.7030499e-07 -1.0008879e-06 4.165685e-07 -1.1265956e-06 -389.59956 0 828504 -389.59956 -389.59956 -6.2374043e-06 -6.8747967e-06 -5.57158e-06 -6.265836e-06 -389.59956 0 Loop time of 0.552247 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.598888161 -389.599558623 -389.599558623 Force two-norm initial, final = 0.264986 1.31137e-08 Force max component initial, final = 0.184704 8.27111e-09 Final line search alpha, max atom move = 1 8.27111e-09 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44109 | 0.44109 | 0.44109 | 0.0 | 79.87 Neigh | 0.040632 | 0.040632 | 0.040632 | 0.0 | 7.36 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.24 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.12 Other | | 0.05184 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 828504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828504 -389.61778 -389.61778 -19.763121 -72.901764 45.949176 -32.336776 -389.61778 0 828600 -389.61784 -389.61784 -0.015346161 -0.0055352861 -0.026197957 -0.01430524 -389.61784 0 828700 -389.61784 -389.61784 -0.00083872637 0.013302768 -0.0021643588 -0.013654588 -389.61784 0 828739 -389.61784 -389.61784 -4.4798321e-05 -0.00083640535 0.00053231809 0.0001696923 -389.61784 0 Loop time of 0.217852 on 1 procs for 235 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 = -389.617777554 -389.617839676 -389.617839676 Force two-norm initial, final = 0.114082 1.91199e-06 Force max component initial, final = 0.0876983 1.00624e-06 Final line search alpha, max atom move = 1 1.00624e-06 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18823 | 0.18823 | 0.18823 | 0.0 | 86.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006634 | 0.006634 | 0.006634 | 0.0 | 3.05 Output | 4.1246e-05 | 4.1246e-05 | 4.1246e-05 | 0.0 | 0.02 Modify | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.12 Other | | 0.02268 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828739 -389.61377 -389.61377 10.715282 -30.190509 44.60773 17.728625 -389.61377 0 828800 -389.61377 -389.61377 0.26525883 0.25482808 0.31254771 0.22840069 -389.61377 0 828900 -389.61377 -389.61377 -0.0033014235 -0.0057301728 -0.0016388584 -0.0025352393 -389.61377 0 829000 -389.61377 -389.61377 -6.153025e-05 0.00051646722 -0.00039079522 -0.00031026275 -389.61377 0 829100 -389.61377 -389.61377 9.1694817e-10 -9.7801807e-08 -2.7483679e-07 3.7538944e-07 -389.61377 0 829146 -389.61377 -389.61377 8.0621429e-06 9.5382311e-06 6.970379e-06 7.6778185e-06 -389.61377 0 Loop time of 0.34163 on 1 procs for 407 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 = -389.613766128 -389.613774915 -389.613774915 Force two-norm initial, final = 0.0686948 1.6967e-08 Force max component initial, final = 0.0536602 1.14748e-08 Final line search alpha, max atom move = 1 1.14748e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29633 | 0.29633 | 0.29633 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010423 | 0.010423 | 0.010423 | 0.0 | 3.05 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.02 Modify | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.12 Other | | 0.03439 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 829146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829146 -389.59036 -389.59036 18.51386 -39.167585 60.390887 34.318276 -389.59036 0 829200 -389.59044 -389.59044 -3.0798965 -3.1199479 -2.041331 -4.0784106 -389.59044 0 829300 -389.59044 -389.59044 -0.01926595 -0.017633914 -0.020071785 -0.020092149 -389.59044 0 829400 -389.59044 -389.59044 -1.068313e-07 -2.680517e-05 4.7379278e-06 2.1746748e-05 -389.59044 0 829500 -389.59044 -389.59044 -2.043945e-07 -1.5173297e-07 -3.0552261e-07 -1.5592791e-07 -389.59044 0 829596 -389.59044 -389.59044 3.2200015e-08 5.9812309e-08 2.5098446e-08 1.168929e-08 -389.59044 0 Loop time of 0.385917 on 1 procs for 450 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.590355998 -389.590443494 -389.590443494 Force two-norm initial, final = 0.102089 8.02031e-11 Force max component initial, final = 0.0726473 7.19587e-11 Final line search alpha, max atom move = 1 7.19587e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33149 | 0.33149 | 0.33149 | 0.0 | 85.90 Neigh | 0.0036364 | 0.0036364 | 0.0036364 | 0.0 | 0.94 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 3.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03839 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 829596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829596 -389.55409 -389.55409 5.7021074 -85.312139 82.560061 19.858401 -389.55409 0 829600 -389.55425 -389.55425 -25.037565 4.6227803 -73.995508 -5.7399663 -389.55425 0 829700 -389.55427 -389.55427 -0.014369988 0.12686135 -0.13043236 -0.039538951 -389.55427 0 829800 -389.55427 -389.55427 0.054109942 0.038425467 0.04562561 0.07827875 -389.55427 0 829900 -389.55427 -389.55427 -0.0013745753 -0.00022517296 -0.0056022198 0.001703667 -389.55427 0 830000 -389.55427 -389.55427 1.5077374e-05 0.00013674314 -0.00010772113 1.6210111e-05 -389.55427 0 830100 -389.55427 -389.55427 -8.0108909e-09 -1.8257525e-08 -7.9406214e-09 2.1654733e-09 -389.55427 0 830165 -389.55427 -389.55427 1.7788646e-09 -5.878844e-09 1.4264066e-08 -3.0486281e-09 -389.55427 0 Loop time of 0.473256 on 1 procs for 569 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.554086698 -389.554266125 -389.554266125 Force two-norm initial, final = 0.153972 1.97078e-11 Force max component initial, final = 0.102629 1.71574e-11 Final line search alpha, max atom move = 1 1.71574e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41123 | 0.41123 | 0.41123 | 0.0 | 86.89 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.16 Comm | 0.013995 | 0.013995 | 0.013995 | 0.0 | 2.96 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.12 Other | | 0.04661 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830165 -389.51215 -389.51215 21.750315 -57.456761 100.98772 21.719992 -389.51215 0 830200 -389.5124 -389.5124 0.54018798 1.7279187 -0.073853584 -0.033501189 -389.5124 0 830300 -389.5124 -389.5124 0.0017317975 0.048606027 -0.035666514 -0.0077441207 -389.5124 0 830382 -389.5124 -389.5124 8.6949545e-06 0.00023387992 -3.3549016e-05 -0.00017424604 -389.5124 0 Loop time of 0.188763 on 1 procs for 217 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 = -389.512148177 -389.512402889 -389.512402889 Force two-norm initial, final = 0.155786 4.63454e-07 Force max component initial, final = 0.121487 2.81388e-07 Final line search alpha, max atom move = 1 2.81388e-07 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16023 | 0.16023 | 0.16023 | 0.0 | 84.88 Neigh | 0.0035393 | 0.0035393 | 0.0035393 | 0.0 | 1.88 Comm | 0.0057054 | 0.0057054 | 0.0057054 | 0.0 | 3.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.02 Modify | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.12 Other | | 0.01901 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830382 -389.4694 -389.4694 95.059367 73.706171 109.78098 101.69095 -389.4694 0 830400 -389.46977 -389.46977 2.3226564 -2.5459063 3.1111389 6.4027368 -389.46977 0 830500 -389.46979 -389.46979 0.14581556 -0.19771153 1.7678196 -1.1326614 -389.46979 0 830600 -389.46979 -389.46979 0.027368199 1.3724036 -0.44453814 -0.84576083 -389.46979 0 830700 -389.46979 -389.46979 -0.28391653 0.24980796 -0.60213858 -0.49941897 -389.46979 0 830800 -389.46979 -389.46979 -0.00017107779 0.0030045095 -0.00044171751 -0.0030760254 -389.46979 0 830900 -389.46979 -389.46979 4.3964392e-06 3.293814e-06 -6.8426602e-07 1.057977e-05 -389.46979 0 831000 -389.46979 -389.46979 -4.5813108e-08 -1.2200975e-08 2.5957215e-07 -3.848105e-07 -389.46979 0 831100 -389.46979 -389.46979 2.3082504e-09 5.3314327e-09 3.2145099e-09 -1.6211913e-09 -389.46979 0 831200 -389.46979 -389.46979 -5.1361341e-09 -6.0304284e-09 -4.612024e-09 -4.76595e-09 -389.46979 0 831245 -389.46979 -389.46979 2.2548802e-10 1.4759853e-09 2.8498973e-09 -3.6494185e-09 -389.46979 0 Loop time of 0.72604 on 1 procs for 863 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 = -389.469400508 -389.469788308 -389.469788308 Force two-norm initial, final = 0.21333 6.41489e-12 Force max component initial, final = 0.132069 4.39069e-12 Final line search alpha, max atom move = 1 4.39069e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61629 | 0.61629 | 0.61629 | 0.0 | 84.88 Neigh | 0.015572 | 0.015572 | 0.015572 | 0.0 | 2.14 Comm | 0.022685 | 0.022685 | 0.022685 | 0.0 | 3.12 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.11 Other | | 0.07051 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831245 -389.42943 -389.42943 235.27856 298.31971 111.66589 295.85009 -389.42943 0 831300 -389.43044 -389.43044 -0.37597155 17.962597 -16.205042 -2.8854701 -389.43044 0 831400 -389.43047 -389.43047 -0.32816963 0.29634106 -0.94976979 -0.33108015 -389.43047 0 831500 -389.43047 -389.43047 -0.33042606 -0.48580872 -0.18889318 -0.31657629 -389.43047 0 831600 -389.43047 -389.43047 0.0052896436 0.007021269 0.011876586 -0.0030289243 -389.43047 0 831700 -389.43047 -389.43047 -0.0016543287 -0.0024701819 -0.0042660274 0.0017732234 -389.43047 0 831800 -389.43047 -389.43047 4.1110511e-07 -5.448569e-06 3.6277605e-06 3.0541239e-06 -389.43047 0 831900 -389.43047 -389.43047 1.6073299e-08 2.4450985e-08 1.8664326e-08 5.1045874e-09 -389.43047 0 832000 -389.43047 -389.43047 7.3094177e-09 5.7565714e-09 2.2512685e-08 -6.341003e-09 -389.43047 0 832029 -389.43047 -389.43047 1.4357283e-09 4.5597809e-10 -3.9315773e-10 4.2443646e-09 -389.43047 0 Loop time of 0.698909 on 1 procs for 784 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 = -389.429426064 -389.430467124 -389.430467124 Force two-norm initial, final = 0.531744 5.75206e-12 Force max component initial, final = 0.358929 5.10726e-12 Final line search alpha, max atom move = 1 5.10726e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58578 | 0.58578 | 0.58578 | 0.0 | 83.81 Neigh | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.96 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 3.08 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.06 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.06962 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832029 -389.39464 -389.39464 292.64689 354.17027 89.886462 433.88393 -389.39464 0 832100 -389.39613 -389.39613 7.4988149 0.310863 5.5998925 16.585689 -389.39613 0 832200 -389.39615 -389.39615 -0.29149694 0.53467194 -1.94732 0.53815718 -389.39615 0 832300 -389.39615 -389.39615 1.3481489 1.3115716 1.0754348 1.6574401 -389.39615 0 832400 -389.39615 -389.39615 0.11149287 0.065110085 0.011002633 0.25836589 -389.39615 0 832500 -389.39615 -389.39615 -0.00066567711 2.767109e-05 0.0016141958 -0.0036388982 -389.39615 0 832600 -389.39615 -389.39615 -5.0855463e-05 -5.7974647e-05 -4.9923611e-05 -4.4668133e-05 -389.39615 0 832700 -389.39615 -389.39615 -8.1954371e-09 5.0498245e-10 1.8557856e-08 -4.364915e-08 -389.39615 0 832800 -389.39615 -389.39615 -1.8717096e-10 5.2410156e-08 -1.7395428e-08 -3.557624e-08 -389.39615 0 832847 -389.39615 -389.39615 7.8195543e-10 5.8122902e-10 9.0795652e-10 8.5668074e-10 -389.39615 0 Loop time of 0.719324 on 1 procs for 818 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394638435 -389.396150881 -389.396150881 Force two-norm initial, final = 0.68926 3.76264e-12 Force max component initial, final = 0.522192 1.09347e-12 Final line search alpha, max atom move = 1 1.09347e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59169 | 0.59169 | 0.59169 | 0.0 | 82.26 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 4.99 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 3.14 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.03 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.13 Other | | 0.06806 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 81 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 : 832847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832847 -389.3672 -389.3672 273.55666 271.24565 56.313679 493.11065 -389.3672 0 832900 -389.36873 -389.36873 15.23928 28.620136 -15.817835 32.915538 -389.36873 0 833000 -389.36878 -389.36878 1.5987466 0.88047218 -0.20677155 4.1225392 -389.36878 0 833100 -389.36878 -389.36878 -0.28097261 -0.27838736 -0.30590815 -0.25862231 -389.36878 0 833200 -389.36878 -389.36878 0.00018610133 -0.0012028867 -0.0014220811 0.0031832718 -389.36878 0 833300 -389.36878 -389.36878 -6.1169891e-07 -0.00011178825 8.0552607e-06 0.0001018979 -389.36878 0 833400 -389.36878 -389.36878 3.6835027e-09 3.2164701e-08 -1.0640881e-08 -1.0473311e-08 -389.36878 0 833500 -389.36878 -389.36878 9.7436837e-10 -5.1235648e-09 -4.7129227e-09 1.2759593e-08 -389.36878 0 833584 -389.36878 -389.36878 2.3071061e-09 6.7512191e-09 -3.1857105e-10 4.8867034e-10 -389.36878 0 Loop time of 0.655522 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367202168 -389.368777728 -389.368777728 Force two-norm initial, final = 0.685778 8.56925e-12 Force max component initial, final = 0.593698 8.12982e-12 Final line search alpha, max atom move = 1 8.12982e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54561 | 0.54561 | 0.54561 | 0.0 | 83.23 Neigh | 0.025507 | 0.025507 | 0.025507 | 0.0 | 3.89 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 3.12 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.11 Other | | 0.06305 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833584 -389.34777 -389.34777 200.73472 122.09021 21.450911 458.66305 -389.34777 0 833600 -389.34866 -389.34866 -51.14618 -53.778816 -58.688739 -40.970985 -389.34866 0 833700 -389.34892 -389.34892 -7.6835902 -10.352143 -12.593651 -0.10497598 -389.34892 0 833800 -389.34893 -389.34893 -1.4448418 0.19174739 0.61800021 -5.144273 -389.34893 0 833900 -389.34894 -389.34894 1.6241163 2.3691778 2.4452141 0.057956861 -389.34894 0 834000 -389.34894 -389.34894 0.13106974 -0.035028348 0.167296 0.26094157 -389.34894 0 834100 -389.34894 -389.34894 0.2146541 0.27027693 0.19894172 0.17474365 -389.34894 0 834200 -389.34894 -389.34894 0.2709077 0.16699215 0.14815038 0.49758055 -389.34894 0 834300 -389.34894 -389.34894 -0.0052036808 -0.019149494 -0.012525828 0.01606428 -389.34894 0 834400 -389.34894 -389.34894 0.0019580523 0.001271668 0.0004952383 0.0041072506 -389.34894 0 834500 -389.34894 -389.34894 0.0022597696 0.002096575 0.0026689192 0.0020138145 -389.34894 0 834600 -389.34894 -389.34894 1.5018579e-05 1.8192013e-05 3.0607213e-05 -3.7434891e-06 -389.34894 0 834700 -389.34894 -389.34894 4.4711579e-07 1.2849589e-06 7.8203544e-07 -7.2564696e-07 -389.34894 0 834764 -389.34894 -389.34894 2.3386038e-09 -1.8032248e-08 -4.9663217e-10 2.5544692e-08 -389.34894 0 Loop time of 1.11335 on 1 procs for 1180 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 = -389.347766642 -389.348936388 -389.348936388 Force two-norm initial, final = 0.575152 3.95141e-11 Force max component initial, final = 0.552423 3.07592e-11 Final line search alpha, max atom move = 1 3.07592e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86925 | 0.86925 | 0.86925 | 0.0 | 78.08 Neigh | 0.099574 | 0.099574 | 0.099574 | 0.0 | 8.94 Comm | 0.039992 | 0.039992 | 0.039992 | 0.0 | 3.59 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.11 Other | | 0.1031 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 218 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834764 -389.33458 -389.33458 107.80864 -50.415877 -15.212047 389.05385 -389.33458 0 834800 -389.33529 -389.33529 -17.276908 -11.218546 -17.96295 -22.649226 -389.33529 0 834900 -389.33539 -389.33539 0.066408231 -0.31833352 -0.029739296 0.54729751 -389.33539 0 835000 -389.33539 -389.33539 -0.023927739 -0.24383137 0.12572565 0.046322497 -389.33539 0 835100 -389.33539 -389.33539 -7.7800374e-06 -9.9482839e-05 0.0001130669 -3.6924177e-05 -389.33539 0 835200 -389.33539 -389.33539 -2.0841262e-08 -1.4823013e-07 9.4922053e-08 -9.2157133e-09 -389.33539 0 835300 -389.33539 -389.33539 6.8284237e-08 4.7372149e-08 9.2006103e-08 6.5474459e-08 -389.33539 0 835396 -389.33539 -389.33539 -1.1393517e-09 -1.278076e-09 -3.7920185e-09 1.6520393e-09 -389.33539 0 Loop time of 0.571759 on 1 procs for 632 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 = -389.334578379 -389.335389713 -389.335389713 Force two-norm initial, final = 0.474992 6.35123e-12 Force max component initial, final = 0.468709 4.56988e-12 Final line search alpha, max atom move = 1 4.56988e-12 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46395 | 0.46395 | 0.46395 | 0.0 | 81.15 Neigh | 0.031798 | 0.031798 | 0.031798 | 0.0 | 5.56 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 3.53 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.02 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.12 Other | | 0.05502 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 67 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 : 835396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835396 -389.32606 -389.32606 18.089283 -204.19451 -50.647642 309.11 -389.32606 0 835400 -389.32628 -389.32628 -200.13216 -221.54046 -212.95619 -165.89983 -389.32628 0 835500 -389.32665 -389.32665 0.24446661 0.064414877 0.24548264 0.4235023 -389.32665 0 835600 -389.32665 -389.32665 0.3089826 0.11443592 0.61342339 0.19908848 -389.32665 0 835700 -389.32665 -389.32665 0.0014001553 -0.0021817442 0.0048318978 0.0015503124 -389.32665 0 835800 -389.32665 -389.32665 -0.00070671463 -0.00072695492 -0.00076823391 -0.00062495505 -389.32665 0 835900 -389.32665 -389.32665 1.1360948e-08 -4.0257248e-08 1.3783831e-07 -6.3498218e-08 -389.32665 0 836000 -389.32665 -389.32665 4.0895721e-09 4.0537252e-09 8.152008e-09 6.298323e-11 -389.32665 0 836018 -389.32665 -389.32665 8.7556359e-10 4.818153e-09 -8.9941492e-10 -1.2920473e-09 -389.32665 0 Loop time of 0.556151 on 1 procs for 622 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 = -389.326060359 -389.326649654 -389.326649654 Force two-norm initial, final = 0.452469 7.89153e-12 Force max component initial, final = 0.372455 5.80787e-12 Final line search alpha, max atom move = 1 5.80787e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45407 | 0.45407 | 0.45407 | 0.0 | 81.64 Neigh | 0.028723 | 0.028723 | 0.028723 | 0.0 | 5.16 Comm | 0.018589 | 0.018589 | 0.018589 | 0.0 | 3.34 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.12 Other | | 0.05398 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836018 -389.32268 -389.32268 -20.838646 -219.46156 -65.333902 222.27952 -389.32268 0 836100 -389.32305 -389.32305 -5.0837143 -4.8242202 -5.4067234 -5.0201993 -389.32305 0 836200 -389.32305 -389.32305 -0.016662268 0.003026692 -0.0033004132 -0.049713082 -389.32305 0 836300 -389.32305 -389.32305 -0.078094784 -0.072599613 -0.059762972 -0.10192177 -389.32305 0 836400 -389.32305 -389.32305 -0.0017477209 0.065797197 0.026658139 -0.097698499 -389.32305 0 836500 -389.32305 -389.32305 -0.00099653176 -0.0011633303 -0.00078888015 -0.0010373849 -389.32305 0 836600 -389.32305 -389.32305 3.2151353e-05 3.9616899e-05 2.7385154e-05 2.9452005e-05 -389.32305 0 836700 -389.32305 -389.32305 7.565224e-08 7.2195626e-08 6.955738e-08 8.5203715e-08 -389.32305 0 836740 -389.32305 -389.32305 1.9153077e-10 -1.7762314e-10 -2.4479422e-09 3.2001577e-09 -389.32305 0 Loop time of 0.645202 on 1 procs for 722 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 = -389.322675792 -389.323049381 -389.323049381 Force two-norm initial, final = 0.386821 1.52661e-11 Force max component initial, final = 0.267845 3.85454e-12 Final line search alpha, max atom move = 1 3.85454e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54342 | 0.54342 | 0.54342 | 0.0 | 84.23 Neigh | 0.015139 | 0.015139 | 0.015139 | 0.0 | 2.35 Comm | 0.021683 | 0.021683 | 0.021683 | 0.0 | 3.36 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.11 Other | | 0.06407 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836740 -389.32608 -389.32608 -56.696335 -177.3135 -66.238571 73.463069 -389.32608 0 836800 -389.32635 -389.32635 -0.0090205922 0.060460948 -0.046521562 -0.041001163 -389.32635 0 836900 -389.32635 -389.32635 -0.021498546 -0.014848521 -0.025414307 -0.02423281 -389.32635 0 837000 -389.32635 -389.32635 -0.00075556677 -0.0019620573 0.001582726 -0.001887369 -389.32635 0 837100 -389.32635 -389.32635 -5.1826402e-06 -3.9586846e-05 -3.529932e-05 5.9338245e-05 -389.32635 0 837200 -389.32635 -389.32635 3.553492e-09 4.0664479e-08 -1.8721654e-08 -1.1282349e-08 -389.32635 0 837290 -389.32635 -389.32635 2.0845966e-08 1.3683579e-08 1.0798297e-08 3.8056021e-08 -389.32635 0 Loop time of 0.471187 on 1 procs for 550 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 = -389.326078712 -389.326347866 -389.326347866 Force two-norm initial, final = 0.251486 5.10361e-11 Force max component initial, final = 0.213661 4.58454e-11 Final line search alpha, max atom move = 1 4.58454e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40307 | 0.40307 | 0.40307 | 0.0 | 85.54 Neigh | 0.0050366 | 0.0050366 | 0.0050366 | 0.0 | 1.07 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 3.16 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.14 Other | | 0.04742 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837290 -389.33646 -389.33646 -68.823753 -118.13395 -62.375225 -25.962088 -389.33646 0 837300 -389.33676 -389.33676 -0.32147033 2.2455615 0.93527071 -4.1452432 -389.33676 0 837400 -389.33679 -389.33679 -0.26155333 -0.51331284 -0.2699994 -0.0013477331 -389.33679 0 837500 -389.33679 -389.33679 0.046067776 0.021485754 0.053213065 0.063504508 -389.33679 0 837600 -389.33679 -389.33679 0.0020358872 0.0036515326 -0.010894147 0.013350276 -389.33679 0 837700 -389.33679 -389.33679 0.0011665993 0.0012470559 0.0010926417 0.0011601002 -389.33679 0 837800 -389.33679 -389.33679 4.874524e-07 3.8037128e-07 6.4401436e-07 4.3797157e-07 -389.33679 0 837899 -389.33679 -389.33679 -5.5684751e-09 -6.2553267e-09 -1.2686144e-08 2.2360456e-09 -389.33679 0 Loop time of 0.519782 on 1 procs for 609 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 = -389.336456936 -389.336792172 -389.336792172 Force two-norm initial, final = 0.175274 1.74722e-11 Force max component initial, final = 0.142338 1.52829e-11 Final line search alpha, max atom move = 1 1.52829e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44582 | 0.44582 | 0.44582 | 0.0 | 85.77 Neigh | 0.0036678 | 0.0036678 | 0.0036678 | 0.0 | 0.71 Comm | 0.016407 | 0.016407 | 0.016407 | 0.0 | 3.16 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.05313 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 837899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837899 -389.351 -389.351 -89.040922 -116.1231 -61.596123 -89.403544 -389.351 0 837900 -389.35101 -389.35101 13.714944 -4.6509607 34.332975 11.462818 -389.35101 0 838000 -389.3514 -389.3514 -2.3369127 -2.8242373 -2.9914203 -1.1950806 -389.3514 0 838100 -389.3514 -389.3514 0.13668385 0.012992332 -0.11273239 0.5097916 -389.3514 0 838200 -389.3514 -389.3514 -0.25798857 -0.48458727 -0.40406704 0.1146886 -389.3514 0 838300 -389.3514 -389.3514 1.6251019e-05 0.00021609593 -0.00012251994 -4.4822936e-05 -389.3514 0 838400 -389.3514 -389.3514 4.4041167e-06 4.1554756e-06 4.3265747e-06 4.7302998e-06 -389.3514 0 838483 -389.3514 -389.3514 2.4508971e-09 2.4448415e-09 9.1240695e-10 3.9954428e-09 -389.3514 0 Loop time of 0.564317 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 = -389.350997013 -389.351402205 -389.351402205 Force two-norm initial, final = 0.200705 1.1091e-11 Force max component initial, final = 0.139896 4.81316e-12 Final line search alpha, max atom move = 1 4.81316e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44622 | 0.44622 | 0.44622 | 0.0 | 79.07 Neigh | 0.044343 | 0.044343 | 0.044343 | 0.0 | 7.86 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 3.45 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.11 Other | | 0.05354 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 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 : 838483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838483 -389.36325 -389.36325 -73.890342 -82.437303 -49.730846 -89.502878 -389.36325 0 838500 -389.36344 -389.36344 -11.68734 -19.608153 -11.354345 -4.099521 -389.36344 0 838600 -389.36349 -389.36349 5.8817814 10.587331 7.8294777 -0.77146487 -389.36349 0 838700 -389.3635 -389.3635 -1.0048924 -1.3860842 -1.3060993 -0.3224938 -389.3635 0 838800 -389.3635 -389.3635 0.46587129 0.092911852 -0.001240195 1.3059422 -389.3635 0 838900 -389.3635 -389.3635 -0.0010094476 -0.0025814686 -0.00056034352 0.00011346947 -389.3635 0 838934 -389.3635 -389.3635 -0.0042219682 -0.0034549372 -0.0043613938 -0.0048495737 -389.3635 0 Loop time of 0.433515 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 = -389.363247372 -389.363497556 -389.363497556 Force two-norm initial, final = 0.16439 8.89759e-06 Force max component initial, final = 0.107806 5.84125e-06 Final line search alpha, max atom move = 1 5.84125e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3341 | 0.3341 | 0.3341 | 0.0 | 77.07 Neigh | 0.043551 | 0.043551 | 0.043551 | 0.0 | 10.05 Comm | 0.015346 | 0.015346 | 0.015346 | 0.0 | 3.54 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.11 Other | | 0.03996 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 96 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 : 838934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838934 -389.36655 -389.36655 -12.152886 13.02183 -31.540385 -17.940104 -389.36655 0 839000 -389.36656 -389.36656 0.28663589 0.12981873 0.036722855 0.69336609 -389.36656 0 839100 -389.36656 -389.36656 0.51386719 0.93654848 0.18127683 0.42377626 -389.36656 0 839200 -389.36656 -389.36656 0.16557669 0.0032423503 -0.081026434 0.57451416 -389.36656 0 839300 -389.36656 -389.36656 -0.0091418305 -0.021354785 -0.015676781 0.0096060752 -389.36656 0 839400 -389.36656 -389.36656 -9.650149e-06 0.0024255972 -0.0015817285 -0.00087281913 -389.36656 0 839500 -389.36656 -389.36656 1.1416298e-06 0.00013122542 -0.00013979073 1.1990202e-05 -389.36656 0 839600 -389.36656 -389.36656 1.3550929e-07 -1.9082874e-07 1.8538735e-07 4.1196926e-07 -389.36656 0 839700 -389.36656 -389.36656 -2.9938801e-09 6.0065373e-09 -1.5010712e-08 2.2534437e-11 -389.36656 0 839705 -389.36656 -389.36656 2.51211e-09 3.4276529e-09 1.5074853e-09 2.6011919e-09 -389.36656 0 Loop time of 0.656488 on 1 procs for 771 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 = -389.366552354 -389.36656241 -389.36656241 Force two-norm initial, final = 0.0471605 1.27501e-11 Force max component initial, final = 0.0379848 4.12773e-12 Final line search alpha, max atom move = 1 4.12773e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56832 | 0.56832 | 0.56832 | 0.0 | 86.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019988 | 0.019988 | 0.019988 | 0.0 | 3.04 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.13 Other | | 0.06714 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 839705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839705 -389.35685 -389.35685 55.151211 104.68112 -9.6362468 70.408761 -389.35685 0 839800 -389.35699 -389.35699 1.8606154 1.176853 3.6870528 0.71794045 -389.35699 0 839900 -389.35699 -389.35699 0.5916659 0.57559549 0.4364098 0.76299241 -389.35699 0 840000 -389.35699 -389.35699 0.70438899 0.1111716 1.6964609 0.30553447 -389.35699 0 840100 -389.35699 -389.35699 0.075651634 0.066716354 0.070162317 0.09007623 -389.35699 0 840200 -389.35699 -389.35699 0.010960152 0.013885421 0.0070211025 0.011973931 -389.35699 0 840300 -389.35699 -389.35699 0.00027653503 0.00029117352 0.0002988952 0.00023953637 -389.35699 0 840400 -389.35699 -389.35699 7.1306068e-06 5.2908149e-06 8.0290327e-06 8.0719727e-06 -389.35699 0 840500 -389.35699 -389.35699 -1.0641734e-10 -1.3935507e-09 -5.8675151e-10 1.6610502e-09 -389.35699 0 840546 -389.35699 -389.35699 8.7621664e-10 -8.9081063e-10 2.4845942e-09 1.0348664e-09 -389.35699 0 Loop time of 0.736915 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356845905 -389.3569939 -389.3569939 Force two-norm initial, final = 0.155912 4.9566e-12 Force max component initial, final = 0.126067 2.99276e-12 Final line search alpha, max atom move = 1 2.99276e-12 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62689 | 0.62689 | 0.62689 | 0.0 | 85.07 Neigh | 0.010791 | 0.010791 | 0.010791 | 0.0 | 1.46 Comm | 0.02318 | 0.02318 | 0.02318 | 0.0 | 3.15 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.12 Other | | 0.075 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 840546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840546 -389.33274 -389.33274 105.74309 169.07297 5.7956417 142.36065 -389.33274 0 840600 -389.33339 -389.33339 -2.9465062 -5.7683234 -5.63456 2.5633647 -389.33339 0 840700 -389.33341 -389.33341 0.37484401 -1.0308609 2.5510565 -0.39566359 -389.33341 0 840800 -389.33341 -389.33341 -0.81040985 -0.90549828 -0.52506775 -1.0006635 -389.33341 0 840900 -389.33341 -389.33341 0.3861862 0.39558887 0.37095115 0.39201858 -389.33341 0 841000 -389.33341 -389.33341 0.033418554 0.029601434 0.036098477 0.034555751 -389.33341 0 841100 -389.33341 -389.33341 0.0088618471 0.010081009 0.010754243 0.0057502894 -389.33341 0 841200 -389.33341 -389.33341 0.0018085104 0.001385288 0.0024103792 0.001629864 -389.33341 0 841300 -389.33341 -389.33341 3.6920772e-08 6.4080476e-07 2.8596299e-06 -3.3896723e-06 -389.33341 0 841338 -389.33341 -389.33341 7.8540471e-07 -1.8318207e-06 4.0507849e-06 1.3725e-07 -389.33341 0 Loop time of 0.657596 on 1 procs for 792 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 = -389.332738759 -389.333406901 -389.333406901 Force two-norm initial, final = 0.276019 5.39908e-09 Force max component initial, final = 0.203636 4.88046e-09 Final line search alpha, max atom move = 1 4.88046e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5513 | 0.5513 | 0.5513 | 0.0 | 83.84 Neigh | 0.020114 | 0.020114 | 0.020114 | 0.0 | 3.06 Comm | 0.020711 | 0.020711 | 0.020711 | 0.0 | 3.15 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.12 Other | | 0.06453 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841338 -389.29427 -389.29427 139.76871 193.73713 22.247045 203.32197 -389.29427 0 841400 -389.2957 -389.2957 12.274636 25.575483 3.5040055 7.7444197 -389.2957 0 841500 -389.29574 -389.29574 -0.020556799 1.5452738 -1.311258 -0.2956862 -389.29574 0 841600 -389.29574 -389.29574 0.069792191 -0.20740962 -0.54792378 0.96470997 -389.29574 0 841700 -389.29574 -389.29574 -0.0017817576 -0.0018187648 0.00038563991 -0.003912148 -389.29574 0 841800 -389.29574 -389.29574 -0.0031280782 -0.0010840484 -0.003136078 -0.0051641081 -389.29574 0 841900 -389.29574 -389.29574 4.004554e-05 3.6053935e-05 4.1591316e-05 4.2491367e-05 -389.29574 0 842000 -389.29574 -389.29574 2.7000887e-09 5.3454901e-08 -1.0473973e-07 5.9385093e-08 -389.29574 0 842100 -389.29574 -389.29574 7.0840863e-09 3.5660286e-09 1.0044275e-07 -8.275652e-08 -389.29574 0 842134 -389.29574 -389.29574 6.0387004e-09 6.3590599e-09 4.4034017e-09 7.3536395e-09 -389.29574 0 Loop time of 0.702128 on 1 procs for 796 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 = -389.294269138 -389.29573986 -389.29573986 Force two-norm initial, final = 0.359294 1.81001e-11 Force max component initial, final = 0.244941 8.85893e-12 Final line search alpha, max atom move = 1 8.85893e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58679 | 0.58679 | 0.58679 | 0.0 | 83.57 Neigh | 0.021839 | 0.021839 | 0.021839 | 0.0 | 3.11 Comm | 0.021968 | 0.021968 | 0.021968 | 0.0 | 3.13 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.12 Other | | 0.07056 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842134 -389.2407 -389.2407 152.13382 170.55619 38.490969 247.35431 -389.2407 0 842200 -389.24328 -389.24328 3.3896741 10.182873 4.0076278 -4.0214788 -389.24328 0 842300 -389.24329 -389.24329 0.87312949 0.094261171 0.716043 1.8090843 -389.24329 0 842400 -389.24329 -389.24329 0.0016349164 0.032085797 -0.045365786 0.018184738 -389.24329 0 842500 -389.24329 -389.24329 -0.0032868425 -0.00053809187 -0.024040479 0.014718044 -389.24329 0 842600 -389.24329 -389.24329 -2.504833e-06 2.5619345e-07 -3.6758595e-06 -4.0948329e-06 -389.24329 0 842700 -389.24329 -389.24329 3.33009e-08 -1.6241487e-07 -2.4074779e-07 5.0306537e-07 -389.24329 0 842740 -389.24329 -389.24329 9.9135398e-09 1.2470983e-08 9.3958292e-09 7.8738077e-09 -389.24329 0 Loop time of 0.531336 on 1 procs for 606 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 = -389.240701958 -389.243294423 -389.243294423 Force two-norm initial, final = 0.402902 2.30792e-11 Force max component initial, final = 0.29807 1.50324e-11 Final line search alpha, max atom move = 1 1.50324e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4336 | 0.4336 | 0.4336 | 0.0 | 81.61 Neigh | 0.028624 | 0.028624 | 0.028624 | 0.0 | 5.39 Comm | 0.017081 | 0.017081 | 0.017081 | 0.0 | 3.21 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.02 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.11 Other | | 0.05134 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842740 -389.17231 -389.17231 123.33111 75.927414 57.811304 236.25461 -389.17231 0 842800 -389.17573 -389.17573 -1.6146562 -0.39243189 -6.5080712 2.0565346 -389.17573 0 842900 -389.17576 -389.17576 -0.019697678 0.1475636 -0.41421753 0.2075609 -389.17576 0 843000 -389.17576 -389.17576 0.15489611 0.19435163 0.16451903 0.10581768 -389.17576 0 843100 -389.17576 -389.17576 -0.0079636077 0.014472632 -0.026264692 -0.012098762 -389.17576 0 843200 -389.17576 -389.17576 -0.00071273945 -0.0004712603 -0.00011170783 -0.0015552502 -389.17576 0 843300 -389.17576 -389.17576 4.1959743e-05 5.0400661e-05 2.7497889e-05 4.7980677e-05 -389.17576 0 843400 -389.17576 -389.17576 1.7553243e-08 1.0797972e-08 3.3029124e-08 8.8326329e-09 -389.17576 0 843464 -389.17576 -389.17576 -2.5904158e-08 -2.4852565e-08 -2.6837925e-08 -2.6021984e-08 -389.17576 0 Loop time of 0.660956 on 1 procs for 724 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 = -389.172306127 -389.175762418 -389.175762418 Force two-norm initial, final = 0.371492 5.43717e-11 Force max component initial, final = 0.284775 3.23526e-11 Final line search alpha, max atom move = 1 3.23526e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54675 | 0.54675 | 0.54675 | 0.0 | 82.72 Neigh | 0.025799 | 0.025799 | 0.025799 | 0.0 | 3.90 Comm | 0.02144 | 0.02144 | 0.02144 | 0.0 | 3.24 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.19 Other | | 0.06554 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843464 -389.0907 -389.0907 101.24348 -16.249418 80.605745 239.3741 -389.0907 0 843500 -389.0947 -389.0947 -4.4727703 -6.03962 -2.778261 -4.6004298 -389.0947 0 843600 -389.09472 -389.09472 -6.8091106 -8.2300168 -6.9451299 -5.252185 -389.09472 0 843700 -389.09474 -389.09474 0.16984758 -1.5910535 0.84307432 1.257522 -389.09474 0 843800 -389.09474 -389.09474 0.17022472 0.058136248 -0.069701554 0.52223945 -389.09474 0 843900 -389.09474 -389.09474 -0.0046827954 -0.014431653 0.027522116 -0.027138849 -389.09474 0 844000 -389.09474 -389.09474 -0.00055693827 -0.0028632231 0.0015811042 -0.00038869589 -389.09474 0 844100 -389.09474 -389.09474 -1.6595744e-06 -1.1002011e-05 2.4718473e-06 3.5514407e-06 -389.09474 0 844200 -389.09474 -389.09474 3.6293539e-09 3.9976359e-08 2.240594e-08 -5.1494237e-08 -389.09474 0 844300 -389.09474 -389.09474 -3.2888675e-09 -5.2707197e-09 -6.1204208e-09 1.5245381e-09 -389.09474 0 844338 -389.09474 -389.09474 5.1580416e-09 4.9812184e-09 5.4813713e-09 5.0115353e-09 -389.09474 0 Loop time of 0.746296 on 1 procs for 874 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 = -389.090697816 -389.094737344 -389.094737344 Force two-norm initial, final = 0.382744 1.1168e-11 Force max component initial, final = 0.288602 6.6085e-12 Final line search alpha, max atom move = 1 6.6085e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62469 | 0.62469 | 0.62469 | 0.0 | 83.71 Neigh | 0.024015 | 0.024015 | 0.024015 | 0.0 | 3.22 Comm | 0.023656 | 0.023656 | 0.023656 | 0.0 | 3.17 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.12 Other | | 0.07285 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 53 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 : 844338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844338 -388.99943 -388.99943 135.91292 -27.555445 109.66342 325.63078 -388.99943 0 844400 -389.00408 -389.00408 -31.888661 -32.551747 -24.735634 -38.378601 -389.00408 0 844500 -389.00414 -389.00414 2.8541841 0.68093003 2.2702031 5.6114191 -389.00414 0 844600 -389.00415 -389.00415 0.5431451 0.27052011 0.44182058 0.91709463 -389.00415 0 844700 -389.00415 -389.00415 -0.39627785 -0.1568269 -0.56628545 -0.46572121 -389.00415 0 844800 -389.00415 -389.00415 -0.019750724 0.073804946 -0.015701635 -0.11735548 -389.00415 0 844900 -389.00415 -389.00415 -0.071029339 -0.054243057 -0.066031161 -0.092813798 -389.00415 0 845000 -389.00415 -389.00415 -0.0012311755 0.0060408633 -0.0059372016 -0.0037971882 -389.00415 0 845100 -389.00415 -389.00415 5.1718631e-08 6.1071059e-07 1.2400889e-06 -1.6956436e-06 -389.00415 0 845200 -389.00415 -389.00415 1.2341578e-09 1.040616e-08 -3.582465e-09 -3.1212221e-09 -389.00415 0 845227 -389.00415 -389.00415 -2.4737159e-09 2.0298635e-09 -2.0829489e-10 -9.2427162e-09 -389.00415 0 Loop time of 0.823449 on 1 procs for 889 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 = -388.99943179 -389.00414568 -389.00414568 Force two-norm initial, final = 0.481988 1.2013e-11 Force max component initial, final = 0.39268 1.11455e-11 Final line search alpha, max atom move = 1 1.11455e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64178 | 0.64178 | 0.64178 | 0.0 | 77.94 Neigh | 0.077285 | 0.077285 | 0.077285 | 0.0 | 9.39 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 3.37 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.11 Other | | 0.07555 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 161 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 : 845227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845227 -388.90551 -388.90551 209.51259 33.355333 136.56522 458.6172 -388.90551 0 845300 -388.91113 -388.91113 -18.572459 -29.732216 -20.507915 -5.4772453 -388.91113 0 845400 -388.91123 -388.91123 10.986141 12.768655 6.0294943 14.160274 -388.91123 0 845500 -388.91123 -388.91123 4.8835735 5.0929269 4.781985 4.7758088 -388.91123 0 845600 -388.91123 -388.91123 -0.055587969 -0.060424463 -0.054900117 -0.051439328 -388.91123 0 845700 -388.91123 -388.91123 -0.012094498 -0.04165158 0.028277851 -0.022909766 -388.91123 0 845800 -388.91123 -388.91123 -7.6151e-06 -0.00078955633 -0.00041941275 0.0011861238 -388.91123 0 845900 -388.91123 -388.91123 1.385049e-05 2.105733e-05 1.105062e-05 9.4435198e-06 -388.91123 0 845933 -388.91123 -388.91123 -4.1118966e-10 -2.28386e-09 -1.2682565e-07 1.2787594e-07 -388.91123 0 Loop time of 0.658716 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.9055138 -388.911231529 -388.911231529 Force two-norm initial, final = 0.630546 1.13793e-09 Force max component initial, final = 0.553211 2.34023e-10 Final line search alpha, max atom move = 0.5 1.17012e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50492 | 0.50492 | 0.50492 | 0.0 | 76.65 Neigh | 0.068631 | 0.068631 | 0.068631 | 0.0 | 10.42 Comm | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.47 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.11 Other | | 0.06145 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 845933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845933 -388.81735 -388.81735 242.72087 75.341611 135.37352 517.44748 -388.81735 0 846000 -388.82324 -388.82324 -0.1991586 -2.5430862 -2.0009621 3.9465726 -388.82324 0 846100 -388.8233 -388.8233 1.055367 1.0111641 0.82210912 1.3328278 -388.8233 0 846200 -388.8233 -388.8233 0.43768007 0.011071558 0.45168003 0.85028864 -388.8233 0 846300 -388.8233 -388.8233 0.052638323 0.055458534 -0.15270241 0.25515884 -388.8233 0 846400 -388.8233 -388.8233 0.019382197 -0.1644029 0.20511512 0.017434378 -388.8233 0 846500 -388.8233 -388.8233 -1.2948561e-05 0.00010234188 -0.00012436322 -1.682434e-05 -388.8233 0 846600 -388.8233 -388.8233 -4.6570186e-07 -7.8219049e-07 4.4010321e-06 -5.0159472e-06 -388.8233 0 846700 -388.8233 -388.8233 2.3228394e-09 6.875013e-07 -2.4500797e-07 -4.3552482e-07 -388.8233 0 846800 -388.8233 -388.8233 5.0802195e-09 7.0439953e-09 1.1795297e-09 7.0171336e-09 -388.8233 0 846846 -388.8233 -388.8233 3.4117371e-09 3.5549372e-09 4.2619313e-09 2.4183428e-09 -388.8233 0 Loop time of 0.815355 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.817353227 -388.823304896 -388.823304896 Force two-norm initial, final = 0.695069 7.4645e-12 Force max component initial, final = 0.624458 5.14557e-12 Final line search alpha, max atom move = 1 5.14557e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6622 | 0.6622 | 0.6622 | 0.0 | 81.22 Neigh | 0.047996 | 0.047996 | 0.047996 | 0.0 | 5.89 Comm | 0.026186 | 0.026186 | 0.026186 | 0.0 | 3.21 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.12 Other | | 0.07781 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 108 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 : 846846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846846 -388.82158 -388.82158 46.990559 9.421965 45.399608 86.150103 -388.82158 0 846900 -388.82166 -388.82166 -1.0882145 -1.230698 -0.99062375 -1.0433216 -388.82166 0 847000 -388.82166 -388.82166 0.17114981 0.15163143 0.18671979 0.17509821 -388.82166 0 847100 -388.82166 -388.82166 -0.016569373 -0.0093597373 -0.037074884 -0.003273498 -388.82166 0 847200 -388.82166 -388.82166 0.00030899926 -7.746373e-06 0.0019942876 -0.0010595435 -388.82166 0 847300 -388.82166 -388.82166 -3.7255832e-05 -3.5879949e-05 -2.2584377e-05 -5.3303169e-05 -388.82166 0 847400 -388.82166 -388.82166 4.2898711e-07 6.1750281e-07 3.8946547e-07 2.7999305e-07 -388.82166 0 847500 -388.82166 -388.82166 3.6414628e-11 2.7644504e-10 -6.303623e-11 -1.0416493e-10 -388.82166 0 847600 -388.82166 -388.82166 -7.2568257e-10 3.9901086e-10 -2.3010005e-09 -2.7505804e-10 -388.82166 0 847609 -388.82166 -388.82166 1.1607671e-09 2.1581383e-09 2.3205607e-10 1.092107e-09 -388.82166 0 Loop time of 0.67253 on 1 procs for 763 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 = -388.821579598 -388.821660216 -388.821660216 Force two-norm initial, final = 0.119893 3.22746e-12 Force max component initial, final = 0.104022 2.60616e-12 Final line search alpha, max atom move = 1 2.60616e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56983 | 0.56983 | 0.56983 | 0.0 | 84.73 Neigh | 0.013784 | 0.013784 | 0.013784 | 0.0 | 2.05 Comm | 0.020457 | 0.020457 | 0.020457 | 0.0 | 3.04 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.06749 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 Neighbor list builds = 27 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 : 847609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847609 -388.7379 -388.7379 225.2452 69.479245 127.41647 478.83989 -388.7379 0 847700 -388.74323 -388.74323 -6.0695666 -6.917111 -5.1803157 -6.1112732 -388.74323 0 847800 -388.74333 -388.74333 -1.0045475 -4.6945441 -3.4196156 5.1005171 -388.74333 0 847900 -388.74333 -388.74333 -1.8977131 -2.4811205 -3.381106 0.16908708 -388.74333 0 848000 -388.74333 -388.74333 -0.38321835 -0.2998077 -0.40869006 -0.4411573 -388.74333 0 848100 -388.74333 -388.74333 -0.0032661122 0.0018950071 -0.0040925494 -0.0076007943 -388.74333 0 848200 -388.74333 -388.74333 1.3012843e-06 -1.3889716e-05 5.9404782e-06 1.1853091e-05 -388.74333 0 848236 -388.74333 -388.74333 5.8096105e-06 -5.2586299e-08 9.038052e-06 8.4433657e-06 -388.74333 0 Loop time of 0.632078 on 1 procs for 627 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 = -388.73790299 -388.74333243 -388.74333243 Force two-norm initial, final = 0.643633 2.16714e-08 Force max component initial, final = 0.578225 1.09192e-08 Final line search alpha, max atom move = 1 1.09192e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46622 | 0.46622 | 0.46622 | 0.0 | 73.76 Neigh | 0.086984 | 0.086984 | 0.086984 | 0.0 | 13.76 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.47 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.11 Other | | 0.05613 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 171 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 : 848236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848236 -388.67124 -388.67124 221.33446 89.475952 101.90947 472.61796 -388.67124 0 848300 -388.67744 -388.67744 -9.9442701 -24.531143 12.477078 -17.778745 -388.67744 0 848400 -388.67751 -388.67751 0.081170025 0.054869276 0.05890748 0.12973332 -388.67751 0 848500 -388.67751 -388.67751 -0.021870317 -0.081847728 0.11979505 -0.10355827 -388.67751 0 848600 -388.67751 -388.67751 0.013741116 0.034095396 0.0053635623 0.0017643899 -388.67751 0 848700 -388.67751 -388.67751 0.025978263 0.036465564 0.037641291 0.0038279341 -388.67751 0 848800 -388.67751 -388.67751 0.00020363438 0.00072428768 6.9013121e-05 -0.00018239765 -388.67751 0 848900 -388.67751 -388.67751 0.0003557477 0.00028738568 0.00042055117 0.00035930625 -388.67751 0 849000 -388.67751 -388.67751 -1.9977361e-08 -1.1908452e-06 -2.7765008e-07 1.4085632e-06 -388.67751 0 849100 -388.67751 -388.67751 3.9880972e-09 -1.4058762e-09 4.4154907e-09 8.954677e-09 -388.67751 0 849175 -388.67751 -388.67751 -8.605719e-09 -6.2129531e-09 -6.115925e-09 -1.3488279e-08 -388.67751 0 Loop time of 0.811464 on 1 procs for 939 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 = -388.671238306 -388.677507888 -388.677507888 Force two-norm initial, final = 0.631743 1.96151e-11 Force max component initial, final = 0.57101 1.62956e-11 Final line search alpha, max atom move = 1 1.62956e-11 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 83.46 Neigh | 0.028228 | 0.028228 | 0.028228 | 0.0 | 3.48 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 3.13 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.12 Other | | 0.07939 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 849175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849175 -388.62457 -388.62457 293.62677 237.75877 125.90591 517.21563 -388.62457 0 849200 -388.6321 -388.6321 -164.15458 -203.31869 -146.03379 -143.11127 -388.6321 0 849300 -388.63389 -388.63389 2.5804298 2.1265732 1.7103396 3.9043767 -388.63389 0 849400 -388.63392 -388.63392 2.1848015 3.4691364 2.3084076 0.77686068 -388.63392 0 849500 -388.63392 -388.63392 0.40121266 -0.13283065 0.6559034 0.68056524 -388.63392 0 849600 -388.63392 -388.63392 -0.030104137 0.26887986 -0.25942938 -0.099762892 -388.63392 0 849700 -388.63392 -388.63392 0.00039400978 -0.0015109443 0.018806489 -0.016113516 -388.63392 0 849800 -388.63392 -388.63392 9.3500031e-05 0.00020204604 4.0849265e-06 7.4369123e-05 -388.63392 0 849835 -388.63392 -388.63392 -1.0156792e-05 0.00011262802 -6.2463409e-05 -8.0634983e-05 -388.63392 0 Loop time of 0.636596 on 1 procs for 660 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 = -388.624565376 -388.633921329 -388.633921329 Force two-norm initial, final = 0.737134 1.84028e-07 Force max component initial, final = 0.62531 1.36292e-07 Final line search alpha, max atom move = 1 1.36292e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48298 | 0.48298 | 0.48298 | 0.0 | 75.87 Neigh | 0.073649 | 0.073649 | 0.073649 | 0.0 | 11.57 Comm | 0.023249 | 0.023249 | 0.023249 | 0.0 | 3.65 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.11 Other | | 0.05589 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 Neighbor list builds = 151 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 : 849835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849835 -388.60706 -388.60706 309.13698 352.79254 148.78687 425.83152 -388.60706 0 849900 -388.61357 -388.61357 -40.904478 -21.810215 -67.153206 -33.750011 -388.61357 0 850000 -388.61405 -388.61405 2.230713 2.1480582 2.3780878 2.165993 -388.61405 0 850100 -388.61405 -388.61405 1.1290809 3.2840105 0.034674604 0.068557604 -388.61405 0 850200 -388.61405 -388.61405 -0.00044703004 -0.0080168344 0.028677518 -0.022001774 -388.61405 0 850300 -388.61405 -388.61405 0.013028705 0.0038999839 0.0099397803 0.025246351 -388.61405 0 850400 -388.61405 -388.61405 -0.0019859727 -0.0028173152 0.003021242 -0.0061618447 -388.61405 0 850500 -388.61405 -388.61405 -0.0034940805 -0.0032199733 -0.0029238893 -0.0043383788 -388.61405 0 850600 -388.61405 -388.61405 -9.8890672e-06 -0.00037270033 -1.2192926e-05 0.00035522606 -388.61405 0 850700 -388.61405 -388.61405 3.9321388e-09 -1.1507757e-08 8.6004597e-09 1.4703714e-08 -388.61405 0 850785 -388.61405 -388.61405 -1.0244287e-09 -8.6177346e-10 -5.2895353e-10 -1.6825592e-09 -388.61405 0 Loop time of 0.863988 on 1 procs for 950 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 = -388.60706377 -388.614054386 -388.614054386 Force two-norm initial, final = 0.712201 1.10424e-11 Force max component initial, final = 0.515397 2.31881e-12 Final line search alpha, max atom move = 1 2.31881e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70602 | 0.70602 | 0.70602 | 0.0 | 81.72 Neigh | 0.0449 | 0.0449 | 0.0449 | 0.0 | 5.20 Comm | 0.02771 | 0.02771 | 0.02771 | 0.0 | 3.21 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.12 Other | | 0.08417 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850785 -388.60544 -388.60544 261.31819 347.64847 129.49545 306.81064 -388.60544 0 850800 -388.60755 -388.60755 127.95485 31.918814 208.22408 143.72165 -388.60755 0 850900 -388.60886 -388.60886 2.0292351 -3.434766 4.7004813 4.8219899 -388.60886 0 851000 -388.60888 -388.60888 -0.65756126 -0.91906574 -0.61342489 -0.44019315 -388.60888 0 851100 -388.60888 -388.60888 -0.50768123 -1.170918 -0.44107888 0.088953229 -388.60888 0 851200 -388.60888 -388.60888 0.12782311 0.16425758 0.16536357 0.05384817 -388.60888 0 851300 -388.60888 -388.60888 -0.00010906091 -0.07519704 -0.022526583 0.09739644 -388.60888 0 851400 -388.60888 -388.60888 -0.01226465 -0.00418107 -0.003220511 -0.02939237 -388.60888 0 851500 -388.60888 -388.60888 -2.4636949e-05 -0.00089691965 -0.00036544711 0.0011884559 -388.60888 0 851600 -388.60888 -388.60888 4.3411809e-07 1.7955324e-06 1.807847e-06 -2.3010252e-06 -388.60888 0 851700 -388.60888 -388.60888 -2.0379727e-08 -1.8787397e-08 -8.5199159e-09 -3.3831867e-08 -388.60888 0 851800 -388.60888 -388.60888 -8.3521268e-09 -1.9879217e-08 -3.8158557e-09 -1.3613075e-09 -388.60888 0 851822 -388.60888 -388.60888 -2.4659902e-09 -1.546793e-09 -2.1455063e-09 -3.7056712e-09 -388.60888 0 Loop time of 0.905751 on 1 procs for 1037 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 = -388.605438033 -388.608884858 -388.608884858 Force two-norm initial, final = 0.59279 6.90119e-12 Force max component initial, final = 0.421263 4.49074e-12 Final line search alpha, max atom move = 1 4.49074e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75432 | 0.75432 | 0.75432 | 0.0 | 83.28 Neigh | 0.033563 | 0.033563 | 0.033563 | 0.0 | 3.71 Comm | 0.02865 | 0.02865 | 0.02865 | 0.0 | 3.16 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.03 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.11 Other | | 0.08796 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15378 ave 15378 max 15378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15378 Ave neighs/atom = 132.569 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 : 851822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851822 -388.60718 -388.60718 149.18355 227.58123 71.450058 148.51935 -388.60718 0 851900 -388.60795 -388.60795 -2.9129966 -6.5463222 0.22827793 -2.4209455 -388.60795 0 852000 -388.60797 -388.60797 -0.32980687 -0.18298714 -0.43639453 -0.37003894 -388.60797 0 852100 -388.60797 -388.60797 -0.63463247 -0.87490395 -0.75363381 -0.27535966 -388.60797 0 852200 -388.60797 -388.60797 -0.020578278 -0.074957685 0.2357151 -0.22249225 -388.60797 0 852300 -388.60797 -388.60797 -0.00014357542 -0.00073637956 0.0030187864 -0.0027131331 -388.60797 0 852400 -388.60797 -388.60797 -2.9188632e-06 -5.7330872e-06 1.0572924e-05 -1.3596426e-05 -388.60797 0 852500 -388.60797 -388.60797 -3.8468836e-07 -4.3487494e-07 -3.3794506e-07 -3.8124506e-07 -388.60797 0 852546 -388.60797 -388.60797 9.389537e-10 -4.9721292e-09 1.1518789e-08 -3.7297983e-09 -388.60797 0 Loop time of 0.631832 on 1 procs for 724 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 = -388.607179756 -388.607974003 -388.607974003 Force two-norm initial, final = 0.344142 3.5101e-11 Force max component initial, final = 0.276019 1.39781e-11 Final line search alpha, max atom move = 1 1.39781e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52563 | 0.52563 | 0.52563 | 0.0 | 83.19 Neigh | 0.02353 | 0.02353 | 0.02353 | 0.0 | 3.72 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 3.19 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.03 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.12 Other | | 0.06161 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852546 -388.60766 -388.60766 55.560607 92.010999 20.382274 54.288549 -388.60766 0 852600 -388.60775 -388.60775 2.177587 1.2476418 5.2449852 0.040134012 -388.60775 0 852700 -388.60776 -388.60776 -0.48330886 -1.231183 -0.016241714 -0.20250188 -388.60776 0 852800 -388.60776 -388.60776 -0.19647526 -0.72610396 -0.072353575 0.20903176 -388.60776 0 852900 -388.60776 -388.60776 -0.071001054 -0.077000829 -0.071513217 -0.064489117 -388.60776 0 853000 -388.60776 -388.60776 -0.00013245581 0.0027860072 -0.0031357478 -4.7626794e-05 -388.60776 0 853100 -388.60776 -388.60776 -2.5337701e-06 -2.9996448e-06 -2.0517005e-06 -2.5499651e-06 -388.60776 0 853200 -388.60776 -388.60776 7.2709808e-09 2.5111188e-08 8.3686201e-09 -1.1666865e-08 -388.60776 0 853300 -388.60776 -388.60776 -1.7541079e-09 -4.8955604e-09 -3.0291547e-09 2.6623914e-09 -388.60776 0 853337 -388.60776 -388.60776 1.0421703e-09 1.5228656e-09 2.3257024e-09 -7.2205716e-10 -388.60776 0 Loop time of 0.730134 on 1 procs for 791 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 = -388.607656176 -388.60776279 -388.60776279 Force two-norm initial, final = 0.132992 5.62526e-12 Force max component initial, final = 0.111646 2.82263e-12 Final line search alpha, max atom move = 1 2.82263e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61171 | 0.61171 | 0.61171 | 0.0 | 83.78 Neigh | 0.019503 | 0.019503 | 0.019503 | 0.0 | 2.67 Comm | 0.02285 | 0.02285 | 0.02285 | 0.0 | 3.13 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.12 Other | | 0.07506 | | | 10.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 41 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853337 -388.60788 -388.60788 -60.739864 -85.243657 -37.615132 -59.360801 -388.60788 0 853400 -388.608 -388.608 -0.76567381 -7.4669681 -0.37304935 5.542996 -388.608 0 853500 -388.608 -388.608 -0.38798694 -0.75816758 -0.22190564 -0.18388761 -388.608 0 853600 -388.608 -388.608 -0.00022071429 -0.0010011571 0.002616081 -0.0022770668 -388.608 0 853700 -388.608 -388.608 -0.0011277315 -0.0011413679 -0.001147319 -0.0010945076 -388.608 0 853800 -388.608 -388.608 -2.2746461e-07 -1.1995162e-06 4.8603656e-07 3.1085865e-08 -388.608 0 853900 -388.608 -388.608 -9.4110861e-08 -6.607254e-08 -1.268506e-07 -8.9409443e-08 -388.608 0 853949 -388.608 -388.608 -9.7571407e-10 -2.3326925e-09 -5.5685554e-10 -3.7594154e-11 -388.608 0 Loop time of 0.5358 on 1 procs for 612 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 = -388.607880752 -388.608003413 -388.608003413 Force two-norm initial, final = 0.135241 4.41869e-12 Force max component initial, final = 0.103453 2.83062e-12 Final line search alpha, max atom move = 1 2.83062e-12 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45095 | 0.45095 | 0.45095 | 0.0 | 84.16 Neigh | 0.014783 | 0.014783 | 0.014783 | 0.0 | 2.76 Comm | 0.017367 | 0.017367 | 0.017367 | 0.0 | 3.24 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.12 Other | | 0.0519 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853949 -388.60818 -388.60818 -153.34954 -220.71322 -90.707758 -148.62765 -388.60818 0 854000 -388.60884 -388.60884 -20.118104 -56.134154 -7.2831024 3.062943 -388.60884 0 854100 -388.60896 -388.60896 1.9682706 -0.85568043 1.9390607 4.8214317 -388.60896 0 854200 -388.60896 -388.60896 -0.035216094 0.094831712 -0.35221166 0.15173166 -388.60896 0 854300 -388.60896 -388.60896 -0.16758968 -0.22004837 -0.032818175 -0.24990249 -388.60896 0 854400 -388.60896 -388.60896 0.0066451266 0.0065142115 0.005894997 0.0075261712 -388.60896 0 854410 -388.60896 -388.60896 0.0070563432 0.0091385674 0.0082420809 0.0037883812 -388.60896 0 Loop time of 0.420427 on 1 procs for 461 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 = -388.608175038 -388.608964332 -388.608964332 Force two-norm initial, final = 0.344325 1.71202e-05 Force max component initial, final = 0.267811 1.10852e-05 Final line search alpha, max atom move = 1 1.10852e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34524 | 0.34524 | 0.34524 | 0.0 | 82.12 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 4.93 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 3.30 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.09 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.11 Other | | 0.03974 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15373 ave 15373 max 15373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15373 Ave neighs/atom = 132.526 Neighbor list builds = 40 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854410 -388.61092 -388.61092 -232.91881 -301.38578 -150.60973 -246.76093 -388.61092 0 854500 -388.61343 -388.61343 -2.9093426 -7.0372674 0.98946301 -2.6802234 -388.61343 0 854600 -388.6135 -388.6135 0.01374614 0.38194591 -0.10312 -0.2375875 -388.6135 0 854700 -388.6135 -388.6135 0.082027213 -0.11555878 0.5512346 -0.18959418 -388.6135 0 854800 -388.6135 -388.6135 0.986067 1.1184088 1.2043547 0.63543745 -388.6135 0 854900 -388.6135 -388.6135 -1.8423531e-06 -6.4542122e-05 0.0013569413 -0.0012979262 -388.6135 0 855000 -388.6135 -388.6135 1.785294e-06 -4.8267313e-06 4.7601542e-05 -3.7418929e-05 -388.6135 0 855100 -388.6135 -388.6135 3.8339582e-06 3.1614143e-06 2.5596033e-06 5.7808569e-06 -388.6135 0 855200 -388.6135 -388.6135 1.6819654e-10 -1.0484043e-09 -1.1058631e-09 2.6588571e-09 -388.6135 0 855212 -388.6135 -388.6135 -8.332589e-10 4.8610757e-10 2.4278282e-09 -5.4137124e-09 -388.6135 0 Loop time of 0.715893 on 1 procs for 802 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610922424 -388.613504148 -388.613504148 Force two-norm initial, final = 0.51387 1.45388e-11 Force max component initial, final = 0.36553 6.56505e-12 Final line search alpha, max atom move = 1 6.56505e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58804 | 0.58804 | 0.58804 | 0.0 | 82.14 Neigh | 0.03486 | 0.03486 | 0.03486 | 0.0 | 4.87 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 3.42 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.11 Other | | 0.06754 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855212 -388.62406 -388.62406 -269.62593 -294.08335 -196.85674 -317.9377 -388.62406 0 855300 -388.6289 -388.6289 -23.646664 -18.951581 -20.74659 -31.24182 -388.6289 0 855400 -388.62918 -388.62918 -0.45967675 -0.27594644 -0.016223575 -1.0868602 -388.62918 0 855500 -388.62919 -388.62919 0.11666125 1.5660403 0.18459579 -1.4006524 -388.62919 0 855600 -388.62919 -388.62919 -0.45679973 0.35510262 -0.67250156 -1.0530002 -388.62919 0 855700 -388.62919 -388.62919 0.00051847533 -0.00015242785 -0.00020373553 0.0019115894 -388.62919 0 855800 -388.62919 -388.62919 1.4439454e-05 -1.6323346e-05 -1.7800375e-06 6.1421745e-05 -388.62919 0 855900 -388.62919 -388.62919 -6.6809513e-07 -4.560329e-06 -1.6827423e-06 4.2387859e-06 -388.62919 0 856000 -388.62919 -388.62919 1.5033786e-07 1.6548006e-07 1.3986215e-07 1.4567137e-07 -388.62919 0 856088 -388.62919 -388.62919 1.4048139e-08 2.2045261e-08 2.355958e-09 1.7743198e-08 -388.62919 0 Loop time of 0.813846 on 1 procs for 876 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 = -388.624061268 -388.629186162 -388.629186162 Force two-norm initial, final = 0.591463 3.45011e-11 Force max component initial, final = 0.3853 2.66929e-11 Final line search alpha, max atom move = 1 2.66929e-11 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63734 | 0.63734 | 0.63734 | 0.0 | 78.31 Neigh | 0.075721 | 0.075721 | 0.075721 | 0.0 | 9.30 Comm | 0.027606 | 0.027606 | 0.027606 | 0.0 | 3.39 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.11 Other | | 0.07209 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 158 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 : 856088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856088 -388.65577 -388.65577 -279.19729 -213.44077 -203.89715 -420.25395 -388.65577 0 856100 -388.66111 -388.66111 99.634667 124.39229 119.84536 54.666346 -388.66111 0 856200 -388.66623 -388.66623 -2.2818104 1.3413671 -8.6976204 0.51082214 -388.66623 0 856300 -388.66629 -388.66629 0.93214721 -1.0081589 2.416904 1.3876965 -388.66629 0 856400 -388.6663 -388.6663 -0.43704923 0.18377617 -0.075720772 -1.4192031 -388.6663 0 856500 -388.6663 -388.6663 0.32799854 0.80861554 -0.090418447 0.26579851 -388.6663 0 856600 -388.6663 -388.6663 0.001036215 0.0016676337 0.00043600554 0.0010050057 -388.6663 0 856700 -388.6663 -388.6663 0.0049979529 -0.0010755041 0.0099090132 0.0061603494 -388.6663 0 856800 -388.6663 -388.6663 -8.9952564e-06 0.00049795123 0.00027878777 -0.00080372476 -388.6663 0 856900 -388.6663 -388.6663 1.1783959e-08 8.3928628e-08 -5.1301577e-08 2.7248275e-09 -388.6663 0 856967 -388.6663 -388.6663 9.98979e-09 1.3905921e-08 -3.422127e-10 1.6405662e-08 -388.6663 0 Loop time of 0.856699 on 1 procs for 879 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 = -388.655770032 -388.666299044 -388.666299044 Force two-norm initial, final = 0.647309 2.97573e-11 Force max component initial, final = 0.508779 1.98633e-11 Final line search alpha, max atom move = 1 1.98633e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67043 | 0.67043 | 0.67043 | 0.0 | 78.26 Neigh | 0.076529 | 0.076529 | 0.076529 | 0.0 | 8.93 Comm | 0.029293 | 0.029293 | 0.029293 | 0.0 | 3.42 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.11 Other | | 0.07927 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 152 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856967 -388.72212 -388.72212 -287.3015 -125.66021 -170.77282 -565.47148 -388.72212 0 857000 -388.73093 -388.73093 -20.915951 -8.725674 -46.879197 -7.1429817 -388.73093 0 857100 -388.73319 -388.73319 -43.929043 -67.370115 -9.4664801 -54.950535 -388.73319 0 857200 -388.73322 -388.73322 1.8873275 1.9780367 1.2491468 2.434799 -388.73322 0 857300 -388.73322 -388.73322 0.47409949 1.128741 -0.63509382 0.92865126 -388.73322 0 857400 -388.73323 -388.73323 -0.58019708 -0.64580072 -0.59756448 -0.49722604 -388.73323 0 857500 -388.73323 -388.73323 -0.18017812 -0.17371808 -0.18811073 -0.17870555 -388.73323 0 857600 -388.73323 -388.73323 0.0045276992 0.0011233918 0.0015391002 0.010920606 -388.73323 0 857700 -388.73323 -388.73323 -3.2187993e-06 1.1432768e-06 -9.5591575e-06 -1.2405172e-06 -388.73323 0 857723 -388.73323 -388.73323 3.6246334e-05 4.0373269e-05 3.7937697e-05 3.0428037e-05 -388.73323 0 Loop time of 0.714667 on 1 procs for 756 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 = -388.722119294 -388.733226001 -388.733226001 Force two-norm initial, final = 0.759935 1.95574e-07 Force max component initial, final = 0.683615 4.87435e-08 Final line search alpha, max atom move = 1 4.87435e-08 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.573 | 0.573 | 0.573 | 0.0 | 80.18 Neigh | 0.049844 | 0.049844 | 0.049844 | 0.0 | 6.97 Comm | 0.023869 | 0.023869 | 0.023869 | 0.0 | 3.34 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.12 Other | | 0.06692 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857723 -388.81248 -388.81248 -297.83038 -91.556528 -161.26446 -640.67017 -388.81248 0 857800 -388.82131 -388.82131 -1.3508705 -3.5234124 -13.510963 12.981764 -388.82131 0 857900 -388.82157 -388.82157 2.9224127 2.0742743 -0.52983999 7.2228038 -388.82157 0 858000 -388.82158 -388.82158 1.5274184 0.32708125 1.7251361 2.530038 -388.82158 0 858100 -388.82158 -388.82158 1.9493368 1.2730326 2.471723 2.1032548 -388.82158 0 858200 -388.82158 -388.82158 0.067386627 0.062320099 0.07417035 0.065669433 -388.82158 0 858300 -388.82158 -388.82158 0.10824446 -0.22245595 0.46467901 0.082510322 -388.82158 0 858382 -388.82158 -388.82158 0.068496059 0.083913361 0.056212207 0.065362611 -388.82158 0 Loop time of 0.663599 on 1 procs for 659 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 = -388.812479882 -388.82158332 -388.82158332 Force two-norm initial, final = 0.837316 0.000162535 Force max component initial, final = 0.773642 0.000101219 Final line search alpha, max atom move = 1 0.000101219 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48748 | 0.48748 | 0.48748 | 0.0 | 73.46 Neigh | 0.095225 | 0.095225 | 0.095225 | 0.0 | 14.35 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 3.60 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.11 Other | | 0.05615 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 202 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 : 858382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858382 -388.91716 -388.91716 -329.04163 -108.40905 -171.99884 -706.717 -388.91716 0 858400 -388.92484 -388.92484 87.524872 81.718799 96.59349 84.262328 -388.92484 0 858500 -388.9263 -388.9263 -9.608085 -14.416439 -17.440249 3.032433 -388.9263 0 858600 -388.92634 -388.92634 4.4353485 0.78232464 -0.60729717 13.131018 -388.92634 0 858700 -388.92635 -388.92635 1.9095317 1.9846322 1.9925784 1.7513847 -388.92635 0 858800 -388.92635 -388.92635 -0.048587545 -0.05862943 -0.0014800488 -0.085653156 -388.92635 0 858900 -388.92635 -388.92635 -0.23607338 -0.26769086 -0.36976794 -0.070761339 -388.92635 0 859000 -388.92635 -388.92635 -0.0063288829 -0.040645234 -0.02101067 0.042669255 -388.92635 0 859100 -388.92635 -388.92635 0.0032733472 0.006209409 0.0074891181 -0.0038784855 -388.92635 0 859200 -388.92635 -388.92635 4.0285477e-06 0.00010000616 -0.00010470569 1.6785168e-05 -388.92635 0 859300 -388.92635 -388.92635 -6.0094153e-06 -1.0286406e-05 5.8431853e-06 -1.3585026e-05 -388.92635 0 859313 -388.92635 -388.92635 3.3925759e-06 2.0238386e-06 4.4066439e-06 3.7472453e-06 -388.92635 0 Loop time of 0.970105 on 1 procs for 931 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 = -388.917155905 -388.926349962 -388.926349962 Force two-norm initial, final = 0.923628 7.99144e-09 Force max component initial, final = 0.852664 5.31285e-09 Final line search alpha, max atom move = 1 5.31285e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70848 | 0.70848 | 0.70848 | 0.0 | 73.03 Neigh | 0.14095 | 0.14095 | 0.14095 | 0.0 | 14.53 Comm | 0.034443 | 0.034443 | 0.034443 | 0.0 | 3.55 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010591 | 0.0010591 | 0.0010591 | 0.0 | 0.11 Other | | 0.08497 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 321 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859313 -389.03475 -389.03475 -333.05507 -85.711001 -162.87509 -750.57911 -389.03475 0 859400 -389.04404 -389.04404 22.825729 15.995469 15.184793 37.296926 -389.04404 0 859500 -389.04414 -389.04414 0.98242667 1.3611566 0.44062366 1.1454997 -389.04414 0 859600 -389.04415 -389.04415 -0.43688001 -0.85735339 -0.83061111 0.37732445 -389.04415 0 859700 -389.04415 -389.04415 -0.0073758074 -0.014212407 0.00070291449 -0.0086179301 -389.04415 0 859721 -389.04415 -389.04415 0.068341736 0.063736888 0.078840191 0.062448131 -389.04415 0 Loop time of 0.376604 on 1 procs for 408 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034751931 -389.044146213 -389.044146213 Force two-norm initial, final = 0.972989 0.000144416 Force max component initial, final = 0.904891 9.49946e-05 Final line search alpha, max atom move = 1 9.49946e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28814 | 0.28814 | 0.28814 | 0.0 | 76.51 Neigh | 0.042589 | 0.042589 | 0.042589 | 0.0 | 11.31 Comm | 0.012793 | 0.012793 | 0.012793 | 0.0 | 3.40 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.11 Other | | 0.03258 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859721 -389.1599 -389.1599 -293.6364 -39.837557 -117.30615 -723.76548 -389.1599 0 859800 -389.1685 -389.1685 1.9573103 7.3880049 16.228598 -17.744671 -389.1685 0 859900 -389.16867 -389.16867 -1.9444478 -0.1954435 0.23438727 -5.8722871 -389.16867 0 860000 -389.16868 -389.16868 2.763583 3.7128435 3.5817131 0.99619243 -389.16868 0 860100 -389.16868 -389.16868 0.56053082 0.75096316 0.2376771 0.6929522 -389.16868 0 860200 -389.16868 -389.16868 0.25435344 0.31043649 0.4357079 0.016915934 -389.16868 0 860300 -389.16868 -389.16868 0.0086975126 0.007984738 0.014224516 0.0038832833 -389.16868 0 860400 -389.16868 -389.16868 0.010934464 0.0025860782 -0.0034113898 0.033628704 -389.16868 0 860500 -389.16868 -389.16868 5.2839843e-06 0.00016435612 5.8081279e-05 -0.00020658544 -389.16868 0 860600 -389.16868 -389.16868 -1.2187136e-07 -2.5073599e-07 -1.573642e-07 4.248613e-08 -389.16868 0 860700 -389.16868 -389.16868 -3.0089983e-10 -2.7041571e-09 -3.1700436e-09 4.9715012e-09 -389.16868 0 860738 -389.16868 -389.16868 1.89799e-08 1.7381425e-08 1.8953488e-08 2.0604785e-08 -389.16868 0 Loop time of 1.00013 on 1 procs for 1017 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 = -389.159903956 -389.16867994 -389.16867994 Force two-norm initial, final = 0.931582 4.01044e-11 Force max component initial, final = 0.87199 2.48309e-11 Final line search alpha, max atom move = 1 2.48309e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75278 | 0.75278 | 0.75278 | 0.0 | 75.27 Neigh | 0.12511 | 0.12511 | 0.12511 | 0.0 | 12.51 Comm | 0.034117 | 0.034117 | 0.034117 | 0.0 | 3.41 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.10 Other | | 0.08691 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 276 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860738 -389.28447 -389.28447 -243.10549 -41.606121 -45.135253 -642.57511 -389.28447 0 860800 -389.29167 -389.29167 -7.2896438 0.75017921 -30.950701 8.3315908 -389.29167 0 860900 -389.29179 -389.29179 1.2273229 1.4944191 0.60689553 1.580654 -389.29179 0 861000 -389.29179 -389.29179 -0.013998009 -0.36344088 0.50062058 -0.17917372 -389.29179 0 861100 -389.29179 -389.29179 0.090338186 0.69479876 -1.2774447 0.85366045 -389.29179 0 861200 -389.29179 -389.29179 -0.050546458 -0.029302206 -0.056757652 -0.065579514 -389.29179 0 861300 -389.29179 -389.29179 0.000894469 0.00044847937 0.0013794414 0.00085548625 -389.29179 0 861400 -389.29179 -389.29179 -3.4882601e-06 -1.7478085e-05 -6.8926915e-06 1.3905996e-05 -389.29179 0 861500 -389.29179 -389.29179 -4.8802002e-09 8.5730952e-08 1.3891694e-07 -2.3928849e-07 -389.29179 0 861600 -389.29179 -389.29179 -4.0935285e-08 -5.7812055e-08 -2.3726693e-08 -4.1267108e-08 -389.29179 0 861700 -389.29179 -389.29179 -1.1977455e-09 3.4383814e-09 4.5142427e-10 -7.4830421e-09 -389.29179 0 861786 -389.29179 -389.29179 3.175487e-09 3.8932721e-09 3.6625913e-09 1.9705976e-09 -389.29179 0 Loop time of 0.962515 on 1 procs for 1048 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 = -389.284471715 -389.291789546 -389.291789546 Force two-norm initial, final = 0.82931 7.04918e-12 Force max component initial, final = 0.773788 4.68552e-12 Final line search alpha, max atom move = 1 4.68552e-12 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79508 | 0.79508 | 0.79508 | 0.0 | 82.60 Neigh | 0.043652 | 0.043652 | 0.043652 | 0.0 | 4.54 Comm | 0.030284 | 0.030284 | 0.030284 | 0.0 | 3.15 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011363 | 0.0011363 | 0.0011363 | 0.0 | 0.12 Other | | 0.09215 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 861786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861786 -389.39819 -389.39819 -188.94664 -80.360108 26.205473 -512.68528 -389.39819 0 861800 -389.4028 -389.4028 -22.816539 -23.253574 -51.409872 6.2138287 -389.4028 0 861900 -389.40332 -389.40332 -0.71933138 -1.6087495 1.9443036 -2.4935483 -389.40332 0 862000 -389.40333 -389.40333 0.23373936 -0.37185593 0.30912097 0.76395304 -389.40333 0 862100 -389.40333 -389.40333 0.024479805 -0.02766998 0.36189695 -0.26078755 -389.40333 0 862200 -389.40333 -389.40333 -9.6803251e-05 -0.0038416156 -0.0036170517 0.0071682575 -389.40333 0 862259 -389.40333 -389.40333 -0.0011288465 -0.0011749537 -0.0013102063 -0.00090137957 -389.40333 0 Loop time of 0.459722 on 1 procs for 473 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 = -389.398192511 -389.403326374 -389.403326374 Force two-norm initial, final = 0.67525 4.11707e-06 Force max component initial, final = 0.617173 1.57671e-06 Final line search alpha, max atom move = 1 1.57671e-06 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36102 | 0.36102 | 0.36102 | 0.0 | 78.53 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 8.92 Comm | 0.015096 | 0.015096 | 0.015096 | 0.0 | 3.28 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.03 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.11 Other | | 0.04198 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 862259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862259 -389.49191 -389.49191 -173.86732 -153.14717 41.93495 -410.38975 -389.49191 0 862300 -389.49544 -389.49544 16.263864 23.002779 26.598933 -0.8101201 -389.49544 0 862400 -389.4955 -389.4955 -0.17568433 -0.33272966 -0.017120725 -0.17720261 -389.4955 0 862500 -389.4955 -389.4955 -0.18014085 -0.20021775 -0.097326463 -0.24287833 -389.4955 0 862600 -389.4955 -389.4955 -0.01655463 -0.01809155 -0.0082071106 -0.023365229 -389.4955 0 862700 -389.4955 -389.4955 0.0003133425 0.00033576438 0.00030645173 0.00029781138 -389.4955 0 862762 -389.4955 -389.4955 5.0188522e-07 4.7221236e-07 4.1461704e-07 6.1882627e-07 -389.4955 0 Loop time of 0.451907 on 1 procs for 503 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 = -389.491910927 -389.495498303 -389.495498303 Force two-norm initial, final = 0.57149 1.20774e-09 Force max component initial, final = 0.493923 7.44903e-10 Final line search alpha, max atom move = 1 7.44903e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37754 | 0.37754 | 0.37754 | 0.0 | 83.54 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 3.71 Comm | 0.014052 | 0.014052 | 0.014052 | 0.0 | 3.11 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.11 Other | | 0.04293 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 38 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 862762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862762 -389.56183 -389.56183 -149.51358 -176.46308 32.744054 -304.82172 -389.56183 0 862800 -389.56389 -389.56389 2.9570926 -2.1982942 16.626214 -5.5566423 -389.56389 0 862900 -389.56394 -389.56394 -3.3536265 -1.3667996 -3.2017763 -5.4923035 -389.56394 0 863000 -389.56394 -389.56394 0.81782686 0.8268583 0.87923346 0.74738882 -389.56394 0 863100 -389.56394 -389.56394 -0.062026117 -0.091814797 -0.074085026 -0.020178527 -389.56394 0 863200 -389.56394 -389.56394 -7.1270032e-06 -0.00028052001 9.6670503e-05 0.0001624685 -389.56394 0 863300 -389.56394 -389.56394 -3.5469153e-06 -4.5875355e-06 1.6821371e-05 -2.2874581e-05 -389.56394 0 863400 -389.56394 -389.56394 8.6549633e-08 4.2883866e-08 1.0746935e-07 1.0929568e-07 -389.56394 0 863429 -389.56394 -389.56394 -6.4076991e-09 -9.6266695e-09 -4.9463025e-09 -4.6501253e-09 -389.56394 0 Loop time of 0.57129 on 1 procs for 667 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 = -389.561831387 -389.56393744 -389.56393744 Force two-norm initial, final = 0.455228 1.51183e-11 Force max component initial, final = 0.366797 1.1583e-11 Final line search alpha, max atom move = 1 1.1583e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47262 | 0.47262 | 0.47262 | 0.0 | 82.73 Neigh | 0.026749 | 0.026749 | 0.026749 | 0.0 | 4.68 Comm | 0.01773 | 0.01773 | 0.01773 | 0.0 | 3.10 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.11 Other | | 0.05341 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863429 -389.60609 -389.60609 -90.817611 -134.08759 27.828424 -166.19367 -389.60609 0 863500 -389.60681 -389.60681 2.3395487 2.376595 2.4633198 2.1787315 -389.60681 0 863600 -389.60682 -389.60682 -0.013869703 -0.013364214 -0.0095502298 -0.018694667 -389.60682 0 863700 -389.60682 -389.60682 -3.5116221e-05 -8.2168382e-05 -0.00016232048 0.0001391402 -389.60682 0 863800 -389.60682 -389.60682 4.7205332e-07 9.4913322e-07 8.4250484e-07 -3.7547809e-07 -389.60682 0 863900 -389.60682 -389.60682 1.8662704e-09 6.8683272e-09 1.2893388e-08 -1.4162904e-08 -389.60682 0 864000 -389.60682 -389.60682 3.4860244e-09 2.458653e-09 -1.3562285e-09 9.3556486e-09 -389.60682 0 864073 -389.60682 -389.60682 3.7276614e-10 5.0712346e-10 -5.4631222e-10 1.1574872e-09 -389.60682 0 Loop time of 0.557667 on 1 procs for 644 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.606093765 -389.606817108 -389.606817108 Force two-norm initial, final = 0.274927 2.90438e-12 Force max component initial, final = 0.199949 1.39264e-12 Final line search alpha, max atom move = 1 1.39264e-12 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47146 | 0.47146 | 0.47146 | 0.0 | 84.54 Neigh | 0.013635 | 0.013635 | 0.013635 | 0.0 | 2.44 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 3.10 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.12 Other | | 0.05449 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864073 -389.62501 -389.62501 -32.63858 -76.846946 27.950134 -49.018927 -389.62501 0 864100 -389.62509 -389.62509 -13.300534 -7.9713186 -17.411927 -14.518356 -389.62509 0 864200 -389.62509 -389.62509 -0.114643 -0.35700579 -0.053839246 0.066916028 -389.62509 0 864300 -389.62509 -389.62509 -0.17298707 -0.32184962 0.020882408 -0.217994 -389.62509 0 864400 -389.62509 -389.62509 -0.0927187 -0.03248408 -0.07472964 -0.17094238 -389.62509 0 864500 -389.62509 -389.62509 0.0015067718 0.0011274616 0.0023559771 0.0010368767 -389.62509 0 864600 -389.62509 -389.62509 4.6429637e-07 -3.3402225e-06 5.9325911e-06 -1.1994795e-06 -389.62509 0 864700 -389.62509 -389.62509 6.6121437e-08 5.7222496e-08 4.6159918e-08 9.4981898e-08 -389.62509 0 864718 -389.62509 -389.62509 2.028856e-09 9.0336882e-09 9.5582063e-09 -1.2505327e-08 -389.62509 0 Loop time of 0.54527 on 1 procs for 645 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625007026 -389.625091121 -389.625091121 Force two-norm initial, final = 0.118966 2.21508e-11 Force max component initial, final = 0.0924445 1.50435e-11 Final line search alpha, max atom move = 1 1.50435e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46973 | 0.46973 | 0.46973 | 0.0 | 86.15 Neigh | 0.0043476 | 0.0043476 | 0.0043476 | 0.0 | 0.80 Comm | 0.016312 | 0.016312 | 0.016312 | 0.0 | 2.99 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.12 Other | | 0.05412 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864718 -389.62078 -389.62078 7.8816275 -28.995156 42.242592 10.397447 -389.62078 0 864800 -389.62079 -389.62079 -0.067411404 -0.52705719 0.067566432 0.25725655 -389.62079 0 864900 -389.62079 -389.62079 -0.0037619609 -0.020037626 0.0009284852 0.0078232584 -389.62079 0 865000 -389.62079 -389.62079 -0.012905356 -0.032895399 -0.0035395471 -0.002281123 -389.62079 0 865089 -389.62079 -389.62079 -8.7943084e-05 -0.001644096 -0.00068804343 0.0020683102 -389.62079 0 Loop time of 0.325905 on 1 procs for 371 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 = -389.620783508 -389.620790299 -389.620790299 Force two-norm initial, final = 0.0633349 3.93929e-06 Force max component initial, final = 0.0508144 2.48802e-06 Final line search alpha, max atom move = 1 2.48802e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28113 | 0.28113 | 0.28113 | 0.0 | 86.26 Neigh | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.33 Comm | 0.0099885 | 0.0099885 | 0.0099885 | 0.0 | 3.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.04 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.12 Other | | 0.0332 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865089 -389.59733 -389.59733 10.258757 -44.550802 58.984033 16.34304 -389.59733 0 865100 -389.59739 -389.59739 13.319944 16.448522 16.623692 6.8876161 -389.59739 0 865200 -389.59739 -389.59739 -0.039358745 0.0063958987 -0.13139472 0.0069225851 -389.59739 0 865300 -389.59739 -389.59739 -0.046927395 -0.055569131 -0.011478691 -0.073734364 -389.59739 0 865400 -389.59739 -389.59739 -0.0055087284 -0.0046949562 -0.0074073217 -0.0044239073 -389.59739 0 865500 -389.59739 -389.59739 0.00017979725 0.00017230433 0.00017128397 0.00019580343 -389.59739 0 865600 -389.59739 -389.59739 3.1773213e-09 1.0679111e-08 -3.4333841e-09 2.2862367e-09 -389.59739 0 865619 -389.59739 -389.59739 -8.5645248e-09 -2.5522866e-08 -3.2399057e-10 1.5328236e-10 -389.59739 0 Loop time of 0.479217 on 1 procs for 530 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 = -389.597327511 -389.597392605 -389.597392605 Force two-norm initial, final = 0.0959718 3.55346e-11 Force max component initial, final = 0.0709537 3.07052e-11 Final line search alpha, max atom move = 1 3.07052e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41004 | 0.41004 | 0.41004 | 0.0 | 85.57 Neigh | 0.0054936 | 0.0054936 | 0.0054936 | 0.0 | 1.15 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 3.06 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.04834 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865619 -389.56152 -389.56152 -10.165435 -91.411473 75.997257 -15.082088 -389.56152 0 865700 -389.56164 -389.56164 -0.00032231316 -0.049942906 0.051157314 -0.0021813475 -389.56164 0 865800 -389.56164 -389.56164 -0.00027463815 -0.00026258896 -0.00020766654 -0.00035365896 -389.56164 0 865900 -389.56164 -389.56164 6.1202485e-06 5.694192e-06 7.1861964e-06 5.480357e-06 -389.56164 0 866000 -389.56164 -389.56164 -1.1727321e-07 -9.1617441e-08 -1.4653243e-07 -1.1366975e-07 -389.56164 0 866100 -389.56164 -389.56164 -2.5174828e-09 -1.2980581e-08 1.9755759e-08 -1.4327627e-08 -389.56164 0 866111 -389.56164 -389.56164 -5.4728405e-09 9.1124226e-09 -8.5083352e-09 -1.7022609e-08 -389.56164 0 Loop time of 0.413693 on 1 procs for 492 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.561519686 -389.561635822 -389.561635822 Force two-norm initial, final = 0.150057 2.62989e-11 Force max component initial, final = 0.109963 2.04774e-11 Final line search alpha, max atom move = 1 2.04774e-11 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35945 | 0.35945 | 0.35945 | 0.0 | 86.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012191 | 0.012191 | 0.012191 | 0.0 | 2.95 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.12 Other | | 0.04148 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 866111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866111 -389.52051 -389.52051 10.379522 -56.320945 97.597169 -10.137659 -389.52051 0 866200 -389.52069 -389.52069 -0.0020972916 -0.017911354 0.00038006976 0.011239409 -389.52069 0 866300 -389.52069 -389.52069 6.1760889e-06 -0.00018852686 0.0001298786 7.7176524e-05 -389.52069 0 866400 -389.52069 -389.52069 5.3877105e-06 5.6776441e-06 5.4775247e-06 5.0079627e-06 -389.52069 0 866500 -389.52069 -389.52069 1.1340782e-07 9.4696407e-08 1.2437545e-07 1.211516e-07 -389.52069 0 866578 -389.52069 -389.52069 9.1403927e-10 1.9822348e-09 6.5667546e-10 1.032076e-10 -389.52069 0 Loop time of 0.407585 on 1 procs for 467 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 = -389.520505409 -389.520689806 -389.520689806 Force two-norm initial, final = 0.146416 2.92847e-12 Force max component initial, final = 0.117403 2.38474e-12 Final line search alpha, max atom move = 1 2.38474e-12 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34682 | 0.34682 | 0.34682 | 0.0 | 85.09 Neigh | 0.0071523 | 0.0071523 | 0.0071523 | 0.0 | 1.75 Comm | 0.012429 | 0.012429 | 0.012429 | 0.0 | 3.05 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.12 Other | | 0.04058 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866578 -389.4786 -389.4786 99.670208 91.960888 118.71896 88.330775 -389.4786 0 866600 -389.47893 -389.47893 0.74938751 -0.26936226 1.8024329 0.71509189 -389.47893 0 866700 -389.47894 -389.47894 -0.0089694604 -0.056049018 0.049095698 -0.019955061 -389.47894 0 866766 -389.47894 -389.47894 -0.02550855 -0.021575946 -0.057430431 0.002480725 -389.47894 0 Loop time of 0.169753 on 1 procs for 188 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 = -389.47859822 -389.478942352 -389.478942352 Force two-norm initial, final = 0.220272 7.44251e-05 Force max component initial, final = 0.142814 6.90926e-05 Final line search alpha, max atom move = 1 6.90926e-05 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14172 | 0.14172 | 0.14172 | 0.0 | 83.49 Neigh | 0.0060542 | 0.0060542 | 0.0060542 | 0.0 | 3.57 Comm | 0.0052545 | 0.0052545 | 0.0052545 | 0.0 | 3.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.03 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.12 Other | | 0.01648 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866766 -389.43873 -389.43873 244.77439 319.79443 115.64846 298.88028 -389.43873 0 866800 -389.43974 -389.43974 43.46719 29.426501 59.437913 41.537156 -389.43974 0 866900 -389.4398 -389.4398 0.57318292 0.61205667 0.70490812 0.40258398 -389.4398 0 867000 -389.4398 -389.4398 -0.32813181 -1.2358258 0.49666139 -0.24523106 -389.4398 0 867100 -389.4398 -389.4398 -0.011488006 0.0066304175 -0.043554794 0.0024603577 -389.4398 0 867200 -389.4398 -389.4398 0.00032420316 0.00025226489 0.0013889204 -0.00066857579 -389.4398 0 867300 -389.4398 -389.4398 -4.5340622e-08 2.7182274e-08 1.0095714e-07 -2.6416128e-07 -389.4398 0 867400 -389.4398 -389.4398 4.3448075e-09 -2.7061073e-08 5.1891148e-08 -1.1795652e-08 -389.4398 0 867500 -389.4398 -389.4398 -3.2460063e-09 -2.6556577e-09 -3.9925271e-09 -3.0898341e-09 -389.4398 0 867521 -389.4398 -389.4398 5.7516699e-09 7.0722258e-09 2.8329514e-09 7.3498325e-09 -389.4398 0 Loop time of 0.647315 on 1 procs for 755 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 = -389.438726614 -389.439799444 -389.439799444 Force two-norm initial, final = 0.55298 1.34107e-11 Force max component initial, final = 0.384748 8.84378e-12 Final line search alpha, max atom move = 1 8.84378e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54429 | 0.54429 | 0.54429 | 0.0 | 84.08 Neigh | 0.018176 | 0.018176 | 0.018176 | 0.0 | 2.81 Comm | 0.021134 | 0.021134 | 0.021134 | 0.0 | 3.26 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.12 Other | | 0.06281 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867521 -389.40368 -389.40368 293.73695 357.35306 87.220719 436.63706 -389.40368 0 867600 -389.40516 -389.40516 -9.8054331 -14.506034 -4.5176585 -10.392606 -389.40516 0 867700 -389.40523 -389.40523 0.35030475 -1.1455716 0.66541334 1.5310725 -389.40523 0 867800 -389.40523 -389.40523 0.1337394 0.051324072 0.29410511 0.055789023 -389.40523 0 867900 -389.40523 -389.40523 0.055496052 0.061295275 0.057218976 0.047973905 -389.40523 0 868000 -389.40523 -389.40523 2.9665949e-06 4.0250565e-06 6.4033319e-06 -1.5286036e-06 -389.40523 0 868100 -389.40523 -389.40523 -2.9795178e-08 -2.6462843e-08 -3.0031962e-08 -3.2890729e-08 -389.40523 0 868200 -389.40523 -389.40523 2.9345282e-08 -1.5611267e-09 3.8864142e-08 5.073283e-08 -389.40523 0 868210 -389.40523 -389.40523 2.1896153e-09 1.4098189e-09 2.748899e-09 2.4101279e-09 -389.40523 0 Loop time of 0.629029 on 1 procs for 689 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 = -389.403677258 -389.405228303 -389.405228303 Force two-norm initial, final = 0.693411 8.14136e-12 Force max component initial, final = 0.525488 3.31048e-12 Final line search alpha, max atom move = 1 3.31048e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51238 | 0.51238 | 0.51238 | 0.0 | 81.46 Neigh | 0.03716 | 0.03716 | 0.03716 | 0.0 | 5.91 Comm | 0.020124 | 0.020124 | 0.020124 | 0.0 | 3.20 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.03 Modify | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.12 Other | | 0.05845 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868210 -389.37588 -389.37588 274.33595 268.27653 53.746311 500.98501 -389.37588 0 868300 -389.37756 -389.37756 3.3376993 -5.0423584 10.408329 4.6471273 -389.37756 0 868400 -389.37757 -389.37757 -0.14305412 -0.20851728 -0.11432121 -0.10632385 -389.37757 0 868500 -389.37757 -389.37757 -0.041261747 -0.056356732 -0.016440157 -0.050988353 -389.37757 0 868600 -389.37757 -389.37757 0.081486605 0.084705355 0.10533755 0.054416914 -389.37757 0 868700 -389.37757 -389.37757 -2.1788254e-05 -8.2864899e-06 -0.00020605425 0.00014897598 -389.37757 0 868800 -389.37757 -389.37757 3.3756e-08 3.5702518e-09 8.2502368e-08 1.5195379e-08 -389.37757 0 868900 -389.37757 -389.37757 1.4532134e-09 2.0450246e-09 -1.4418284e-09 3.756444e-09 -389.37757 0 868923 -389.37757 -389.37757 1.4075723e-09 3.5051559e-09 1.6138716e-09 -8.9631048e-10 -389.37757 0 Loop time of 0.619845 on 1 procs for 713 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 = -389.375879628 -389.377568742 -389.377568742 Force two-norm initial, final = 0.691943 8.68761e-12 Force max component initial, final = 0.603163 4.22091e-12 Final line search alpha, max atom move = 1 4.22091e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51042 | 0.51042 | 0.51042 | 0.0 | 82.35 Neigh | 0.030759 | 0.030759 | 0.030759 | 0.0 | 4.96 Comm | 0.019455 | 0.019455 | 0.019455 | 0.0 | 3.14 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.11 Other | | 0.05839 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 868923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868923 -389.35639 -389.35639 199.66778 116.50328 19.766484 462.73357 -389.35639 0 869000 -389.35759 -389.35759 8.0422414 2.8569282 6.5996302 14.670166 -389.35759 0 869100 -389.35762 -389.35762 0.94648312 2.199985 1.3644969 -0.72503257 -389.35762 0 869200 -389.35762 -389.35762 0.31677445 0.28961279 0.15848244 0.50222811 -389.35762 0 869300 -389.35762 -389.35762 0.00063155233 0.0055112761 0.030150669 -0.033767288 -389.35762 0 869400 -389.35762 -389.35762 0.0098913151 0.0050002581 0.019478116 0.0051955709 -389.35762 0 869500 -389.35762 -389.35762 -3.2672959e-05 -4.8257987e-05 0.00017057427 -0.00022033516 -389.35762 0 869600 -389.35762 -389.35762 -6.1434002e-07 9.1262954e-06 -3.4878241e-05 2.3908926e-05 -389.35762 0 869700 -389.35762 -389.35762 -1.1757568e-07 -1.5074434e-07 -1.6641174e-07 -3.5570964e-08 -389.35762 0 869788 -389.35762 -389.35762 -6.5034079e-09 1.8903268e-09 -9.8214242e-09 -1.1579126e-08 -389.35762 0 Loop time of 0.768659 on 1 procs for 865 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35638558 -389.357621546 -389.357621546 Force two-norm initial, final = 0.578077 1.9105e-11 Force max component initial, final = 0.557317 1.39423e-11 Final line search alpha, max atom move = 1 1.39423e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61941 | 0.61941 | 0.61941 | 0.0 | 80.58 Neigh | 0.049006 | 0.049006 | 0.049006 | 0.0 | 6.38 Comm | 0.026585 | 0.026585 | 0.026585 | 0.0 | 3.46 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.11 Other | | 0.07264 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 98 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 : 869788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869788 -389.34315 -389.34315 106.24961 -57.595662 -16.391122 392.73562 -389.34315 0 869800 -389.34369 -389.34369 81.365143 127.18042 132.69913 -15.784122 -389.34369 0 869900 -389.344 -389.344 0.33393598 0.41330406 0.71003912 -0.12153524 -389.344 0 870000 -389.344 -389.344 -0.37823793 -0.58445386 -0.30537715 -0.24488277 -389.344 0 870100 -389.344 -389.344 -0.2082266 -0.13978936 -0.20922464 -0.27566581 -389.344 0 870200 -389.344 -389.344 0.00042224355 -0.0024274653 -0.0012724508 0.0049666468 -389.344 0 870300 -389.344 -389.344 0.00033178061 0.00038740038 0.00022787818 0.00038006328 -389.344 0 870400 -389.344 -389.344 1.7413271e-08 -1.3239354e-08 -1.1860513e-07 1.840843e-07 -389.344 0 870446 -389.344 -389.344 -4.0929294e-08 -4.1370326e-08 -3.0926525e-08 -5.049103e-08 -389.344 0 Loop time of 0.586303 on 1 procs for 658 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 = -389.343147273 -389.34400002 -389.34400002 Force two-norm initial, final = 0.480632 1.18262e-10 Force max component initial, final = 0.473142 6.08052e-11 Final line search alpha, max atom move = 1 6.08052e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48022 | 0.48022 | 0.48022 | 0.0 | 81.91 Neigh | 0.02901 | 0.02901 | 0.02901 | 0.0 | 4.95 Comm | 0.019643 | 0.019643 | 0.019643 | 0.0 | 3.35 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.11 Other | | 0.05664 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870446 -389.33445 -389.33445 12.340459 -215.27551 -53.843962 306.14085 -389.33445 0 870500 -389.33502 -389.33502 -0.23084657 -5.6771502 6.6691234 -1.684513 -389.33502 0 870600 -389.33504 -389.33504 2.2670997 3.5001111 1.2880208 2.0131671 -389.33504 0 870700 -389.33504 -389.33504 0.01534014 0.01368353 0.017299706 0.015037185 -389.33504 0 870800 -389.33504 -389.33504 9.1178371e-06 -4.727384e-05 -4.2032485e-05 0.00011665984 -389.33504 0 870900 -389.33504 -389.33504 1.1307434e-07 -5.932004e-08 -1.4336622e-08 4.1287967e-07 -389.33504 0 870973 -389.33504 -389.33504 8.1085404e-09 9.0824771e-09 4.8683958e-09 1.0374748e-08 -389.33504 0 Loop time of 0.490273 on 1 procs for 527 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 = -389.33445219 -389.33504145 -389.33504145 Force two-norm initial, final = 0.457505 1.93014e-11 Force max component initial, final = 0.368877 1.24949e-11 Final line search alpha, max atom move = 1 1.24949e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39721 | 0.39721 | 0.39721 | 0.0 | 81.02 Neigh | 0.029128 | 0.029128 | 0.029128 | 0.0 | 5.94 Comm | 0.016488 | 0.016488 | 0.016488 | 0.0 | 3.36 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.11 Other | | 0.04679 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870973 -389.33057 -389.33057 -34.488559 -232.52008 -77.196548 206.25095 -389.33057 0 871000 -389.33089 -389.33089 1.2453216 8.6691632 10.760916 -15.694115 -389.33089 0 871100 -389.33092 -389.33092 -3.288028 -3.8516707 -3.7902592 -2.2221541 -389.33092 0 871200 -389.33092 -389.33092 1.7451056 1.4577762 1.8618835 1.915657 -389.33092 0 871300 -389.33092 -389.33092 -0.36691603 -0.12220162 -0.33502003 -0.64352645 -389.33092 0 871400 -389.33092 -389.33092 -0.00035115927 -0.00130473 -0.00089191693 0.0011431691 -389.33092 0 871500 -389.33092 -389.33092 -0.00087757832 -0.0010079727 -0.00088627292 -0.00073848933 -389.33092 0 871600 -389.33092 -389.33092 -5.8750442e-07 -4.6986919e-07 -3.616971e-07 -9.3094696e-07 -389.33092 0 871700 -389.33092 -389.33092 -5.6937896e-09 -7.5561108e-09 -1.0903885e-08 1.3786275e-09 -389.33092 0 871781 -389.33092 -389.33092 -9.8343733e-10 -2.1070833e-09 -3.9574489e-09 3.1142203e-09 -389.33092 0 Loop time of 0.673148 on 1 procs for 808 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 = -389.330572633 -389.330924935 -389.330924935 Force two-norm initial, final = 0.388371 7.34254e-12 Force max component initial, final = 0.280182 4.76895e-12 Final line search alpha, max atom move = 1 4.76895e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5675 | 0.5675 | 0.5675 | 0.0 | 84.31 Neigh | 0.017857 | 0.017857 | 0.017857 | 0.0 | 2.65 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 3.29 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.12 Other | | 0.06468 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 871781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871781 -389.33335 -389.33335 -63.834043 -177.96396 -73.761721 60.223554 -389.33335 0 871800 -389.33362 -389.33362 1.3599446 1.2929842 1.2061563 1.5806934 -389.33362 0 871900 -389.33363 -389.33363 -0.14126587 -0.13202715 -0.37019704 0.078426589 -389.33363 0 872000 -389.33363 -389.33363 -0.053112508 -0.022423408 -0.12285185 -0.014062261 -389.33363 0 872100 -389.33363 -389.33363 -0.0013720303 -0.0036984469 0.00022263276 -0.00064027675 -389.33363 0 872200 -389.33363 -389.33363 -1.0359108e-06 -6.10534e-07 -1.2599475e-06 -1.2372508e-06 -389.33363 0 872300 -389.33363 -389.33363 -5.3061155e-08 -6.2200283e-08 -4.1382985e-08 -5.5600196e-08 -389.33363 0 872361 -389.33363 -389.33363 8.5860127e-09 6.0832165e-09 1.3113599e-08 6.5612226e-09 -389.33363 0 Loop time of 0.521871 on 1 procs for 580 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 = -389.333350441 -389.333625624 -389.333625624 Force two-norm initial, final = 0.250281 2.1516e-11 Force max component initial, final = 0.214439 1.57999e-11 Final line search alpha, max atom move = 1 1.57999e-11 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44353 | 0.44353 | 0.44353 | 0.0 | 84.99 Neigh | 0.0084245 | 0.0084245 | 0.0084245 | 0.0 | 1.61 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 3.22 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.12 Other | | 0.05237 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872361 -389.3432 -389.3432 -74.348146 -116.9186 -70.652388 -35.473446 -389.3432 0 872400 -389.34353 -389.34353 -0.32960113 -3.4507566 -7.7292932 10.191246 -389.34353 0 872500 -389.34354 -389.34354 0.41761576 0.15098629 0.94383459 0.1580264 -389.34354 0 872600 -389.34354 -389.34354 0.42896958 0.5559747 0.20318105 0.52775298 -389.34354 0 872700 -389.34354 -389.34354 0.31063089 0.48790742 0.21520056 0.22878469 -389.34354 0 872800 -389.34354 -389.34354 -0.051240923 -0.056670915 -0.045256226 -0.051795627 -389.34354 0 872900 -389.34354 -389.34354 -3.5824624e-05 0.0004809785 -4.1996368e-05 -0.000546456 -389.34354 0 873000 -389.34354 -389.34354 -4.9018234e-05 -3.2436236e-05 -6.295748e-05 -5.1660987e-05 -389.34354 0 873100 -389.34354 -389.34354 -4.6312342e-07 -8.5402307e-07 5.1496809e-07 -1.0503153e-06 -389.34354 0 873157 -389.34354 -389.34354 -1.5579786e-09 -1.9463603e-09 -2.0592883e-09 -6.682872e-10 -389.34354 0 Loop time of 0.678389 on 1 procs for 796 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 = -389.343196295 -389.343539076 -389.343539076 Force two-norm initial, final = 0.180852 7.1888e-12 Force max component initial, final = 0.140868 2.4807e-12 Final line search alpha, max atom move = 1 2.4807e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57404 | 0.57404 | 0.57404 | 0.0 | 84.62 Neigh | 0.013234 | 0.013234 | 0.013234 | 0.0 | 1.95 Comm | 0.022028 | 0.022028 | 0.022028 | 0.0 | 3.25 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.12 Other | | 0.06807 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 873157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873157 -389.35711 -389.35711 -92.079808 -115.89632 -66.754955 -93.588147 -389.35711 0 873200 -389.35746 -389.35746 14.920981 9.6595508 16.932839 18.170554 -389.35746 0 873300 -389.3575 -389.3575 -8.8725805 -10.043526 -10.120095 -6.4541209 -389.3575 0 873400 -389.3575 -389.3575 -0.50309101 0.64409978 0.62990284 -2.7832756 -389.3575 0 873500 -389.35751 -389.35751 1.2663194 1.2710566 1.3102521 1.2176494 -389.35751 0 873600 -389.35751 -389.35751 -0.020079302 -0.018254225 -0.019262577 -0.022721104 -389.35751 0 873678 -389.35751 -389.35751 -0.00028046061 -0.00038577507 1.4344256e-05 -0.00046995101 -389.35751 0 Loop time of 0.513172 on 1 procs for 521 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 = -389.35710643 -389.357505821 -389.357505821 Force two-norm initial, final = 0.205266 7.34326e-07 Force max component initial, final = 0.139615 5.66103e-07 Final line search alpha, max atom move = 1 5.66103e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37702 | 0.37702 | 0.37702 | 0.0 | 73.47 Neigh | 0.071512 | 0.071512 | 0.071512 | 0.0 | 13.94 Comm | 0.018928 | 0.018928 | 0.018928 | 0.0 | 3.69 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.04507 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 170 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 : 873678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873678 -389.36823 -389.36823 -72.607847 -77.541792 -53.477897 -86.803853 -389.36823 0 873700 -389.36841 -389.36841 -1.5817065 11.697649 -4.7630473 -11.679721 -389.36841 0 873800 -389.36846 -389.36846 -0.68883402 -0.54831761 -0.5235984 -0.99458604 -389.36846 0 873900 -389.36846 -389.36846 -0.062211142 0.019425861 -0.019861382 -0.1861979 -389.36846 0 874000 -389.36846 -389.36846 0.0064571857 0.0085130004 0.0082143901 0.0026441666 -389.36846 0 874100 -389.36846 -389.36846 -2.5565613e-05 0.0011483052 -0.00089966924 -0.00032533278 -389.36846 0 874200 -389.36846 -389.36846 -7.071073e-09 1.2210176e-08 -9.2127865e-08 5.870447e-08 -389.36846 0 874300 -389.36846 -389.36846 6.7229188e-08 3.3565557e-08 4.0345148e-08 1.2777686e-07 -389.36846 0 874331 -389.36846 -389.36846 -2.7013069e-09 -4.7633067e-09 -5.7126255e-09 2.3720114e-09 -389.36846 0 Loop time of 0.588109 on 1 procs for 653 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 = -389.36823266 -389.368458292 -389.368458292 Force two-norm initial, final = 0.15983 1.13997e-11 Force max component initial, final = 0.10455 6.87936e-12 Final line search alpha, max atom move = 1 6.87936e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47954 | 0.47954 | 0.47954 | 0.0 | 81.54 Neigh | 0.032158 | 0.032158 | 0.032158 | 0.0 | 5.47 Comm | 0.019489 | 0.019489 | 0.019489 | 0.0 | 3.31 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.03 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.12 Other | | 0.05608 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874331 -389.36991 -389.36991 -8.8465923 18.859046 -34.128037 -11.270786 -389.36991 0 874400 -389.36992 -389.36992 -0.082369494 -0.16148431 0.11202515 -0.19764933 -389.36992 0 874500 -389.36992 -389.36992 0.0022434376 -0.00011595754 0.0023349666 0.0045113038 -389.36992 0 874576 -389.36992 -389.36992 -5.5051258e-05 -0.00038760342 0.00067375055 -0.0004513009 -389.36992 0 Loop time of 0.188101 on 1 procs for 245 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.369914979 -389.369919898 -389.369919898 Force two-norm initial, final = 0.0491463 1.17772e-06 Force max component initial, final = 0.041099 8.11393e-07 Final line search alpha, max atom move = 1 8.11393e-07 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16333 | 0.16333 | 0.16333 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056629 | 0.0056629 | 0.0056629 | 0.0 | 3.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.02 Modify | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.13 Other | | 0.01881 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 874576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874576 -389.35823 -389.35823 61.041993 110.53126 -8.764021 81.358746 -389.35823 0 874600 -389.35839 -389.35839 -2.4938842 -11.295454 -6.4934247 10.307226 -389.35839 0 874700 -389.35842 -389.35842 0.084149347 0.14552563 0.061889349 0.04503306 -389.35842 0 874800 -389.35842 -389.35842 0.10379118 0.054718754 0.14088017 0.11577462 -389.35842 0 874900 -389.35842 -389.35842 0.0044910304 0.0035228805 0.0050343838 0.0049158267 -389.35842 0 875000 -389.35842 -389.35842 6.2244282e-05 6.8337029e-05 7.5492848e-05 4.290297e-05 -389.35842 0 875100 -389.35842 -389.35842 -4.8336602e-08 -7.3108836e-08 -3.995136e-08 -3.1949612e-08 -389.35842 0 875128 -389.35842 -389.35842 -2.3900589e-09 -7.7895906e-09 2.6278196e-09 -2.0084056e-09 -389.35842 0 Loop time of 0.456583 on 1 procs for 552 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 = -389.358234358 -389.358422785 -389.358422785 Force two-norm initial, final = 0.169769 2.55815e-11 Force max component initial, final = 0.133106 9.38085e-12 Final line search alpha, max atom move = 1 9.38085e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38547 | 0.38547 | 0.38547 | 0.0 | 84.43 Neigh | 0.011296 | 0.011296 | 0.011296 | 0.0 | 2.47 Comm | 0.014167 | 0.014167 | 0.014167 | 0.0 | 3.10 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.12 Other | | 0.04497 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 21 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 : 875128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875128 -389.33178 -389.33178 120.42059 177.43089 20.162945 163.66795 -389.33178 0 875200 -389.33259 -389.33259 -1.297053 1.9500928 -8.9255568 3.0843049 -389.33259 0 875300 -389.3326 -389.3326 0.14202506 0.034764692 -0.31115811 0.70246861 -389.3326 0 875400 -389.3326 -389.3326 -0.0073907982 0.011989457 0.0030401926 -0.037202045 -389.3326 0 875500 -389.3326 -389.3326 -1.5608505e-05 -2.6692078e-05 -0.00057593513 0.00055580169 -389.3326 0 875600 -389.3326 -389.3326 1.9347035e-06 6.103243e-06 7.1867239e-07 -1.0178048e-06 -389.3326 0 875700 -389.3326 -389.3326 -2.1685787e-08 -2.9357886e-08 6.537345e-09 -4.2236821e-08 -389.3326 0 875708 -389.3326 -389.3326 -3.8753258e-09 -4.2218558e-09 -2.7233302e-09 -4.6807915e-09 -389.3326 0 Loop time of 0.524379 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 = -389.331775464 -389.332596319 -389.332596319 Force two-norm initial, final = 0.302598 1.37166e-11 Force max component initial, final = 0.213696 5.63746e-12 Final line search alpha, max atom move = 1 5.63746e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43205 | 0.43205 | 0.43205 | 0.0 | 82.39 Neigh | 0.023007 | 0.023007 | 0.023007 | 0.0 | 4.39 Comm | 0.016668 | 0.016668 | 0.016668 | 0.0 | 3.18 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.12 Other | | 0.05188 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 49 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 : 875708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875708 -389.29093 -389.29093 160.65078 206.76791 40.83081 234.35362 -389.29093 0 875800 -389.29269 -389.29269 -6.965486 -4.9228532 -9.0214101 -6.9521946 -389.29269 0 875900 -389.2927 -389.2927 -1.868405 -1.3225016 -2.2014292 -2.0812842 -389.2927 0 876000 -389.2927 -389.2927 -0.40310238 0.98943919 -1.503938 -0.6948083 -389.2927 0 876100 -389.2927 -389.2927 -0.9256486 -0.84286312 -0.93921277 -0.99486991 -389.2927 0 876200 -389.2927 -389.2927 -0.01521721 0.020088584 -0.087317621 0.021577406 -389.2927 0 876300 -389.2927 -389.2927 -0.0018850754 0.0031266315 -0.0089334747 0.00015161685 -389.2927 0 876400 -389.2927 -389.2927 -0.00036370456 -0.0010288213 0.0006798383 -0.00074213073 -389.2927 0 876500 -389.2927 -389.2927 -8.5039238e-09 -5.1103777e-07 -1.0443946e-06 1.5299206e-06 -389.2927 0 876600 -389.2927 -389.2927 -4.2857051e-09 -1.1629651e-07 -8.952184e-08 1.9296124e-07 -389.2927 0 876700 -389.2927 -389.2927 -1.1331686e-09 -3.1805785e-10 -3.9997075e-10 -2.6814773e-09 -389.2927 0 876713 -389.2927 -389.2927 1.031698e-08 9.7162138e-09 9.0399194e-09 1.2194807e-08 -389.2927 0 Loop time of 0.88324 on 1 procs for 1005 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 = -389.290928562 -389.292698377 -389.292698377 Force two-norm initial, final = 0.401147 2.17718e-11 Force max component initial, final = 0.282323 1.4691e-11 Final line search alpha, max atom move = 1 1.4691e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73247 | 0.73247 | 0.73247 | 0.0 | 82.93 Neigh | 0.035298 | 0.035298 | 0.035298 | 0.0 | 4.00 Comm | 0.027805 | 0.027805 | 0.027805 | 0.0 | 3.15 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.11 Other | | 0.08644 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 75 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 876713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876713 -389.23534 -389.23534 157.53937 166.28417 43.606744 262.7272 -389.23534 0 876800 -389.23814 -389.23814 -0.27813058 6.3028176 -6.1451862 -0.99202314 -389.23814 0 876900 -389.23815 -389.23815 -0.67370611 -0.45066303 -0.6461658 -0.9242895 -389.23815 0 877000 -389.23815 -389.23815 -0.004888216 -0.0054966375 -0.0044150335 -0.0047529771 -389.23815 0 877100 -389.23815 -389.23815 -3.2520859e-05 -2.8096836e-05 -0.00014652579 7.7060049e-05 -389.23815 0 877200 -389.23815 -389.23815 2.1183096e-07 2.2293625e-07 2.4839658e-07 1.6416005e-07 -389.23815 0 877261 -389.23815 -389.23815 -2.2054904e-08 -2.1111209e-08 -2.2182082e-08 -2.287142e-08 -389.23815 0 Loop time of 0.486361 on 1 procs for 548 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 = -389.235339873 -389.238146541 -389.238146541 Force two-norm initial, final = 0.418156 4.62847e-11 Force max component initial, final = 0.316602 2.75614e-11 Final line search alpha, max atom move = 1 2.75614e-11 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3946 | 0.3946 | 0.3946 | 0.0 | 81.13 Neigh | 0.027985 | 0.027985 | 0.027985 | 0.0 | 5.75 Comm | 0.015687 | 0.015687 | 0.015687 | 0.0 | 3.23 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.12 Other | | 0.04741 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877261 -389.16499 -389.16499 119.75315 62.00222 56.980749 240.27647 -389.16499 0 877300 -389.16858 -389.16858 -6.463943 -6.824844 -4.2230655 -8.3439195 -389.16858 0 877400 -389.16863 -389.16863 -0.82470109 -0.84030415 -0.93704168 -0.69675745 -389.16863 0 877500 -389.16863 -389.16863 -0.22904175 -1.4952295 0.39872664 0.40937767 -389.16863 0 877600 -389.16863 -389.16863 -0.052638501 -0.079975577 -0.036864132 -0.041075794 -389.16863 0 877700 -389.16863 -389.16863 0.00045708963 0.00082260446 0.0078908547 -0.0073421902 -389.16863 0 877800 -389.16863 -389.16863 2.5543598e-05 7.401577e-05 -2.8528958e-05 3.1143982e-05 -389.16863 0 877900 -389.16863 -389.16863 -1.0305636e-05 -9.8849291e-06 -1.0991926e-05 -1.0040055e-05 -389.16863 0 878000 -389.16863 -389.16863 3.9129493e-07 8.5889731e-07 1.1513524e-07 1.9985225e-07 -389.16863 0 878100 -389.16863 -389.16863 -1.915888e-09 3.2118567e-11 -1.1358867e-09 -4.6438958e-09 -389.16863 0 878119 -389.16863 -389.16863 -1.6024201e-10 -1.7714109e-09 -1.599461e-09 2.8901459e-09 -389.16863 0 Loop time of 0.759662 on 1 procs for 858 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 = -389.164986167 -389.168627076 -389.168627076 Force two-norm initial, final = 0.373827 5.0433e-12 Force max component initial, final = 0.289631 3.48378e-12 Final line search alpha, max atom move = 1 3.48378e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63491 | 0.63491 | 0.63491 | 0.0 | 83.58 Neigh | 0.022321 | 0.022321 | 0.022321 | 0.0 | 2.94 Comm | 0.023759 | 0.023759 | 0.023759 | 0.0 | 3.13 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.00091577 | 0.00091577 | 0.00091577 | 0.0 | 0.12 Other | | 0.07754 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878119 -389.08239 -389.08239 107.5438 -23.049699 90.603422 255.07767 -389.08239 0 878200 -389.08671 -389.08671 -0.58767071 -0.81500338 0.086409579 -1.0344183 -389.08671 0 878300 -389.08671 -389.08671 -2.2661148 -1.7274736 -3.1849135 -1.8859573 -389.08671 0 878400 -389.08671 -389.08671 0.14252801 -0.25153532 0.72700051 -0.047881167 -389.08671 0 878500 -389.08671 -389.08671 0.19318557 0.16329007 0.18649224 0.2297744 -389.08671 0 878600 -389.08671 -389.08671 -0.0044951455 -0.0054962325 -0.0030130458 -0.0049761582 -389.08671 0 878700 -389.08671 -389.08671 0.0046362994 0.00041998973 0.0050788913 0.0084100172 -389.08671 0 878800 -389.08671 -389.08671 -0.00021079587 -0.00025069291 -0.00012692908 -0.00025476561 -389.08671 0 878900 -389.08671 -389.08671 2.8704719e-07 9.8992417e-07 -4.2047424e-08 -8.673519e-08 -389.08671 0 879000 -389.08671 -389.08671 -1.861272e-09 -1.5920765e-08 -3.2743174e-08 4.3080123e-08 -389.08671 0 879013 -389.08671 -389.08671 -8.9461665e-09 -3.6849544e-08 8.2984617e-09 1.7125831e-09 -389.08671 0 Loop time of 0.832577 on 1 procs for 894 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082393538 -389.086712464 -389.086712464 Force two-norm initial, final = 0.404653 4.61403e-11 Force max component initial, final = 0.307545 4.44513e-11 Final line search alpha, max atom move = 1 4.44513e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68489 | 0.68489 | 0.68489 | 0.0 | 82.26 Neigh | 0.037148 | 0.037148 | 0.037148 | 0.0 | 4.46 Comm | 0.026546 | 0.026546 | 0.026546 | 0.0 | 3.19 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.03 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.11 Other | | 0.08282 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 82 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879013 -388.99116 -388.99116 145.60061 -24.046159 123.09731 337.75067 -388.99116 0 879100 -388.996 -388.996 -17.309467 -44.988309 -1.6583778 -5.2817145 -388.996 0 879200 -388.99603 -388.99603 0.14537485 0.14958708 0.06003331 0.22650416 -388.99603 0 879300 -388.99603 -388.99603 0.010376977 0.02486853 0.015691251 -0.0094288518 -388.99603 0 879400 -388.99603 -388.99603 5.0062213e-07 1.2575383e-05 -0.00010367906 9.2605548e-05 -388.99603 0 879500 -388.99603 -388.99603 -1.1360264e-08 -1.5183132e-08 -2.627455e-08 7.3768898e-09 -388.99603 0 879588 -388.99603 -388.99603 -7.8131795e-09 -9.1894433e-09 -7.4532101e-09 -6.796885e-09 -388.99603 0 Loop time of 0.513699 on 1 procs for 575 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991163173 -388.996028766 -388.996028766 Force two-norm initial, final = 0.499023 1.85608e-11 Force max component initial, final = 0.407316 1.10888e-11 Final line search alpha, max atom move = 1 1.10888e-11 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41334 | 0.41334 | 0.41334 | 0.0 | 80.46 Neigh | 0.033424 | 0.033424 | 0.033424 | 0.0 | 6.51 Comm | 0.01712 | 0.01712 | 0.01712 | 0.0 | 3.33 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.11 Other | | 0.04914 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 71 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879588 -388.89803 -388.89803 225.18197 47.873781 152.24016 475.43198 -388.89803 0 879600 -388.90324 -388.90324 -50.145707 14.303116 -245.89478 81.154546 -388.90324 0 879700 -388.90396 -388.90396 -0.83474865 -1.5213463 0.083863656 -1.0667633 -388.90396 0 879800 -388.90396 -388.90396 -0.03938157 -0.11582392 0.023152076 -0.025472867 -388.90396 0 879900 -388.90396 -388.90396 -0.053463673 -0.17627126 -0.084837661 0.1007179 -388.90396 0 880000 -388.90396 -388.90396 0.06863028 0.044719182 0.17416659 -0.012994935 -388.90396 0 880100 -388.90396 -388.90396 -6.7202892e-05 -2.4872644e-05 -0.00042211779 0.00024538176 -388.90396 0 880200 -388.90396 -388.90396 -1.6414168e-05 -2.0242347e-05 -1.5575783e-05 -1.3424372e-05 -388.90396 0 880300 -388.90396 -388.90396 1.8994499e-08 2.1133005e-08 2.4936863e-08 1.091363e-08 -388.90396 0 880400 -388.90396 -388.90396 -3.4293639e-09 -6.0094845e-09 -4.2309776e-09 -4.7629415e-11 -388.90396 0 880423 -388.90396 -388.90396 4.4115326e-09 -1.318478e-09 1.2302641e-08 2.2504345e-09 -388.90396 0 Loop time of 0.760747 on 1 procs for 835 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 = -388.898034074 -388.903956984 -388.903956984 Force two-norm initial, final = 0.655333 1.56332e-11 Force max component initial, final = 0.573536 1.48457e-11 Final line search alpha, max atom move = 1 1.48457e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62966 | 0.62966 | 0.62966 | 0.0 | 82.77 Neigh | 0.029687 | 0.029687 | 0.029687 | 0.0 | 3.90 Comm | 0.024967 | 0.024967 | 0.024967 | 0.0 | 3.28 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.12 Other | | 0.07536 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880423 -388.81143 -388.81143 257.92673 92.636942 155.26481 525.87844 -388.81143 0 880500 -388.81742 -388.81742 1.0933786 2.9992202 1.3927605 -1.1118449 -388.81742 0 880600 -388.81747 -388.81747 3.7420614 4.8542211 3.9998558 2.3721074 -388.81747 0 880700 -388.81747 -388.81747 0.030502238 0.050793232 0.070153181 -0.029439699 -388.81747 0 880800 -388.81747 -388.81747 0.0015649079 -0.026978847 0.019350474 0.012323097 -388.81747 0 880900 -388.81747 -388.81747 0.00018600062 0.00020353908 0.00018255008 0.00017191271 -388.81747 0 881000 -388.81747 -388.81747 5.165198e-08 -8.1806777e-08 9.3202007e-07 -6.9525735e-07 -388.81747 0 881077 -388.81747 -388.81747 -1.6687759e-09 -1.974843e-09 -1.2782969e-09 -1.7531878e-09 -388.81747 0 Loop time of 0.594198 on 1 procs for 654 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 = -388.811429442 -388.817473464 -388.817473464 Force two-norm initial, final = 0.713457 5.68638e-12 Force max component initial, final = 0.634697 2.38505e-12 Final line search alpha, max atom move = 1 2.38505e-12 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47021 | 0.47021 | 0.47021 | 0.0 | 79.13 Neigh | 0.046816 | 0.046816 | 0.046816 | 0.0 | 7.88 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 3.24 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.11 Other | | 0.05713 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 97 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 881077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881077 -388.81749 -388.81749 -0.61871379 -0.11703447 -0.62052093 -1.118586 -388.81749 0 881100 -388.81749 -388.81749 -0.0034340629 -0.0017051637 0.0029391838 -0.011536209 -388.81749 0 881200 -388.81749 -388.81749 -0.00036680109 7.4123125e-05 -0.00060069705 -0.00057382933 -388.81749 0 881300 -388.81749 -388.81749 1.2019273e-07 -9.1009306e-07 8.6822189e-07 4.0244937e-07 -388.81749 0 881400 -388.81749 -388.81749 3.2511658e-09 1.256495e-08 -2.3034125e-09 -5.0804063e-10 -388.81749 0 881477 -388.81749 -388.81749 -5.1113468e-09 -3.9124954e-09 -6.9369913e-09 -4.4845539e-09 -388.81749 0 Loop time of 0.338999 on 1 procs for 400 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 = -388.817492005 -388.817492018 -388.817492018 Force two-norm initial, final = 0.00157394 1.2293e-11 Force max component initial, final = 0.00135079 8.37701e-12 Final line search alpha, max atom move = 1 8.37701e-12 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29408 | 0.29408 | 0.29408 | 0.0 | 86.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010229 | 0.010229 | 0.010229 | 0.0 | 3.02 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.12 Other | | 0.03421 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 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 : 881477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881477 -388.73423 -388.73423 223.34839 67.892875 125.47021 476.68208 -388.73423 0 881500 -388.739 -388.739 -74.242725 85.486907 -36.225648 -271.98943 -388.739 0 881600 -388.73964 -388.73964 -5.1455489 -6.1784697 -6.77108 -2.4870971 -388.73964 0 881700 -388.73965 -388.73965 3.3800991 2.8922716 3.4924264 3.7555995 -388.73965 0 881800 -388.73966 -388.73966 -0.10819401 0.80711522 -0.10720421 -1.024493 -388.73966 0 881900 -388.73966 -388.73966 -0.061816731 -0.30680546 0.017413322 0.10394194 -388.73966 0 882000 -388.73966 -388.73966 -0.0037803541 -0.044396671 0.021167102 0.011888507 -388.73966 0 882100 -388.73966 -388.73966 -0.0031308515 -0.0034495214 -0.00089242437 -0.0050506089 -388.73966 0 882200 -388.73966 -388.73966 -6.8306818e-05 -0.00011013716 -8.5855428e-05 -8.92787e-06 -388.73966 0 882300 -388.73966 -388.73966 3.5641265e-07 3.4643018e-07 3.9328428e-07 3.295235e-07 -388.73966 0 882400 -388.73966 -388.73966 3.7020449e-08 1.0097147e-08 5.2099449e-08 4.8864749e-08 -388.73966 0 882437 -388.73966 -388.73966 -2.3785099e-09 -4.6073097e-09 -2.9972233e-09 4.6900316e-10 -388.73966 0 Loop time of 0.861242 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 = -388.734229755 -388.739656175 -388.739656175 Force two-norm initial, final = 0.640269 7.95898e-12 Force max component initial, final = 0.575634 5.56701e-12 Final line search alpha, max atom move = 1 5.56701e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69054 | 0.69054 | 0.69054 | 0.0 | 80.18 Neigh | 0.061492 | 0.061492 | 0.061492 | 0.0 | 7.14 Comm | 0.028753 | 0.028753 | 0.028753 | 0.0 | 3.34 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.12 Other | | 0.07927 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 148 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 : 882437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882437 -388.66829 -388.66829 223.3958 94.345929 101.38988 474.45159 -388.66829 0 882500 -388.67445 -388.67445 -104.81264 -133.62423 -80.258095 -100.5556 -388.67445 0 882600 -388.67467 -388.67467 -0.069531279 0.076354404 0.31744973 -0.60239797 -388.67467 0 882700 -388.67467 -388.67467 -0.213113 -0.12743064 -0.88815212 0.37624375 -388.67467 0 882800 -388.67467 -388.67467 -0.068034705 -0.25656868 0.15637493 -0.10391037 -388.67467 0 882900 -388.67467 -388.67467 -0.013430018 0.002606183 0.061672449 -0.10456868 -388.67467 0 883000 -388.67467 -388.67467 -0.0011323154 -0.0020868303 -2.7034381e-05 -0.0012830814 -388.67467 0 883100 -388.67467 -388.67467 -0.0018842656 -0.001007887 -0.002230343 -0.0024145668 -388.67467 0 883200 -388.67467 -388.67467 1.5378436e-07 6.0076752e-06 -8.9685277e-06 3.4222055e-06 -388.67467 0 883300 -388.67467 -388.67467 3.6078088e-08 3.7071892e-08 3.1073354e-08 4.0089018e-08 -388.67467 0 883320 -388.67467 -388.67467 6.0008795e-08 5.0084768e-08 6.4436546e-08 6.550507e-08 -388.67467 0 Loop time of 0.771512 on 1 procs for 883 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 = -388.66829089 -388.674674246 -388.674674246 Force two-norm initial, final = 0.63468 1.27561e-10 Force max component initial, final = 0.573241 7.91407e-11 Final line search alpha, max atom move = 1 7.91407e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63997 | 0.63997 | 0.63997 | 0.0 | 82.95 Neigh | 0.032595 | 0.032595 | 0.032595 | 0.0 | 4.22 Comm | 0.024642 | 0.024642 | 0.024642 | 0.0 | 3.19 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00092912 | 0.00092912 | 0.00092912 | 0.0 | 0.12 Other | | 0.07319 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883320 -388.62303 -388.62303 296.44681 246.16142 127.60891 515.5701 -388.62303 0 883400 -388.63219 -388.63219 45.734638 46.336037 43.291976 47.5759 -388.63219 0 883500 -388.63241 -388.63241 0.25369041 -0.17893806 0.65153154 0.28847776 -388.63241 0 883600 -388.63242 -388.63242 -0.1437942 0.43443272 -0.028979256 -0.83683605 -388.63242 0 883700 -388.63242 -388.63242 -0.016671984 -0.11998013 0.18792128 -0.1179571 -388.63242 0 883800 -388.63242 -388.63242 -0.0017604599 0.018187311 -0.0098198671 -0.013648824 -388.63242 0 883900 -388.63242 -388.63242 -0.00054051672 -0.00056576402 -0.00070919793 -0.00034658822 -388.63242 0 884000 -388.63242 -388.63242 -4.0621058e-05 -4.5316015e-05 -3.827995e-05 -3.8267211e-05 -388.63242 0 884100 -388.63242 -388.63242 4.173844e-08 5.4488415e-08 3.4309509e-08 3.6417395e-08 -388.63242 0 884200 -388.63242 -388.63242 1.5502471e-08 1.8397584e-08 1.3922809e-08 1.4187019e-08 -388.63242 0 884213 -388.63242 -388.63242 7.4887677e-09 7.075328e-09 8.4720615e-09 6.9189137e-09 -388.63242 0 Loop time of 0.787438 on 1 procs for 893 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 = -388.623026201 -388.632415984 -388.632415984 Force two-norm initial, final = 0.739531 1.74996e-11 Force max component initial, final = 0.623349 1.02565e-11 Final line search alpha, max atom move = 1 1.02565e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64045 | 0.64045 | 0.64045 | 0.0 | 81.33 Neigh | 0.046417 | 0.046417 | 0.046417 | 0.0 | 5.89 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 3.18 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.12 Other | | 0.07443 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884213 -388.60671 -388.60671 308.68232 356.01385 148.91833 421.11478 -388.60671 0 884300 -388.61332 -388.61332 0.99131625 -12.370169 -1.3606197 16.704737 -388.61332 0 884400 -388.61354 -388.61354 1.1327311 0.91703406 0.68250499 1.7986541 -388.61354 0 884500 -388.61354 -388.61354 0.30811296 0.36260996 0.34749646 0.21423246 -388.61354 0 884600 -388.61355 -388.61355 0.10532032 0.11599613 0.14093046 0.059034377 -388.61355 0 884700 -388.61355 -388.61355 0.0081809421 0.049376799 -0.030407957 0.0055739843 -388.61355 0 884800 -388.61355 -388.61355 0.070800765 0.067901919 0.080375266 0.064125111 -388.61355 0 884900 -388.61355 -388.61355 0.012265234 0.028148699 -0.0069982308 0.015645235 -388.61355 0 885000 -388.61355 -388.61355 1.6356217e-05 7.1985057e-06 4.2519643e-05 -6.4949629e-07 -388.61355 0 885069 -388.61355 -388.61355 9.1947074e-08 -7.7270592e-07 8.3874971e-07 2.0979744e-07 -388.61355 0 Loop time of 0.828412 on 1 procs for 856 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 = -388.606707518 -388.613545322 -388.613545322 Force two-norm initial, final = 0.709885 6.49698e-09 Force max component initial, final = 0.509718 1.62448e-09 Final line search alpha, max atom move = 1 1.62448e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6375 | 0.6375 | 0.6375 | 0.0 | 76.95 Neigh | 0.086527 | 0.086527 | 0.086527 | 0.0 | 10.44 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 3.35 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.11 Other | | 0.0756 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15384 ave 15384 max 15384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15384 Ave neighs/atom = 132.621 Neighbor list builds = 173 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885069 -388.60556 -388.60556 256.38762 343.385 126.92831 298.84954 -388.60556 0 885100 -388.60826 -388.60826 73.777364 74.388609 74.546877 72.396605 -388.60826 0 885200 -388.60878 -388.60878 5.9330532 11.703486 5.1672882 0.92838548 -388.60878 0 885300 -388.6088 -388.6088 4.2546187 3.7505872 8.034531 0.97873794 -388.6088 0 885400 -388.60881 -388.60881 -0.054404913 0.010451779 -0.15285019 -0.02081633 -388.60881 0 885500 -388.60881 -388.60881 -0.0049434343 5.6960887e-05 -0.0040501206 -0.010837143 -388.60881 0 885535 -388.60881 -388.60881 -0.00042035405 0.001492072 0.00055886605 -0.0033120002 -388.60881 0 Loop time of 0.444569 on 1 procs for 466 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 = -388.60555558 -388.608807028 -388.608807028 Force two-norm initial, final = 0.581724 4.50516e-06 Force max component initial, final = 0.41612 4.01389e-06 Final line search alpha, max atom move = 1 4.01389e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33777 | 0.33777 | 0.33777 | 0.0 | 75.98 Neigh | 0.051546 | 0.051546 | 0.051546 | 0.0 | 11.59 Comm | 0.015181 | 0.015181 | 0.015181 | 0.0 | 3.41 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.11 Other | | 0.03947 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 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 : 885535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885535 -388.60721 -388.60721 144.49645 221.60165 68.755404 143.1323 -388.60721 0 885600 -388.60794 -388.60794 -0.74201598 0.094235369 -0.41141168 -1.9088716 -388.60794 0 885700 -388.60795 -388.60795 0.82824843 0.23865539 1.5339039 0.71218598 -388.60795 0 885800 -388.60795 -388.60795 0.38568354 0.15221849 0.65609095 0.34874119 -388.60795 0 885900 -388.60795 -388.60795 0.0016360338 0.0025464861 -0.0034634722 0.0058250875 -388.60795 0 886000 -388.60795 -388.60795 -0.0063186383 -0.0064123859 -0.0062692138 -0.0062743151 -388.60795 0 886100 -388.60795 -388.60795 -7.8987604e-06 -3.971216e-06 -9.9927065e-06 -9.7323587e-06 -388.60795 0 886186 -388.60795 -388.60795 -2.546723e-07 -1.6247994e-07 -4.7741355e-07 -1.241234e-07 -388.60795 0 Loop time of 0.557944 on 1 procs for 651 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 = -388.607213985 -388.607953191 -388.607953191 Force two-norm initial, final = 0.333837 1.17182e-09 Force max component initial, final = 0.268775 5.79351e-10 Final line search alpha, max atom move = 1 5.79351e-10 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4612 | 0.4612 | 0.4612 | 0.0 | 82.66 Neigh | 0.025269 | 0.025269 | 0.025269 | 0.0 | 4.53 Comm | 0.018465 | 0.018465 | 0.018465 | 0.0 | 3.31 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05223 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886186 -388.60768 -388.60768 49.96691 83.559853 17.500955 48.839921 -388.60768 0 886200 -388.60773 -388.60773 0.53524196 -13.339716 19.214769 -4.2693276 -388.60773 0 886300 -388.60776 -388.60776 0.79533741 1.0794936 -0.041506131 1.3480247 -388.60776 0 886400 -388.60776 -388.60776 -1.2967133 -1.884925 -1.1616569 -0.84355817 -388.60776 0 886500 -388.60776 -388.60776 -0.015054663 -0.31071635 0.13004801 0.13550435 -388.60776 0 886600 -388.60777 -388.60777 -0.10424987 -0.13143111 -0.097574291 -0.083744216 -388.60777 0 886700 -388.60777 -388.60777 -0.004145323 0.0015429957 -0.016283531 0.0023045668 -388.60777 0 886800 -388.60777 -388.60777 -4.7217141e-06 -3.7444131e-05 1.1479917e-05 1.1799071e-05 -388.60777 0 886830 -388.60777 -388.60777 -5.7925328e-06 -3.4964292e-05 1.7057943e-05 5.2875027e-07 -388.60777 0 Loop time of 0.540002 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607678905 -388.607765126 -388.607765126 Force two-norm initial, final = 0.120258 5.89279e-08 Force max component initial, final = 0.101393 4.24301e-08 Final line search alpha, max atom move = 1 4.24301e-08 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45878 | 0.45878 | 0.45878 | 0.0 | 84.96 Neigh | 0.0091646 | 0.0091646 | 0.0091646 | 0.0 | 1.70 Comm | 0.016951 | 0.016951 | 0.016951 | 0.0 | 3.14 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.05433 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 21 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886830 -388.60789 -388.60789 -66.366925 -93.868355 -40.432357 -64.800062 -388.60789 0 886900 -388.60803 -388.60803 -1.7630507 -2.7557756 -2.4314797 -0.10189686 -388.60803 0 887000 -388.60803 -388.60803 -1.044198 -1.3546768 -0.61433932 -1.1635778 -388.60803 0 887100 -388.60803 -388.60803 -0.082424928 -0.0026358957 -0.16931148 -0.075327412 -388.60803 0 887200 -388.60803 -388.60803 0.030917481 -0.43726642 0.33664223 0.19337663 -388.60803 0 887247 -388.60803 -388.60803 0.0049420132 0.020500243 0.0039415686 -0.0096157718 -388.60803 0 Loop time of 0.410027 on 1 procs for 417 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 = -388.607886725 -388.608033015 -388.608033015 Force two-norm initial, final = 0.14814 4.58823e-05 Force max component initial, final = 0.11392 2.48758e-05 Final line search alpha, max atom move = 1 2.48758e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32671 | 0.32671 | 0.32671 | 0.0 | 79.68 Neigh | 0.031298 | 0.031298 | 0.031298 | 0.0 | 7.63 Comm | 0.01353 | 0.01353 | 0.01353 | 0.0 | 3.30 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.11 Other | | 0.03795 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 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 : 887247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887247 -388.60822 -388.60822 -156.98173 -225.4787 -93.125186 -152.34131 -388.60822 0 887300 -388.60884 -388.60884 -19.46621 -16.353783 -22.905527 -19.13932 -388.60884 0 887400 -388.60905 -388.60905 -3.0313155 -2.5864192 -5.7822506 -0.72527665 -388.60905 0 887500 -388.60905 -388.60905 -2.5880353 -2.6936671 -3.3921089 -1.6783299 -388.60905 0 887600 -388.60906 -388.60906 3.2007656 1.953246 2.1978053 5.4512455 -388.60906 0 887700 -388.60906 -388.60906 -0.017883842 -0.026881035 -0.021767201 -0.0050032906 -388.60906 0 887800 -388.60906 -388.60906 -0.001892676 0.0016057751 5.2647391e-05 -0.0073364504 -388.60906 0 887833 -388.60906 -388.60906 -0.0010014027 -0.00013991175 0.00018050856 -0.0030448048 -388.60906 0 Loop time of 0.519513 on 1 procs for 586 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608220032 -388.609057055 -388.609057055 Force two-norm initial, final = 0.352308 4.4955e-06 Force max component initial, final = 0.273588 3.6941e-06 Final line search alpha, max atom move = 1 3.6941e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42228 | 0.42228 | 0.42228 | 0.0 | 81.28 Neigh | 0.031038 | 0.031038 | 0.031038 | 0.0 | 5.97 Comm | 0.017324 | 0.017324 | 0.017324 | 0.0 | 3.33 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.12 Other | | 0.04816 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 68 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 : 887833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887833 -388.61127 -388.61127 -236.33762 -303.71885 -153.53537 -251.75863 -388.61127 0 887900 -388.61384 -388.61384 3.2518815 -5.9741914 -15.727072 31.456907 -388.61384 0 888000 -388.61397 -388.61397 -6.5290134 -2.2512332 -5.9907166 -11.34509 -388.61397 0 888100 -388.61397 -388.61397 1.8624006 1.5518631 0.81881772 3.2165209 -388.61397 0 888200 -388.61398 -388.61398 -1.8248624 -1.996944 -2.2739852 -1.2036579 -388.61398 0 888300 -388.61398 -388.61398 -0.50067959 -0.81328567 -0.80330991 0.11455681 -388.61398 0 888400 -388.61398 -388.61398 -0.88757975 -0.7193971 -1.0931186 -0.85022357 -388.61398 0 888500 -388.61398 -388.61398 -0.079202232 0.14877548 -0.19233374 -0.19404844 -388.61398 0 888600 -388.61398 -388.61398 -0.059000803 -0.07266461 -0.080052942 -0.024284858 -388.61398 0 888700 -388.61398 -388.61398 0.00094269026 0.0015907295 0.0014392317 -0.00020189035 -388.61398 0 888757 -388.61398 -388.61398 0.0042036212 0.0089663519 0.010684248 -0.0070397359 -388.61398 0 Loop time of 0.892237 on 1 procs for 924 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 = -388.611268447 -388.613976188 -388.613976188 Force two-norm initial, final = 0.521071 1.91289e-05 Force max component initial, final = 0.368347 1.29465e-05 Final line search alpha, max atom move = 1 1.29465e-05 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6801 | 0.6801 | 0.6801 | 0.0 | 76.22 Neigh | 0.10112 | 0.10112 | 0.10112 | 0.0 | 11.33 Comm | 0.031615 | 0.031615 | 0.031615 | 0.0 | 3.54 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.10 Other | | 0.0783 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 888757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888757 -388.62517 -388.62517 -269.74976 -290.77451 -197.84817 -320.62661 -388.62517 0 888800 -388.62944 -388.62944 -1.9734206 -11.381496 -13.377777 18.839012 -388.62944 0 888900 -388.63036 -388.63036 5.985822 -8.266166 -2.5179285 28.74156 -388.63036 0 889000 -388.63042 -388.63042 -5.6903928 -7.3215616 -7.036943 -2.7126737 -388.63042 0 889100 -388.63044 -388.63044 -1.1526088 0.18123466 0.00077308371 -3.6398342 -388.63044 0 889200 -388.63044 -388.63044 -1.5444385 -1.3873098 -1.8258361 -1.4201697 -388.63044 0 889300 -388.63044 -388.63044 -0.37633216 -0.41063336 -0.30390787 -0.41445525 -388.63044 0 889400 -388.63044 -388.63044 -0.078026519 -0.071907026 -0.096966027 -0.065206506 -388.63044 0 889500 -388.63044 -388.63044 -0.0013696962 0.0028662932 -0.0017212668 -0.0052541152 -388.63044 0 889600 -388.63044 -388.63044 -0.00012276777 -0.00012127394 -0.00014622135 -0.00010080801 -388.63044 0 889657 -388.63044 -388.63044 8.3549148e-06 9.535002e-06 7.7360795e-06 7.7936629e-06 -388.63044 0 Loop time of 1.01201 on 1 procs for 900 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 = -388.625173765 -388.630443256 -388.630443256 Force two-norm initial, final = 0.592147 1.92224e-08 Force max component initial, final = 0.38854 1.15445e-08 Final line search alpha, max atom move = 1 1.15445e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68087 | 0.68087 | 0.68087 | 0.0 | 67.28 Neigh | 0.2118 | 0.2118 | 0.2118 | 0.0 | 20.93 Comm | 0.039178 | 0.039178 | 0.039178 | 0.0 | 3.87 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.09 Other | | 0.07903 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 433 Dangerous builds = 369 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889657 -388.65811 -388.65811 -281.00819 -209.7482 -203.37127 -429.90509 -388.65811 0 889700 -388.66762 -388.66762 0.3969433 4.7325463 -4.005676 0.46395957 -388.66762 0 889800 -388.66891 -388.66891 -7.3642864 7.7572116 3.1951179 -33.045189 -388.66891 0 889900 -388.66903 -388.66903 5.3062636 14.930568 11.865558 -10.877335 -388.66903 0 890000 -388.66905 -388.66905 2.6990517 4.0510378 3.6203458 0.42577145 -388.66905 0 890100 -388.66906 -388.66906 1.1067691 -0.150189 1.853119 1.6173774 -388.66906 0 890200 -388.66906 -388.66906 0.038411688 0.0023719272 0.062419486 0.050443652 -388.66906 0 890300 -388.66906 -388.66906 0.057711536 -0.10970552 0.08717661 0.19566352 -388.66906 0 890400 -388.66906 -388.66906 0.05699659 0.052350275 0.057440521 0.061198973 -388.66906 0 890500 -388.66906 -388.66906 3.1948312e-07 -1.0782894e-05 7.3769241e-06 4.364419e-06 -388.66906 0 890600 -388.66906 -388.66906 -2.9070021e-08 -6.2193874e-08 4.8533842e-10 -2.5501528e-08 -388.66906 0 890700 -388.66906 -388.66906 -3.7131122e-09 -1.6936346e-09 -5.5918503e-09 -3.8538518e-09 -388.66906 0 890729 -388.66906 -388.66906 2.4969432e-09 3.7784202e-09 1.6854822e-09 2.0269273e-09 -388.66906 0 Loop time of 1.13583 on 1 procs for 1072 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 = -388.658113662 -388.669059835 -388.669059835 Force two-norm initial, final = 0.655332 6.0863e-12 Force max component initial, final = 0.520433 4.56735e-12 Final line search alpha, max atom move = 1 4.56735e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81991 | 0.81991 | 0.81991 | 0.0 | 72.19 Neigh | 0.17559 | 0.17559 | 0.17559 | 0.0 | 15.46 Comm | 0.041341 | 0.041341 | 0.041341 | 0.0 | 3.64 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.10 Other | | 0.09757 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 380 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890729 -388.72635 -388.72635 -286.47236 -120.77589 -168.42879 -570.21239 -388.72635 0 890800 -388.73636 -388.73636 -75.387347 -58.749242 -83.830952 -83.581848 -388.73636 0 890900 -388.73723 -388.73723 -8.5357977 -17.737551 -8.2813854 0.41154301 -388.73723 0 891000 -388.73725 -388.73725 -8.5557262 -11.709393 -10.854266 -3.1035196 -388.73725 0 891100 -388.73727 -388.73727 -2.9385904 7.9418539 3.5195166 -20.277142 -388.73727 0 891200 -388.73727 -388.73727 -3.2346297 -3.4202622 -3.4650482 -2.8185785 -388.73727 0 891300 -388.73727 -388.73727 -0.21280554 0.22134734 0.33235828 -1.1921223 -388.73727 0 891400 -388.73728 -388.73728 0.044175252 0.010675625 0.047763952 0.074086179 -388.73728 0 891500 -388.73728 -388.73728 0.0044936501 -0.021853446 -0.026414219 0.061748616 -388.73728 0 891600 -388.73728 -388.73728 0.00023113256 -5.9666037e-05 0.0009475488 -0.00019448507 -388.73728 0 891700 -388.73728 -388.73728 -4.8061812e-06 -4.9691682e-06 -4.8645671e-06 -4.5848083e-06 -388.73728 0 891800 -388.73728 -388.73728 6.4120743e-08 7.1498421e-08 5.857455e-08 6.2289258e-08 -388.73728 0 891900 -388.73728 -388.73728 -1.6766019e-09 5.544591e-09 -7.9620394e-09 -2.6123574e-09 -388.73728 0 891958 -388.73728 -388.73728 1.3375242e-09 1.0285375e-09 1.5328209e-09 1.4512142e-09 -388.73728 0 Loop time of 1.28451 on 1 procs for 1229 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 = -388.726351576 -388.737275258 -388.737275258 Force two-norm initial, final = 0.763314 3.83485e-12 Force max component initial, final = 0.689297 1.85072e-12 Final line search alpha, max atom move = 1 1.85072e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9091 | 0.9091 | 0.9091 | 0.0 | 70.77 Neigh | 0.21899 | 0.21899 | 0.21899 | 0.0 | 17.05 Comm | 0.0482 | 0.0482 | 0.0482 | 0.0 | 3.75 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0013022 | 0.0013022 | 0.0013022 | 0.0 | 0.10 Other | | 0.1067 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 466 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891958 -388.8175 -388.8175 -298.80332 -91.961151 -161.2947 -643.1541 -388.8175 0 892000 -388.82595 -388.82595 15.738734 13.908683 35.912515 -2.6049952 -388.82595 0 892100 -388.82652 -388.82652 0.013538392 -3.0666822 -3.5101437 6.617441 -388.82652 0 892200 -388.82654 -388.82654 -2.6708362 -1.491539 -0.75089953 -5.7700702 -388.82654 0 892300 -388.82655 -388.82655 -0.28503709 1.1360338 0.93872522 -2.9298703 -388.82655 0 892400 -388.82655 -388.82655 0.26697964 0.61206248 -0.14202157 0.33089802 -388.82655 0 892500 -388.82655 -388.82655 -0.15071933 0.097215643 -0.17722867 -0.37214497 -388.82655 0 892600 -388.82655 -388.82655 0.0035187015 -0.40609883 0.36100877 0.055646163 -388.82655 0 892700 -388.82655 -388.82655 0.059770805 -0.02884158 0.099146733 0.10900726 -388.82655 0 892800 -388.82655 -388.82655 0.01876842 0.012956814 0.0036256256 0.039722821 -388.82655 0 892900 -388.82655 -388.82655 0.00022096546 0.00060263998 2.7989252e-05 3.2267137e-05 -388.82655 0 893000 -388.82655 -388.82655 1.6214581e-05 1.6773694e-05 1.6341182e-05 1.5528868e-05 -388.82655 0 893100 -388.82655 -388.82655 5.2092811e-09 1.8020198e-08 2.761594e-09 -5.1539492e-09 -388.82655 0 893200 -388.82655 -388.82655 -9.3108449e-10 -1.843802e-09 4.9662773e-09 -5.9157287e-09 -388.82655 0 893221 -388.82655 -388.82655 -2.6297684e-09 -2.9668912e-09 4.0059614e-09 -8.9283754e-09 -388.82655 0 Loop time of 1.21003 on 1 procs for 1263 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 = -388.817503986 -388.826548001 -388.826548001 Force two-norm initial, final = 0.840388 1.49552e-11 Force max component initial, final = 0.776602 1.07836e-11 Final line search alpha, max atom move = 1 1.07836e-11 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95033 | 0.95033 | 0.95033 | 0.0 | 78.54 Neigh | 0.10538 | 0.10538 | 0.10538 | 0.0 | 8.71 Comm | 0.041479 | 0.041479 | 0.041479 | 0.0 | 3.43 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0013521 | 0.0013521 | 0.0013521 | 0.0 | 0.11 Other | | 0.1112 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 228 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 : 893221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893221 -388.92286 -388.92286 -330.36549 -108.41257 -172.22597 -710.45792 -388.92286 0 893300 -388.93203 -388.93203 -28.066112 -30.176001 -28.783671 -25.238665 -388.93203 0 893400 -388.93208 -388.93208 0.66948955 -0.48408691 1.0915495 1.4010061 -388.93208 0 893500 -388.93208 -388.93208 -0.29563835 -0.9622736 -0.29087242 0.36623097 -388.93208 0 893600 -388.93208 -388.93208 -0.013589914 -0.012595812 0.018976928 -0.047150857 -388.93208 0 893700 -388.93208 -388.93208 6.8905055e-05 -0.0029749957 0.0067335578 -0.003551847 -388.93208 0 893800 -388.93208 -388.93208 0.00021673421 0.0001818247 0.00037931981 8.9058122e-05 -388.93208 0 893900 -388.93208 -388.93208 2.7699266e-06 2.6910801e-06 2.891922e-06 2.7267778e-06 -388.93208 0 894000 -388.93208 -388.93208 -1.6428183e-08 -1.9574372e-09 -2.2411635e-08 -2.4915476e-08 -388.93208 0 894091 -388.93208 -388.93208 1.9265877e-09 1.9952363e-09 1.1997875e-09 2.5847394e-09 -388.93208 0 Loop time of 0.756996 on 1 procs for 870 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 = -388.92286003 -388.932083159 -388.932083159 Force two-norm initial, final = 0.928231 5.63542e-12 Force max component initial, final = 0.857142 3.11901e-12 Final line search alpha, max atom move = 1 3.11901e-12 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6323 | 0.6323 | 0.6323 | 0.0 | 83.53 Neigh | 0.025196 | 0.025196 | 0.025196 | 0.0 | 3.33 Comm | 0.023731 | 0.023731 | 0.023731 | 0.0 | 3.13 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.12 Other | | 0.07469 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 59 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 : 894091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894091 -389.04102 -389.04102 -332.01616 -83.58072 -161.45913 -751.00861 -389.04102 0 894100 -389.04803 -389.04803 40.417949 111.42382 -43.957538 53.787569 -389.04803 0 894200 -389.05038 -389.05038 -2.9329937 -8.1313555 -5.4541291 4.7865036 -389.05038 0 894300 -389.05039 -389.05039 -1.1014025 1.2190398 -3.0673542 -1.4558931 -389.05039 0 894400 -389.0504 -389.0504 1.201355 0.87822601 0.24960797 2.476231 -389.0504 0 894500 -389.0504 -389.0504 0.15439295 0.081940538 0.051794106 0.32944421 -389.0504 0 894600 -389.0504 -389.0504 0.00017701144 0.0013242465 -0.0004540132 -0.000339199 -389.0504 0 894700 -389.0504 -389.0504 -7.3291418e-06 -9.5467265e-06 -6.3281552e-06 -6.1125436e-06 -389.0504 0 894800 -389.0504 -389.0504 1.0864795e-07 2.955143e-07 4.0534316e-07 -3.7491362e-07 -389.0504 0 894886 -389.0504 -389.0504 4.4984396e-10 -1.4817296e-09 7.0465914e-10 2.1266024e-09 -389.0504 0 Loop time of 0.722316 on 1 procs for 795 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 = -389.041018573 -389.050396856 -389.050396856 Force two-norm initial, final = 0.97308 1.27266e-11 Force max component initial, final = 0.905375 3.12285e-12 Final line search alpha, max atom move = 1 3.12285e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58289 | 0.58289 | 0.58289 | 0.0 | 80.70 Neigh | 0.048924 | 0.048924 | 0.048924 | 0.0 | 6.77 Comm | 0.023139 | 0.023139 | 0.023139 | 0.0 | 3.20 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00085187 | 0.00085187 | 0.00085187 | 0.0 | 0.12 Other | | 0.06634 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 109 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 : 894886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894886 -389.16633 -389.16633 -290.99146 -38.041409 -114.09605 -720.83693 -389.16633 0 894900 -389.17381 -389.17381 30.871199 24.220726 22.326615 46.066256 -389.17381 0 895000 -389.17492 -389.17492 10.341299 -0.21373212 0.94933822 30.28829 -389.17492 0 895100 -389.17504 -389.17504 7.9115722 13.490303 13.189065 -2.9446513 -389.17504 0 895200 -389.17505 -389.17505 -0.82726921 2.2615332 2.8151384 -7.5584792 -389.17505 0 895300 -389.17506 -389.17506 -0.18067146 -0.43703703 0.25292156 -0.3578989 -389.17506 0 895400 -389.17506 -389.17506 0.40182635 -0.031039488 0.71685296 0.5196656 -389.17506 0 895500 -389.17506 -389.17506 0.045946912 0.39586909 0.16694411 -0.42497246 -389.17506 0 895600 -389.17506 -389.17506 0.014896369 0.16148538 -0.13653818 0.01974191 -389.17506 0 895700 -389.17506 -389.17506 -0.023262219 -0.028264415 -0.0238202 -0.01770204 -389.17506 0 895800 -389.17506 -389.17506 -4.6716558e-06 -3.7871324e-06 -5.3777415e-06 -4.8500935e-06 -389.17506 0 895900 -389.17506 -389.17506 4.5804835e-07 4.8946103e-07 4.6051291e-07 4.2417113e-07 -389.17506 0 895928 -389.17506 -389.17506 3.7476672e-07 1.2246518e-07 7.0298432e-07 2.9885068e-07 -389.17506 0 Loop time of 1.12151 on 1 procs for 1042 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 = -389.166325917 -389.175059065 -389.175059065 Force two-norm initial, final = 0.927652 9.42156e-10 Force max component initial, final = 0.868436 8.46581e-10 Final line search alpha, max atom move = 1 8.46581e-10 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79192 | 0.79192 | 0.79192 | 0.0 | 70.61 Neigh | 0.19353 | 0.19353 | 0.19353 | 0.0 | 17.26 Comm | 0.04055 | 0.04055 | 0.04055 | 0.0 | 3.62 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.10 Other | | 0.0942 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 410 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895928 -389.29062 -389.29062 -239.61825 -42.621767 -40.774785 -635.45819 -389.29062 0 896000 -389.29769 -389.29769 -73.766019 -78.491111 -79.177212 -63.629734 -389.29769 0 896100 -389.2978 -389.2978 -1.3293475 -0.34510156 -2.1607829 -1.4821579 -389.2978 0 896200 -389.2978 -389.2978 1.9036464 0.88643117 2.9718762 1.8526317 -389.2978 0 896300 -389.2978 -389.2978 0.84784256 0.77940405 0.91266455 0.85145908 -389.2978 0 896400 -389.2978 -389.2978 0.059784246 0.10138906 0.063522428 0.014441254 -389.2978 0 896500 -389.2978 -389.2978 0.13591323 0.065593085 0.095576272 0.24657034 -389.2978 0 896600 -389.2978 -389.2978 0.0049367608 0.0094929936 -0.005799593 0.011116882 -389.2978 0 896700 -389.2978 -389.2978 0.00053268781 -0.0012809489 0.00019730277 0.0026817096 -389.2978 0 896800 -389.2978 -389.2978 2.9036802e-06 3.0623053e-06 2.8637433e-06 2.7849921e-06 -389.2978 0 896900 -389.2978 -389.2978 2.1991044e-09 2.9757957e-08 1.859315e-09 -2.5019959e-08 -389.2978 0 897000 -389.2978 -389.2978 1.3884295e-09 2.6397386e-09 3.706018e-09 -2.180468e-09 -389.2978 0 897011 -389.2978 -389.2978 7.4342311e-10 4.3108493e-09 2.523744e-09 -4.604324e-09 -389.2978 0 Loop time of 1.01516 on 1 procs for 1083 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 = -389.290616289 -389.297804947 -389.297804947 Force two-norm initial, final = 0.82054 8.41468e-12 Force max component initial, final = 0.765202 5.5459e-12 Final line search alpha, max atom move = 1 5.5459e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83822 | 0.83822 | 0.83822 | 0.0 | 82.57 Neigh | 0.044171 | 0.044171 | 0.044171 | 0.0 | 4.35 Comm | 0.031876 | 0.031876 | 0.031876 | 0.0 | 3.14 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.11 Other | | 0.09949 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 94 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897011 -389.40345 -389.40345 -187.88476 -83.874154 28.052395 -507.83253 -389.40345 0 897100 -389.40849 -389.40849 -31.940242 -19.907006 -40.103982 -35.809738 -389.40849 0 897200 -389.4085 -389.4085 0.96947785 -0.23236139 1.7376058 1.4031892 -389.4085 0 897300 -389.4085 -389.4085 0.0038148536 0.11034671 -0.035633269 -0.063268877 -389.4085 0 897400 -389.4085 -389.4085 5.8476816e-05 -0.00046382314 0.0011375817 -0.00049832811 -389.4085 0 897500 -389.4085 -389.4085 2.2877261e-08 3.0098733e-07 -4.5680224e-07 2.244467e-07 -389.4085 0 897552 -389.4085 -389.4085 -1.075683e-08 -1.2943034e-08 -8.1189352e-09 -1.1208519e-08 -389.4085 0 Loop time of 0.508648 on 1 procs for 541 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 = -389.403448871 -389.408497588 -389.408497588 Force two-norm initial, final = 0.66995 2.4415e-11 Force max component initial, final = 0.611323 1.55755e-11 Final line search alpha, max atom move = 1 1.55755e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41001 | 0.41001 | 0.41001 | 0.0 | 80.61 Neigh | 0.034252 | 0.034252 | 0.034252 | 0.0 | 6.73 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 3.31 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.12 Other | | 0.04685 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897552 -389.49601 -389.49601 -173.57599 -156.47113 41.345758 -405.60259 -389.49601 0 897600 -389.49948 -389.49948 -46.020472 -51.4852 -38.871664 -47.704552 -389.49948 0 897700 -389.49952 -389.49952 -0.21237999 1.0071988 0.52349351 -2.1678323 -389.49952 0 897800 -389.49952 -389.49952 0.4591175 0.66103478 0.69094935 0.025368355 -389.49952 0 897900 -389.49952 -389.49952 0.16136967 0.34400467 0.49369655 -0.3535922 -389.49952 0 898000 -389.49952 -389.49952 0.012028172 -0.0047104052 0.039975528 0.00081939266 -389.49952 0 898100 -389.49952 -389.49952 2.0920281e-05 4.7354816e-05 9.0017516e-06 6.4042761e-06 -389.49952 0 898200 -389.49952 -389.49952 -4.2991875e-09 -2.6958578e-07 -3.8002595e-08 2.9469081e-07 -389.49952 0 898287 -389.49952 -389.49952 -2.129322e-08 7.5496294e-09 -2.2003354e-09 -6.9228954e-08 -389.49952 0 Loop time of 0.667027 on 1 procs for 735 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 = -389.496008851 -389.499524589 -389.499524589 Force two-norm initial, final = 0.56691 8.55851e-11 Force max component initial, final = 0.488157 8.33321e-11 Final line search alpha, max atom move = 1 8.33321e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53951 | 0.53951 | 0.53951 | 0.0 | 80.88 Neigh | 0.043471 | 0.043471 | 0.043471 | 0.0 | 6.52 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 3.16 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.06 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.12 Other | | 0.06179 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 98 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898287 -389.56464 -389.56464 -147.27586 -175.59153 32.43331 -298.66937 -389.56464 0 898300 -389.56651 -389.56651 -4.3666795 -24.76791 21.93127 -10.263398 -389.56651 0 898400 -389.56667 -389.56667 -0.94068635 -1.951164 -0.50270049 -0.3681946 -389.56667 0 898500 -389.56667 -389.56667 -0.14211621 0.47462879 -0.2950786 -0.60589883 -389.56667 0 898600 -389.56667 -389.56667 -0.11667936 -0.18165678 -0.12534908 -0.043032234 -389.56667 0 898700 -389.56667 -389.56667 -0.0050502481 -0.19654031 -0.14121676 0.32260633 -389.56667 0 898800 -389.56667 -389.56667 -0.0039560021 -0.0036703892 -0.0083141342 0.00011651727 -389.56667 0 898875 -389.56667 -389.56667 0.0027343278 0.0022206444 -0.0042668981 0.010249237 -389.56667 0 Loop time of 0.49865 on 1 procs for 588 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 = -389.564643767 -389.566673109 -389.566673109 Force two-norm initial, final = 0.447612 1.5228e-05 Force max component initial, final = 0.35939 1.2334e-05 Final line search alpha, max atom move = 1 1.2334e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41522 | 0.41522 | 0.41522 | 0.0 | 83.27 Neigh | 0.019853 | 0.019853 | 0.019853 | 0.0 | 3.98 Comm | 0.015703 | 0.015703 | 0.015703 | 0.0 | 3.15 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.12 Other | | 0.04717 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898875 -389.60757 -389.60757 -87.004131 -130.79419 28.042792 -158.26099 -389.60757 0 898900 -389.6082 -389.6082 -10.592561 -34.881824 5.0650459 -1.9609041 -389.6082 0 899000 -389.60823 -389.60823 8.3703868 8.463213 7.1949019 9.4530456 -389.60823 0 899100 -389.60824 -389.60824 0.19100686 0.46243352 0.2196166 -0.10902953 -389.60824 0 899200 -389.60824 -389.60824 -0.00089130138 0.12666391 0.013693984 -0.1430318 -389.60824 0 899300 -389.60824 -389.60824 -0.0008975029 -0.00084876422 -0.00081994934 -0.0010237951 -389.60824 0 899400 -389.60824 -389.60824 -2.5539519e-08 1.3442704e-06 -2.0595551e-06 6.3866605e-07 -389.60824 0 899500 -389.60824 -389.60824 5.3817761e-09 4.2211196e-09 3.122375e-09 8.8018336e-09 -389.60824 0 899538 -389.60824 -389.60824 7.1542198e-09 6.3556429e-09 7.8224229e-09 7.2845937e-09 -389.60824 0 Loop time of 0.631707 on 1 procs for 663 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 = -389.607573143 -389.608237007 -389.608237007 Force two-norm initial, final = 0.264435 1.59795e-11 Force max component initial, final = 0.190403 9.40874e-12 Final line search alpha, max atom move = 1 9.40874e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4937 | 0.4937 | 0.4937 | 0.0 | 78.15 Neigh | 0.057887 | 0.057887 | 0.057887 | 0.0 | 9.16 Comm | 0.021363 | 0.021363 | 0.021363 | 0.0 | 3.38 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.11 Other | | 0.05792 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 128 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 : 899538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899538 -389.62523 -389.62523 -30.342017 -74.414288 28.528834 -45.140597 -389.62523 0 899600 -389.62531 -389.62531 0.14433684 -0.42524399 -0.49980333 1.3580578 -389.62531 0 899700 -389.62531 -389.62531 0.050538898 0.050052849 0.050896379 0.050667465 -389.62531 0 899770 -389.62531 -389.62531 -0.00022255018 -0.00060759302 -0.0042883156 0.0042282581 -389.62531 0 Loop time of 0.186239 on 1 procs for 232 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 = -389.625234639 -389.625307537 -389.625307537 Force two-norm initial, final = 0.114026 7.36842e-06 Force max component initial, final = 0.0895178 5.15806e-06 Final line search alpha, max atom move = 1 5.15806e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15953 | 0.15953 | 0.15953 | 0.0 | 85.66 Neigh | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 1.16 Comm | 0.0056577 | 0.0056577 | 0.0056577 | 0.0 | 3.04 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.12 Other | | 0.01864 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899770 -389.61991 -389.61991 9.5743431 -27.124254 43.123777 12.723506 -389.61991 0 899800 -389.61992 -389.61992 -0.064832062 -0.02896918 0.23098359 -0.39651059 -389.61992 0 899900 -389.61992 -389.61992 -0.15164705 -0.18079119 -0.12550177 -0.14864818 -389.61992 0 900000 -389.61992 -389.61992 -0.011596504 -0.0063997698 -0.01543698 -0.012952762 -389.61992 0 900100 -389.61992 -389.61992 -0.0003600622 -0.00065826909 -7.7091927e-05 -0.00034482557 -389.61992 0 900200 -389.61992 -389.61992 4.5216705e-08 6.1377489e-07 6.1409179e-07 -1.0922166e-06 -389.61992 0 900300 -389.61992 -389.61992 1.4568799e-08 2.1364853e-08 1.9064588e-08 3.2769559e-09 -389.61992 0 900312 -389.61992 -389.61992 5.3557758e-10 -3.058468e-10 1.9392724e-09 -2.6692871e-11 -389.61992 0 Loop time of 0.46854 on 1 procs for 542 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 = -389.619910242 -389.6199192 -389.6199192 Force two-norm initial, final = 0.0638437 3.52752e-12 Force max component initial, final = 0.0518744 2.33267e-12 Final line search alpha, max atom move = 1 2.33267e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40586 | 0.40586 | 0.40586 | 0.0 | 86.62 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.21 Comm | 0.014018 | 0.014018 | 0.014018 | 0.0 | 2.99 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.03 Modify | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.12 Other | | 0.04703 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900312 -389.59564 -389.59564 9.0166046 -47.671275 59.751339 14.96975 -389.59564 0 900400 -389.59571 -389.59571 0.0015676677 -0.0041379608 0.0077392581 0.0011017058 -389.59571 0 900500 -389.59571 -389.59571 1.7822267e-05 -1.2334176e-05 1.6072792e-05 4.9728186e-05 -389.59571 0 900600 -389.59571 -389.59571 3.5734963e-07 3.027301e-06 6.1506003e-07 -2.5703121e-06 -389.59571 0 900700 -389.59571 -389.59571 2.37153e-08 3.3928926e-07 8.0101939e-09 -2.7615356e-07 -389.59571 0 900800 -389.59571 -389.59571 -2.0318843e-09 -1.5112687e-08 1.1126705e-09 7.904364e-09 -389.59571 0 900824 -389.59571 -389.59571 6.6288907e-10 4.7784969e-10 -2.128573e-09 3.6393905e-09 -389.59571 0 Loop time of 0.433092 on 1 procs for 512 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.595637711 -389.595705177 -389.595705177 Force two-norm initial, final = 0.0986617 5.24708e-12 Force max component initial, final = 0.0718768 4.37794e-12 Final line search alpha, max atom move = 1 4.37794e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37605 | 0.37605 | 0.37605 | 0.0 | 86.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012972 | 0.012972 | 0.012972 | 0.0 | 3.00 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12 Other | | 0.04344 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 900824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900824 -389.5594 -389.5594 -9.9488469 -91.50242 77.221549 -15.56567 -389.5594 0 900900 -389.55952 -389.55952 -0.37065854 -0.46389326 0.027576192 -0.67565854 -389.55952 0 901000 -389.55952 -389.55952 -0.1122852 -0.1600451 0.12920358 -0.30601408 -389.55952 0 901100 -389.55952 -389.55952 -0.0052124883 -0.03543468 0.042948854 -0.023151638 -389.55952 0 901200 -389.55952 -389.55952 0.0083659246 0.011116098 0.0066413634 0.0073403127 -389.55952 0 901300 -389.55952 -389.55952 0.00017473213 0.00015034379 0.00016489827 0.00020895432 -389.55952 0 901400 -389.55952 -389.55952 -8.1621182e-08 -6.6595712e-08 -4.4627289e-08 -1.3364055e-07 -389.55952 0 901446 -389.55952 -389.55952 2.0072172e-09 1.2952554e-09 3.1850925e-09 1.5413036e-09 -389.55952 0 Loop time of 0.536718 on 1 procs for 622 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 = -389.559398417 -389.559518917 -389.559518917 Force two-norm initial, final = 0.151354 5.27811e-12 Force max component initial, final = 0.110073 3.83096e-12 Final line search alpha, max atom move = 1 3.83096e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46545 | 0.46545 | 0.46545 | 0.0 | 86.72 Neigh | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.20 Comm | 0.01618 | 0.01618 | 0.01618 | 0.0 | 3.01 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.12 Other | | 0.05325 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901446 -389.51824 -389.51824 13.121768 -52.226446 98.833637 -7.2418877 -389.51824 0 901500 -389.51843 -389.51843 -0.45756301 -0.38148111 -1.1077864 0.11657844 -389.51843 0 901600 -389.51843 -389.51843 -0.0032588679 -0.015138769 -0.021362296 0.026724462 -389.51843 0 901700 -389.51843 -389.51843 0.0091167632 0.0040641022 0.0027288883 0.020557299 -389.51843 0 901701 -389.51843 -389.51843 -0.012476024 -0.016572491 -0.022423035 0.0015674531 -389.51843 0 Loop time of 0.213665 on 1 procs for 255 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 = -389.518242411 -389.518431839 -389.518431839 Force two-norm initial, final = 0.145448 3.55768e-05 Force max component initial, final = 0.118891 2.69706e-05 Final line search alpha, max atom move = 1 2.69706e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18272 | 0.18272 | 0.18272 | 0.0 | 85.52 Neigh | 0.0036681 | 0.0036681 | 0.0036681 | 0.0 | 1.72 Comm | 0.0064049 | 0.0064049 | 0.0064049 | 0.0 | 3.00 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.12 Other | | 0.02056 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901701 -389.47637 -389.47637 106.5722 103.26922 119.19778 97.249614 -389.47637 0 901800 -389.47673 -389.47673 -0.48774911 -5.0576075 -4.2259695 7.8203297 -389.47673 0 901900 -389.47673 -389.47673 0.14879596 -0.21064208 -0.15835914 0.8153891 -389.47673 0 902000 -389.47673 -389.47673 -0.020483262 -0.21082147 0.18419233 -0.034820653 -389.47673 0 902100 -389.47673 -389.47673 0.00017353234 -0.0079306046 0.0098433145 -0.0013921129 -389.47673 0 902167 -389.47673 -389.47673 -1.9965803e-05 6.246801e-05 -9.5714444e-05 -2.6650975e-05 -389.47673 0 Loop time of 0.402944 on 1 procs for 466 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 = -389.476365729 -389.476730712 -389.476730712 Force two-norm initial, final = 0.233332 3.57782e-07 Force max component initial, final = 0.14339 1.15153e-07 Final line search alpha, max atom move = 1 1.15153e-07 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33897 | 0.33897 | 0.33897 | 0.0 | 84.12 Neigh | 0.012099 | 0.012099 | 0.012099 | 0.0 | 3.00 Comm | 0.012242 | 0.012242 | 0.012242 | 0.0 | 3.04 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.11 Other | | 0.03909 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902167 -389.43667 -389.43667 249.97746 327.07783 114.52504 308.32953 -389.43667 0 902200 -389.43771 -389.43771 -45.325485 -47.411454 -45.998101 -42.566901 -389.43771 0 902300 -389.43778 -389.43778 0.16025798 0.27237135 0.29634094 -0.087938353 -389.43778 0 902400 -389.43778 -389.43778 0.40078739 0.11533986 0.72700857 0.36001375 -389.43778 0 902500 -389.43778 -389.43778 0.1928773 0.01811082 0.10208179 0.45843928 -389.43778 0 902600 -389.43778 -389.43778 0.015462344 0.036469622 0.0049360422 0.0049813677 -389.43778 0 902700 -389.43778 -389.43778 5.5145505e-05 5.3391151e-05 6.8060979e-05 4.3984386e-05 -389.43778 0 902707 -389.43778 -389.43778 -0.00037913551 -0.00049869486 -0.00033619018 -0.00030252147 -389.43778 0 Loop time of 0.493415 on 1 procs for 540 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 = -389.436668467 -389.437778927 -389.437778927 Force two-norm initial, final = 0.566274 8.13396e-07 Force max component initial, final = 0.393516 6.00005e-07 Final line search alpha, max atom move = 1 6.00005e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40786 | 0.40786 | 0.40786 | 0.0 | 82.66 Neigh | 0.021189 | 0.021189 | 0.021189 | 0.0 | 4.29 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 3.23 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.11 Other | | 0.04775 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902707 -389.40194 -389.40194 293.85586 354.73784 85.46691 441.36283 -389.40194 0 902800 -389.4035 -389.4035 -7.6886957 -5.7582722 -9.8347771 -7.4730379 -389.4035 0 902900 -389.40351 -389.40351 0.43588224 -0.12221118 0.20739373 1.2224642 -389.40351 0 903000 -389.40351 -389.40351 0.046601327 0.22847422 0.14617194 -0.23484218 -389.40351 0 903100 -389.40351 -389.40351 -0.0010426743 -0.007960059 -0.0017666261 0.0065986623 -389.40351 0 903200 -389.40351 -389.40351 -0.00058492901 -0.00059636117 -0.00055782559 -0.00060060028 -389.40351 0 903300 -389.40351 -389.40351 -4.2749059e-07 -2.113782e-06 -6.0403398e-07 1.4353442e-06 -389.40351 0 903400 -389.40351 -389.40351 -1.5654304e-07 -1.2317107e-07 -1.5108314e-07 -1.9537492e-07 -389.40351 0 903487 -389.40351 -389.40351 1.005603e-10 4.1378373e-09 -1.2817589e-10 -3.7079805e-09 -389.40351 0 Loop time of 0.688418 on 1 procs for 780 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 = -389.40194374 -389.403508328 -389.403508328 Force two-norm initial, final = 0.695419 1.00065e-11 Force max component initial, final = 0.531186 4.98038e-12 Final line search alpha, max atom move = 1 4.98038e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57042 | 0.57042 | 0.57042 | 0.0 | 82.86 Neigh | 0.030472 | 0.030472 | 0.030472 | 0.0 | 4.43 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 3.13 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.12 Other | | 0.06501 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 903487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903487 -389.37457 -389.37457 272.05911 261.96963 52.128367 502.07933 -389.37457 0 903500 -389.37568 -389.37568 -1.6534282 -63.324783 -33.503739 91.868237 -389.37568 0 903600 -389.37625 -389.37625 0.9186197 1.2129744 1.3038358 0.23904896 -389.37625 0 903700 -389.37625 -389.37625 -0.086589515 0.10373759 0.038279223 -0.40178536 -389.37625 0 903800 -389.37625 -389.37625 0.26431266 0.27710697 0.27551418 0.24031684 -389.37625 0 903900 -389.37625 -389.37625 -0.10390664 -0.10183027 -0.075401223 -0.13448843 -389.37625 0 904000 -389.37625 -389.37625 -0.015348228 -0.020340677 -0.016645802 -0.0090582052 -389.37625 0 904100 -389.37625 -389.37625 -0.00017632377 0.00044054237 -0.0015932406 0.00062372695 -389.37625 0 904200 -389.37625 -389.37625 2.203569e-06 3.8278178e-07 1.1578529e-06 5.0700722e-06 -389.37625 0 904274 -389.37625 -389.37625 -4.1397623e-08 -5.71356e-08 -2.0247734e-08 -4.6809536e-08 -389.37625 0 Loop time of 0.70078 on 1 procs for 787 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 = -389.374573777 -389.376254257 -389.376254257 Force two-norm initial, final = 0.689322 1.9991e-10 Force max component initial, final = 0.604493 6.88044e-11 Final line search alpha, max atom move = 1 6.88044e-11 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58155 | 0.58155 | 0.58155 | 0.0 | 82.99 Neigh | 0.029064 | 0.029064 | 0.029064 | 0.0 | 4.15 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 3.12 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.11 Other | | 0.06729 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 70 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904274 -389.35547 -389.35547 194.65874 107.44371 17.9806 458.55191 -389.35547 0 904300 -389.35646 -389.35646 18.29023 -12.925218 81.950678 -14.154769 -389.35646 0 904400 -389.35667 -389.35667 -2.1343442 -2.1014327 -2.2002562 -2.1013438 -389.35667 0 904500 -389.35667 -389.35667 1.051231 1.4455386 1.1816436 0.52651069 -389.35667 0 904600 -389.35667 -389.35667 0.043649776 0.1671244 -0.42772075 0.39154568 -389.35667 0 904700 -389.35667 -389.35667 0.00096936767 0.00088286248 0.0014929324 0.00053230818 -389.35667 0 904757 -389.35667 -389.35667 -1.9036128e-05 0.0023801986 4.1914003e-05 -0.002479221 -389.35667 0 Loop time of 0.433847 on 1 procs for 483 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 = -389.355467811 -389.356673034 -389.356673034 Force two-norm initial, final = 0.570453 4.17802e-06 Force max component initial, final = 0.552291 2.98525e-06 Final line search alpha, max atom move = 1 2.98525e-06 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34249 | 0.34249 | 0.34249 | 0.0 | 78.94 Neigh | 0.035823 | 0.035823 | 0.035823 | 0.0 | 8.26 Comm | 0.014935 | 0.014935 | 0.014935 | 0.0 | 3.44 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.12 Other | | 0.04 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904757 -389.34249 -389.34249 101.39267 -66.513214 -18.32645 389.01769 -389.34249 0 904800 -389.34328 -389.34328 1.1973338 10.93632 10.708569 -18.052887 -389.34328 0 904900 -389.34333 -389.34333 -0.2172122 0.71896939 -0.324397 -1.046209 -389.34333 0 905000 -389.34333 -389.34333 0.059063153 0.3281891 -0.36059296 0.20959332 -389.34333 0 905100 -389.34333 -389.34333 0.4730987 0.37769238 0.52869661 0.51290711 -389.34333 0 905200 -389.34333 -389.34333 -0.00070148149 0.012943986 0.0032050404 -0.018253471 -389.34333 0 905300 -389.34333 -389.34333 -3.748165e-06 3.2001615e-05 -4.8581256e-06 -3.8387984e-05 -389.34333 0 905400 -389.34333 -389.34333 -4.0236659e-07 -3.9794109e-07 -3.2292334e-07 -4.8623534e-07 -389.34333 0 905500 -389.34333 -389.34333 -2.8705346e-08 -3.6711534e-08 -1.9321915e-08 -3.0082588e-08 -389.34333 0 905600 -389.34333 -389.34333 -1.4332286e-09 -2.1985154e-09 -6.7560447e-10 -1.4255659e-09 -389.34333 0 905608 -389.34333 -389.34333 -1.6481615e-09 -4.161514e-09 6.844499e-10 -1.4674204e-09 -389.34333 0 Loop time of 0.751792 on 1 procs for 851 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 = -389.342492132 -389.343330475 -389.343330475 Force two-norm initial, final = 0.477985 5.87377e-12 Force max component initial, final = 0.468668 5.01544e-12 Final line search alpha, max atom move = 1 5.01544e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62424 | 0.62424 | 0.62424 | 0.0 | 83.03 Neigh | 0.029362 | 0.029362 | 0.029362 | 0.0 | 3.91 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 3.31 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.13 Other | | 0.07215 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905608 -389.33401 -389.33401 8.5520219 -220.25628 -55.536356 301.4487 -389.33401 0 905700 -389.33458 -389.33458 3.2378673 3.0538097 -5.3369294 11.996722 -389.33458 0 905800 -389.33459 -389.33459 0.19286118 0.194065 0.1918455 0.19267306 -389.33459 0 905900 -389.33459 -389.33459 0.015186248 0.020923085 0.0098941293 0.01474153 -389.33459 0 906000 -389.33459 -389.33459 4.1459422e-07 -6.8627069e-06 -5.8005403e-07 8.6865436e-06 -389.33459 0 906100 -389.33459 -389.33459 4.203379e-07 4.6752251e-07 4.0215068e-07 3.9134053e-07 -389.33459 0 906124 -389.33459 -389.33459 7.9024398e-09 1.1650848e-08 1.7362738e-08 -5.3062656e-09 -389.33459 0 Loop time of 0.466253 on 1 procs for 516 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 = -389.334009184 -389.334586719 -389.334586719 Force two-norm initial, final = 0.456723 2.63375e-11 Force max component initial, final = 0.363225 2.0924e-11 Final line search alpha, max atom move = 1 2.0924e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37432 | 0.37432 | 0.37432 | 0.0 | 80.28 Neigh | 0.031631 | 0.031631 | 0.031631 | 0.0 | 6.78 Comm | 0.015879 | 0.015879 | 0.015879 | 0.0 | 3.41 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.12 Other | | 0.04377 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906124 -389.33044 -389.33044 -35.979568 -230.36176 -77.365675 199.78874 -389.33044 0 906200 -389.33078 -389.33078 -7.1936867 -8.9717556 -8.5935744 -4.0157302 -389.33078 0 906300 -389.33078 -389.33078 -0.38575548 -0.53172783 0.5000567 -1.1255953 -389.33078 0 906400 -389.33078 -389.33078 1.1515886 1.1591586 0.91805377 1.3775534 -389.33078 0 906500 -389.33078 -389.33078 0.33590278 1.5727017 -0.37541164 -0.18958168 -389.33078 0 906600 -389.33078 -389.33078 0.038949307 0.03765774 0.042454354 0.036735827 -389.33078 0 906700 -389.33078 -389.33078 -0.00023835558 -0.00069172374 -0.0001463691 0.0001230261 -389.33078 0 906727 -389.33078 -389.33078 -0.00010424739 -4.2503771e-05 -0.00016581397 -0.00010442443 -389.33078 0 Loop time of 0.527798 on 1 procs for 603 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 = -389.330441619 -389.330781773 -389.330781773 Force two-norm initial, final = 0.381636 2.41737e-07 Force max component initial, final = 0.277581 1.99814e-07 Final line search alpha, max atom move = 1 1.99814e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44419 | 0.44419 | 0.44419 | 0.0 | 84.16 Neigh | 0.013116 | 0.013116 | 0.013116 | 0.0 | 2.49 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 3.21 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.12 Other | | 0.0528 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 906727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906727 -389.3336 -389.3336 -64.444279 -173.95245 -73.350757 53.970371 -389.3336 0 906800 -389.33388 -389.33388 -0.12819853 -0.27812307 0.13693877 -0.2434113 -389.33388 0 906900 -389.33388 -389.33388 -0.031450481 -0.066843521 -0.078056998 0.050549077 -389.33388 0 907000 -389.33388 -389.33388 -0.070339368 -0.024885676 0.034663055 -0.22079548 -389.33388 0 907100 -389.33388 -389.33388 -0.004832414 0.043818223 -0.049261757 -0.009053708 -389.33388 0 907153 -389.33388 -389.33388 -0.00019091522 0.0099562463 -0.010002114 -0.00052687812 -389.33388 0 Loop time of 0.378731 on 1 procs for 426 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 = -389.333600926 -389.333879669 -389.333879669 Force two-norm initial, final = 0.243987 1.72385e-05 Force max component initial, final = 0.209605 1.2051e-05 Final line search alpha, max atom move = 1 1.2051e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32048 | 0.32048 | 0.32048 | 0.0 | 84.62 Neigh | 0.0073564 | 0.0073564 | 0.0073564 | 0.0 | 1.94 Comm | 0.012394 | 0.012394 | 0.012394 | 0.0 | 3.27 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.12 Other | | 0.03797 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 907153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907153 -389.34377 -389.34377 -75.299687 -116.05394 -70.471697 -39.373419 -389.34377 0 907200 -389.3441 -389.3441 0.72885154 -1.2545385 -1.9288274 5.3699206 -389.3441 0 907300 -389.34411 -389.34411 -3.9083516 -4.3474341 -3.9515996 -3.4260212 -389.34411 0 907400 -389.34411 -389.34411 0.0674023 -0.22727891 -0.3511963 0.78068211 -389.34411 0 907500 -389.34411 -389.34411 0.58001285 0.58859135 0.56708851 0.58435869 -389.34411 0 907600 -389.34411 -389.34411 2.0688166e-05 0.00031334675 -0.00078685256 0.00053557031 -389.34411 0 907700 -389.34411 -389.34411 -5.6958951e-07 4.1453921e-06 -1.0222996e-05 4.3688356e-06 -389.34411 0 907800 -389.34411 -389.34411 -5.8303311e-08 -8.0223735e-07 7.5211994e-07 -1.2479252e-07 -389.34411 0 907900 -389.34411 -389.34411 -1.4757852e-09 -2.1680013e-09 -1.606366e-09 -6.5298832e-10 -389.34411 0 907978 -389.34411 -389.34411 1.9506661e-10 5.8932529e-09 -1.0182249e-09 -4.2898281e-09 -389.34411 0 Loop time of 0.738623 on 1 procs for 825 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 = -389.343765363 -389.344113021 -389.344113021 Force two-norm initial, final = 0.181114 8.9218e-12 Force max component initial, final = 0.139825 7.10018e-12 Final line search alpha, max atom move = 1 7.10018e-12 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62963 | 0.62963 | 0.62963 | 0.0 | 85.24 Neigh | 0.0094187 | 0.0094187 | 0.0094187 | 0.0 | 1.28 Comm | 0.023568 | 0.023568 | 0.023568 | 0.0 | 3.19 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.03 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.12 Other | | 0.07495 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 907978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907978 -389.35774 -389.35774 -92.067612 -115.13483 -66.206927 -94.861077 -389.35774 0 908000 -389.35806 -389.35806 -24.136555 -12.554656 -10.368683 -49.486326 -389.35806 0 908100 -389.35813 -389.35813 -5.7221828 -6.469286 -0.30884706 -10.388415 -389.35813 0 908200 -389.35813 -389.35813 3.1456504 3.7137952 3.601999 2.1211571 -389.35813 0 908300 -389.35813 -389.35813 -0.18203835 -0.72180898 -0.3120118 0.48770573 -389.35813 0 908400 -389.35813 -389.35813 0.055537876 0.05253873 0.05501656 0.059058338 -389.35813 0 908500 -389.35813 -389.35813 4.2549978e-05 3.4201571e-05 0.00014890935 -5.5460983e-05 -389.35813 0 908600 -389.35813 -389.35813 -5.734947e-07 6.2889111e-06 -8.9057136e-07 -7.1188238e-06 -389.35813 0 908700 -389.35813 -389.35813 -1.3668457e-07 2.9404274e-08 -5.0560332e-07 6.6145326e-08 -389.35813 0 908800 -389.35813 -389.35813 -8.5596404e-08 -4.5672081e-08 -9.4187654e-08 -1.1692948e-07 -389.35813 0 908876 -389.35813 -389.35813 -4.2906943e-09 -7.3019706e-09 -4.9749688e-09 -5.9514357e-10 -389.35813 0 Loop time of 0.825991 on 1 procs for 898 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 = -389.357737606 -389.358134029 -389.358134029 Force two-norm initial, final = 0.205103 1.49121e-11 Force max component initial, final = 0.138697 8.79541e-12 Final line search alpha, max atom move = 1 8.79541e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68203 | 0.68203 | 0.68203 | 0.0 | 82.57 Neigh | 0.033634 | 0.033634 | 0.033634 | 0.0 | 4.07 Comm | 0.028635 | 0.028635 | 0.028635 | 0.0 | 3.47 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.11 Other | | 0.08058 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908876 -389.36853 -389.36853 -70.219308 -73.765358 -52.558096 -84.334469 -389.36853 0 908900 -389.3687 -389.3687 -15.334465 -24.559848 -11.669078 -9.7744699 -389.3687 0 909000 -389.36874 -389.36874 9.3942009 6.7202363 8.4950705 12.967296 -389.36874 0 909100 -389.36874 -389.36874 0.23608009 0.37759064 0.56531842 -0.23466878 -389.36874 0 909200 -389.36874 -389.36874 -0.0090056867 0.071632051 0.30038574 -0.39903485 -389.36874 0 909300 -389.36874 -389.36874 0.15516629 0.14152128 0.19800672 0.12597087 -389.36874 0 909400 -389.36874 -389.36874 -0.0097969386 -0.010074618 -0.010387188 -0.0089290099 -389.36874 0 909500 -389.36874 -389.36874 0.00016696451 0.00015312029 0.00014089886 0.00020687436 -389.36874 0 909600 -389.36874 -389.36874 -1.1490495e-06 -1.092877e-06 -2.5599681e-06 2.0569662e-07 -389.36874 0 909700 -389.36874 -389.36874 -7.2486642e-08 -7.8913679e-08 -1.6532229e-08 -1.2201402e-07 -389.36874 0 909739 -389.36874 -389.36874 2.4582045e-09 4.7399637e-10 1.6652354e-09 5.2353816e-09 -389.36874 0 Loop time of 0.75309 on 1 procs for 863 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 = -389.368528551 -389.368739585 -389.368739585 Force two-norm initial, final = 0.154415 7.91741e-12 Force max component initial, final = 0.101574 6.30554e-12 Final line search alpha, max atom move = 1 6.30554e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61046 | 0.61046 | 0.61046 | 0.0 | 81.06 Neigh | 0.044121 | 0.044121 | 0.044121 | 0.0 | 5.86 Comm | 0.025799 | 0.025799 | 0.025799 | 0.0 | 3.43 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.12 Other | | 0.07166 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 96 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 : 909739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909739 -389.36962 -389.36962 -5.2518804 23.911803 -32.939883 -6.7275609 -389.36962 0 909800 -389.36963 -389.36963 0.00023755019 -0.01864718 0.0013832333 0.017976597 -389.36963 0 909900 -389.36963 -389.36963 0.020201508 0.027193336 0.050520803 -0.017109615 -389.36963 0 910000 -389.36963 -389.36963 -0.00077160208 -0.00081008531 -0.0010069398 -0.00049778111 -389.36963 0 910100 -389.36963 -389.36963 1.8728412e-06 0.00081720911 0.00056831368 -0.0013799043 -389.36963 0 910200 -389.36963 -389.36963 -3.4492545e-07 -3.8354257e-07 -3.1181827e-07 -3.394155e-07 -389.36963 0 910300 -389.36963 -389.36963 5.2073744e-09 -5.3569964e-09 1.5559738e-08 5.419382e-09 -389.36963 0 910380 -389.36963 -389.36963 1.4551877e-08 1.8775317e-08 1.2856948e-08 1.2023365e-08 -389.36963 0 Loop time of 0.52495 on 1 procs for 641 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 = -389.369622787 -389.369625679 -389.369625679 Force two-norm initial, final = 0.0497768 4.24114e-11 Force max component initial, final = 0.039668 2.26089e-11 Final line search alpha, max atom move = 1 2.26089e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45524 | 0.45524 | 0.45524 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015736 | 0.015736 | 0.015736 | 0.0 | 3.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.12 Other | | 0.05319 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 910380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910380 -389.35722 -389.35722 64.397722 114.54978 -7.2919513 85.935339 -389.35722 0 910400 -389.35739 -389.35739 21.047948 27.060551 24.504706 11.578588 -389.35739 0 910500 -389.35743 -389.35743 -0.43125252 -0.26745812 -0.2253652 -0.80093422 -389.35743 0 910600 -389.35743 -389.35743 -0.77667566 -0.98233828 -1.4216729 0.073984238 -389.35743 0 910700 -389.35743 -389.35743 -0.45835584 -0.39912421 0.10244761 -1.0783909 -389.35743 0 910800 -389.35743 -389.35743 0.010229225 0.012722227 0.0065748858 0.011390562 -389.35743 0 910900 -389.35743 -389.35743 0.0010497924 0.00098225115 0.0016915683 0.00047555779 -389.35743 0 911000 -389.35743 -389.35743 3.1712191e-07 1.5358695e-06 8.4262551e-07 -1.4271293e-06 -389.35743 0 911100 -389.35743 -389.35743 3.2772214e-07 3.190237e-07 3.3153733e-07 3.3260539e-07 -389.35743 0 911200 -389.35743 -389.35743 -1.0557808e-09 -3.7173293e-09 1.0271948e-08 -9.7219616e-09 -389.35743 0 911300 -389.35743 -389.35743 -3.8809421e-08 -1.069809e-08 -4.7719623e-08 -5.8010552e-08 -389.35743 0 911383 -389.35743 -389.35743 3.2440847e-10 5.5607654e-10 2.7005457e-10 1.470943e-10 -389.35743 0 Loop time of 0.819812 on 1 procs for 1003 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 = -389.357222585 -389.35743282 -389.35743282 Force two-norm initial, final = 0.177135 1.20732e-12 Force max component initial, final = 0.137946 6.69678e-13 Final line search alpha, max atom move = 1 6.69678e-13 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6915 | 0.6915 | 0.6915 | 0.0 | 84.35 Neigh | 0.018824 | 0.018824 | 0.018824 | 0.0 | 2.30 Comm | 0.025849 | 0.025849 | 0.025849 | 0.0 | 3.15 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.03 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.12 Other | | 0.08241 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911383 -389.33004 -389.33004 122.61772 179.76953 21.241083 166.84255 -389.33004 0 911400 -389.33079 -389.33079 -7.0056164 0.58091196 -12.043721 -9.5540406 -389.33079 0 911500 -389.3309 -389.3309 0.71772084 3.3590041 -0.43364157 -0.77219998 -389.3309 0 911600 -389.3309 -389.3309 -0.41421756 -0.30327112 -0.4936159 -0.44576567 -389.3309 0 911700 -389.3309 -389.3309 0.0072944894 0.011923704 0.048056157 -0.038096393 -389.3309 0 911762 -389.3309 -389.3309 0.0072068584 0.0045779283 0.004681061 0.012361586 -389.3309 0 Loop time of 0.330887 on 1 procs for 379 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 = -389.330042519 -389.330901038 -389.330901038 Force two-norm initial, final = 0.307734 1.69295e-05 Force max component initial, final = 0.216514 1.48882e-05 Final line search alpha, max atom move = 1 1.48882e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27651 | 0.27651 | 0.27651 | 0.0 | 83.57 Neigh | 0.010214 | 0.010214 | 0.010214 | 0.0 | 3.09 Comm | 0.01094 | 0.01094 | 0.01094 | 0.0 | 3.31 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.12 Other | | 0.03276 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 911762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911762 -389.28849 -389.28849 161.4476 206.46393 40.972244 236.90664 -389.28849 0 911800 -389.29024 -389.29024 -0.45774842 -1.3874756 -0.0031191993 0.01734954 -389.29024 0 911900 -389.29031 -389.29031 1.4668491 1.4593435 1.3074453 1.6337585 -389.29031 0 912000 -389.29031 -389.29031 -0.016413219 -0.0086202887 -0.24659482 0.20597545 -389.29031 0 912100 -389.29031 -389.29031 -0.0014846095 -0.0017074819 -0.0022012582 -0.00054508853 -389.29031 0 912200 -389.29031 -389.29031 1.3166376e-07 -1.932135e-06 1.5306473e-05 -1.2979347e-05 -389.29031 0 912300 -389.29031 -389.29031 1.4311902e-08 2.1136923e-07 -3.1613702e-07 1.477035e-07 -389.29031 0 912400 -389.29031 -389.29031 -9.9576607e-09 -6.6938054e-09 -4.4701116e-09 -1.8709065e-08 -389.29031 0 912500 -389.29031 -389.29031 2.969197e-09 5.5492608e-09 3.7251602e-09 -3.6682996e-10 -389.29031 0 912565 -389.29031 -389.29031 -2.2472019e-09 -2.6789787e-09 -3.4986507e-09 -5.6397641e-10 -389.29031 0 Loop time of 0.685322 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 = -389.288489593 -389.290310467 -389.290310467 Force two-norm initial, final = 0.403928 6.34477e-12 Force max component initial, final = 0.285403 4.21637e-12 Final line search alpha, max atom move = 1 4.21637e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57603 | 0.57603 | 0.57603 | 0.0 | 84.05 Neigh | 0.018353 | 0.018353 | 0.018353 | 0.0 | 2.68 Comm | 0.022003 | 0.022003 | 0.022003 | 0.0 | 3.21 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.12 Other | | 0.06794 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 912565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912565 -389.23215 -389.23215 155.97452 162.12947 43.82508 261.969 -389.23215 0 912600 -389.23492 -389.23492 3.4081516 4.1510827 3.7544008 2.3189712 -389.23492 0 912700 -389.235 -389.235 0.1845583 0.70218468 0.53637692 -0.68488669 -389.235 0 912800 -389.235 -389.235 -0.018414896 -0.060590195 0.066379348 -0.06103384 -389.235 0 912900 -389.235 -389.235 -0.02636995 -0.038996529 -0.0059995924 -0.034113729 -389.235 0 913000 -389.235 -389.235 0.002015368 0.0019607977 0.0034031709 0.00068213546 -389.235 0 913100 -389.235 -389.235 0.00011465696 0.00017959302 0.00014044706 2.3930791e-05 -389.235 0 913200 -389.235 -389.235 8.2602209e-08 -1.0141443e-06 4.4207447e-07 8.1987642e-07 -389.235 0 913257 -389.235 -389.235 -5.0379448e-09 -3.6320625e-08 -5.5414792e-09 2.674827e-08 -389.235 0 Loop time of 0.63497 on 1 procs for 692 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 = -389.232154663 -389.23500291 -389.23500291 Force two-norm initial, final = 0.415989 1.40462e-10 Force max component initial, final = 0.315694 4.37832e-11 Final line search alpha, max atom move = 1 4.37832e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52324 | 0.52324 | 0.52324 | 0.0 | 82.40 Neigh | 0.026882 | 0.026882 | 0.026882 | 0.0 | 4.23 Comm | 0.021151 | 0.021151 | 0.021151 | 0.0 | 3.33 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.13 Other | | 0.06271 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913257 -389.16111 -389.16111 118.48107 56.816478 58.583713 240.04301 -389.16111 0 913300 -389.16476 -389.16476 -1.8849232 10.738777 -16.520693 0.12714635 -389.16476 0 913400 -389.1648 -389.1648 -0.10072483 -0.18662988 -0.15841181 0.042867199 -389.1648 0 913500 -389.1648 -389.1648 -0.11587038 0.1074026 -0.060992279 -0.39402145 -389.1648 0 913600 -389.1648 -389.1648 -0.1810817 -0.032271399 -0.20098882 -0.30998487 -389.1648 0 913700 -389.1648 -389.1648 0.13848461 0.17752245 0.080282157 0.15764924 -389.1648 0 913800 -389.1648 -389.1648 0.0037561079 0.0031310339 0.00081608522 0.0073212048 -389.1648 0 913900 -389.1648 -389.1648 0.00019729633 -0.0035270783 0.0068902444 -0.0027712772 -389.1648 0 914000 -389.1648 -389.1648 4.7105639e-07 1.5537092e-05 -1.133678e-05 -2.7871431e-06 -389.1648 0 914100 -389.1648 -389.1648 -1.2969744e-08 1.5216337e-08 -7.1519483e-08 1.7393915e-08 -389.1648 0 914162 -389.1648 -389.1648 6.3893075e-10 8.4728557e-10 -3.4732753e-09 4.542782e-09 -389.1648 0 Loop time of 0.776147 on 1 procs for 905 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 = -389.16110839 -389.164797635 -389.164797635 Force two-norm initial, final = 0.373735 8.17816e-12 Force max component initial, final = 0.289353 5.47593e-12 Final line search alpha, max atom move = 1 5.47593e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65094 | 0.65094 | 0.65094 | 0.0 | 83.87 Neigh | 0.023978 | 0.023978 | 0.023978 | 0.0 | 3.09 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 3.15 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.12 Other | | 0.0757 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914162 -389.07801 -389.07801 107.42372 -26.205316 92.150524 256.32596 -389.07801 0 914200 -389.08227 -389.08227 -31.609596 -36.776237 -33.528322 -24.524228 -389.08227 0 914300 -389.08233 -389.08233 1.5340381 2.0848616 1.8797542 0.63749855 -389.08233 0 914400 -389.08233 -389.08233 0.28490749 0.69102627 0.24601078 -0.082314576 -389.08233 0 914500 -389.08233 -389.08233 0.35012844 0.84466508 0.25633269 -0.050612429 -389.08233 0 914600 -389.08233 -389.08233 -0.054568853 -0.057053043 -0.054847256 -0.051806261 -389.08233 0 914700 -389.08233 -389.08233 -0.0036313057 -0.0050911536 -0.0088743631 0.0030715996 -389.08233 0 914741 -389.08233 -389.08233 -0.00069750368 -0.00034197406 -0.00055219867 -0.0011983383 -389.08233 0 Loop time of 0.525534 on 1 procs for 579 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 = -389.078005603 -389.082332854 -389.082332854 Force two-norm initial, final = 0.406766 2.0919e-06 Force max component initial, final = 0.309054 1.44481e-06 Final line search alpha, max atom move = 1 1.44481e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42326 | 0.42326 | 0.42326 | 0.0 | 80.54 Neigh | 0.034677 | 0.034677 | 0.034677 | 0.0 | 6.60 Comm | 0.017042 | 0.017042 | 0.017042 | 0.0 | 3.24 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.12 Other | | 0.04982 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 76 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914741 -388.98646 -388.98646 149.46772 -21.074727 124.76174 344.71615 -388.98646 0 914800 -388.99134 -388.99134 19.668378 24.994012 -6.4970307 40.508154 -388.99134 0 914900 -388.99136 -388.99136 2.3514089 2.5643335 1.0379151 3.4519782 -388.99136 0 915000 -388.99136 -388.99136 2.3198864 3.3055701 4.5657302 -0.91164129 -388.99136 0 915100 -388.99137 -388.99137 1.3397806 0.89173016 1.6084611 1.5191506 -388.99137 0 915200 -388.99137 -388.99137 0.012722104 -0.15624149 -0.0083713711 0.20277918 -388.99137 0 915300 -388.99137 -388.99137 0.0086868265 0.0069780788 0.0045177036 0.014564697 -388.99137 0 915400 -388.99137 -388.99137 -1.8008039e-05 -0.00011573051 -1.1191404e-05 7.2897798e-05 -388.99137 0 915500 -388.99137 -388.99137 1.7330645e-06 8.3963387e-06 -3.1510187e-06 -4.6126591e-08 -388.99137 0 915600 -388.99137 -388.99137 -4.9226497e-08 -4.2063426e-08 -3.8551307e-08 -6.7064758e-08 -388.99137 0 915618 -388.99137 -388.99137 7.4607573e-09 6.5615118e-09 8.6804671e-09 7.1402929e-09 -388.99137 0 Loop time of 0.753253 on 1 procs for 877 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 = -388.98645724 -388.991373637 -388.991373637 Force two-norm initial, final = 0.506572 1.70407e-11 Force max component initial, final = 0.415721 1.04692e-11 Final line search alpha, max atom move = 1 1.04692e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62539 | 0.62539 | 0.62539 | 0.0 | 83.03 Neigh | 0.027767 | 0.027767 | 0.027767 | 0.0 | 3.69 Comm | 0.024149 | 0.024149 | 0.024149 | 0.0 | 3.21 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.12 Other | | 0.07483 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915618 -388.89347 -388.89347 228.50121 51.442894 153.10189 480.95885 -388.89347 0 915700 -388.89942 -388.89942 7.8922159 10.787852 8.5193187 4.3694768 -388.89942 0 915800 -388.89944 -388.89944 0.22867459 0.46092244 -0.83994219 1.0650435 -388.89944 0 915900 -388.89944 -388.89944 0.43438787 0.74151298 0.04910271 0.51254792 -388.89944 0 916000 -388.89944 -388.89944 -0.25068684 -0.32500885 -0.11569122 -0.31136046 -388.89944 0 916100 -388.89944 -388.89944 -0.0057802935 -0.00374119 -0.018505186 0.0049054958 -388.89944 0 916200 -388.89944 -388.89944 -0.04629497 -0.045496662 0.0037303753 -0.097118624 -388.89944 0 916252 -388.89944 -388.89944 -0.0010892726 0.0034148794 0.0053927131 -0.01207541 -388.89944 0 Loop time of 0.547007 on 1 procs for 634 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 = -388.893473987 -388.899436786 -388.899436786 Force two-norm initial, final = 0.661854 2.30968e-05 Force max component initial, final = 0.580215 1.4567e-05 Final line search alpha, max atom move = 1 1.4567e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44957 | 0.44957 | 0.44957 | 0.0 | 82.19 Neigh | 0.025852 | 0.025852 | 0.025852 | 0.0 | 4.73 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 3.24 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.11 Other | | 0.05313 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916252 -388.80732 -388.80732 257.02677 92.451988 154.02961 524.5987 -388.80732 0 916300 -388.81304 -388.81304 4.9969854 4.5548209 27.796743 -17.360607 -388.81304 0 916400 -388.81333 -388.81333 -0.20219421 -0.082521011 -0.37459796 -0.14946366 -388.81333 0 916500 -388.81333 -388.81333 -0.44975683 -0.47441002 -1.134158 0.2592975 -388.81333 0 916600 -388.81333 -388.81333 -0.33457598 0.12795084 -0.6806716 -0.45100719 -388.81333 0 916700 -388.81333 -388.81333 -4.9552796e-05 -0.00068809017 -5.0030008e-05 0.00058946179 -388.81333 0 916800 -388.81333 -388.81333 1.3539305e-05 -9.1817605e-05 -5.0067224e-05 0.00018250274 -388.81333 0 916885 -388.81333 -388.81333 -1.4574453e-06 1.3201149e-06 -5.4110347e-06 -2.8141618e-07 -388.81333 0 Loop time of 0.592327 on 1 procs for 633 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 = -388.807320002 -388.813326418 -388.813326418 Force two-norm initial, final = 0.711315 9.53206e-09 Force max component initial, final = 0.63317 6.53386e-09 Final line search alpha, max atom move = 1 6.53386e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47962 | 0.47962 | 0.47962 | 0.0 | 80.97 Neigh | 0.035532 | 0.035532 | 0.035532 | 0.0 | 6.00 Comm | 0.019095 | 0.019095 | 0.019095 | 0.0 | 3.22 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.13 Other | | 0.05721 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 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 : 916885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916885 -388.81484 -388.81484 -45.89489 -9.3543453 -45.041367 -83.288959 -388.81484 0 916900 -388.8149 -388.8149 -2.7480911 -22.67716 20.609695 -6.1768081 -388.8149 0 917000 -388.81492 -388.81492 0.034228933 -0.047125088 0.10320957 0.046602316 -388.81492 0 917100 -388.81492 -388.81492 0.027536153 0.12769845 -0.046071953 0.00098196553 -388.81492 0 917200 -388.81492 -388.81492 0.011764769 -0.016841986 0.010978411 0.041157883 -388.81492 0 917300 -388.81492 -388.81492 2.4882529e-05 2.3073267e-05 3.4368679e-05 1.7205641e-05 -388.81492 0 917400 -388.81492 -388.81492 2.8354335e-08 6.47931e-08 -1.4634126e-07 1.6661116e-07 -388.81492 0 917471 -388.81492 -388.81492 2.9810387e-08 2.167417e-08 -5.9104978e-09 7.366749e-08 -388.81492 0 Loop time of 0.524236 on 1 procs for 586 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 = -388.814841573 -388.814920198 -388.814920198 Force two-norm initial, final = 0.116563 1.00948e-10 Force max component initial, final = 0.100581 8.89624e-11 Final line search alpha, max atom move = 1 8.89624e-11 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44886 | 0.44886 | 0.44886 | 0.0 | 85.62 Neigh | 0.0061202 | 0.0061202 | 0.0061202 | 0.0 | 1.17 Comm | 0.015917 | 0.015917 | 0.015917 | 0.0 | 3.04 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.12 Other | | 0.05255 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917471 -388.73148 -388.73148 211.94621 57.352387 102.6573 475.82894 -388.73148 0 917500 -388.73633 -388.73633 -6.3450574 -119.32362 15.510786 84.77766 -388.73633 0 917600 -388.7369 -388.7369 -19.91227 -15.475169 -22.651812 -21.609828 -388.7369 0 917700 -388.73693 -388.73693 0.24341129 0.32638925 0.33944396 0.064400665 -388.73693 0 917800 -388.73694 -388.73694 3.3937062 2.6246548 3.1850675 4.3713964 -388.73694 0 917900 -388.73694 -388.73694 0.62151187 0.57073048 0.68420145 0.60960367 -388.73694 0 918000 -388.73694 -388.73694 0.00020092279 -0.00038486794 0.0012975759 -0.00030993963 -388.73694 0 918100 -388.73694 -388.73694 6.810558e-05 -6.0027174e-05 0.00019451986 6.9824054e-05 -388.73694 0 918200 -388.73694 -388.73694 7.6430463e-08 2.4610046e-06 -2.5945021e-06 3.6278889e-07 -388.73694 0 918300 -388.73694 -388.73694 2.3867619e-09 -1.7229503e-08 5.7191174e-09 1.8670672e-08 -388.73694 0 918376 -388.73694 -388.73694 1.7503011e-09 -1.172319e-09 4.4581104e-09 1.965112e-09 -388.73694 0 Loop time of 0.854654 on 1 procs for 905 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 = -388.731480828 -388.736936827 -388.736936827 Force two-norm initial, final = 0.631345 6.60263e-12 Force max component initial, final = 0.574568 5.38591e-12 Final line search alpha, max atom move = 1 5.38591e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67013 | 0.67013 | 0.67013 | 0.0 | 78.41 Neigh | 0.076295 | 0.076295 | 0.076295 | 0.0 | 8.93 Comm | 0.028497 | 0.028497 | 0.028497 | 0.0 | 3.33 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.11 Other | | 0.0786 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 157 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 : 918376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918376 -388.66623 -388.66623 221.88413 102.0533 86.336259 477.26282 -388.66623 0 918400 -388.67195 -388.67195 -1.27187 -106.84875 35.480601 67.552534 -388.67195 0 918500 -388.67284 -388.67284 4.0902887 5.1486361 3.7772008 3.3450291 -388.67284 0 918600 -388.67285 -388.67285 1.2618757 2.5154948 1.1803769 0.089755323 -388.67285 0 918700 -388.67285 -388.67285 2.1589663 5.1688316 0.31441004 0.9936572 -388.67285 0 918800 -388.67285 -388.67285 -0.084049924 -0.085357346 -0.034407774 -0.13238465 -388.67285 0 918900 -388.67285 -388.67285 -0.11978124 -0.028656452 -0.10494147 -0.2257458 -388.67285 0 918956 -388.67285 -388.67285 -2.1999661e-05 0.001074083 -0.00052472031 -0.00061536167 -388.67285 0 Loop time of 0.535647 on 1 procs for 580 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 = -388.666228229 -388.672851007 -388.672851007 Force two-norm initial, final = 0.635789 3.08649e-06 Force max component initial, final = 0.576607 1.29859e-06 Final line search alpha, max atom move = 1 1.29859e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4291 | 0.4291 | 0.4291 | 0.0 | 80.11 Neigh | 0.037242 | 0.037242 | 0.037242 | 0.0 | 6.95 Comm | 0.017285 | 0.017285 | 0.017285 | 0.0 | 3.23 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.12 Other | | 0.05127 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918956 -388.62287 -388.62287 281.72806 243.53863 110.7013 490.94425 -388.62287 0 919000 -388.63072 -388.63072 -129.53391 -88.140801 -68.075927 -232.38499 -388.63072 0 919100 -388.63173 -388.63173 55.380812 58.5878 57.861786 49.692851 -388.63173 0 919200 -388.6319 -388.6319 9.6337956 3.7423417 8.1303264 17.028719 -388.6319 0 919300 -388.63191 -388.63191 1.8364968 -0.5248462 1.2923836 4.741953 -388.63191 0 919400 -388.63191 -388.63191 -0.89839733 0.60940319 -1.85244 -1.4521551 -388.63191 0 919500 -388.63192 -388.63192 -0.19822319 -0.030112987 -0.54516451 -0.019392072 -388.63192 0 919600 -388.63192 -388.63192 -0.70657081 -1.9819483 -0.23382516 0.096061074 -388.63192 0 919700 -388.63192 -388.63192 -0.0039593395 -0.006128659 -0.089943641 0.084194281 -388.63192 0 919800 -388.63192 -388.63192 -6.3777344e-05 -0.000330453 -8.9276425e-05 0.00022839739 -388.63192 0 919900 -388.63192 -388.63192 1.9455635e-05 -2.9179032e-05 -4.3668967e-05 0.0001312149 -388.63192 0 920000 -388.63192 -388.63192 1.0512058e-06 4.102454e-06 -1.9173088e-06 9.6847228e-07 -388.63192 0 920100 -388.63192 -388.63192 -1.0799024e-07 -1.101537e-07 -1.0314691e-07 -1.1067011e-07 -388.63192 0 920139 -388.63192 -388.63192 3.7978413e-09 2.1877406e-09 -2.6616417e-10 9.4719475e-09 -388.63192 0 Loop time of 1.16615 on 1 procs for 1183 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.622868409 -388.631916327 -388.631916327 Force two-norm initial, final = 0.706197 2.78465e-11 Force max component initial, final = 0.593575 1.14521e-11 Final line search alpha, max atom move = 1 1.14521e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85478 | 0.85478 | 0.85478 | 0.0 | 73.30 Neigh | 0.1679 | 0.1679 | 0.1679 | 0.0 | 14.40 Comm | 0.041528 | 0.041528 | 0.041528 | 0.0 | 3.56 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.10 Other | | 0.1005 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 363 Dangerous builds = 272 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920139 -388.60742 -388.60742 296.31546 350.0669 132.76071 406.11876 -388.60742 0 920200 -388.61363 -388.61363 -44.943052 -54.118111 -51.643311 -29.067735 -388.61363 0 920300 -388.61385 -388.61385 -6.8910171 -5.1476091 -6.9719777 -8.5534646 -388.61385 0 920400 -388.61387 -388.61387 -5.3131804 -7.3936084 -3.4174231 -5.1285096 -388.61387 0 920500 -388.61389 -388.61389 -7.2509266 -11.031113 -9.7251265 -0.99654034 -388.61389 0 920600 -388.6139 -388.6139 -1.3605537 -0.5170365 -1.8177625 -1.746862 -388.6139 0 920700 -388.6139 -388.6139 0.12220025 0.14574954 -0.24486317 0.46571437 -388.6139 0 920800 -388.6139 -388.6139 0.31742772 0.46703588 0.19625407 0.28899322 -388.6139 0 920900 -388.6139 -388.6139 0.0018926459 0.0028416281 0.0012311784 0.0016051313 -388.6139 0 921000 -388.6139 -388.6139 -1.8445539e-05 -5.0335127e-05 1.9203866e-05 -2.4205354e-05 -388.6139 0 921019 -388.6139 -388.6139 2.0746244e-07 3.7326139e-06 -4.9515657e-06 1.8413391e-06 -388.6139 0 Loop time of 0.79068 on 1 procs for 880 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 = -388.607423319 -388.613900879 -388.613900879 Force two-norm initial, final = 0.686547 9.9352e-09 Force max component initial, final = 0.491578 6.00134e-09 Final line search alpha, max atom move = 1 6.00134e-09 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6279 | 0.6279 | 0.6279 | 0.0 | 79.41 Neigh | 0.062644 | 0.062644 | 0.062644 | 0.0 | 7.92 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 3.29 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.11 Other | | 0.07303 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15384 ave 15384 max 15384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15384 Ave neighs/atom = 132.621 Neighbor list builds = 144 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 : 921019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921019 -388.60615 -388.60615 242.34685 333.45002 111.09435 282.49619 -388.60615 0 921100 -388.60888 -388.60888 60.909852 96.033202 35.363897 51.332459 -388.60888 0 921200 -388.60902 -388.60902 -1.6484359 -5.068633 -3.8785791 4.0019044 -388.60902 0 921300 -388.60903 -388.60903 -2.5648741 -1.4820882 1.0354244 -7.2479584 -388.60903 0 921400 -388.60904 -388.60904 0.050525985 0.22571563 -0.0028132463 -0.071324424 -388.60904 0 921500 -388.60904 -388.60904 0.075470731 0.079678883 0.081834892 0.06489842 -388.60904 0 921600 -388.60904 -388.60904 3.8139621e-05 0.00027767074 9.3719182e-05 -0.00025697106 -388.60904 0 921700 -388.60904 -388.60904 -2.4154462e-07 -1.4567077e-08 1.7735072e-07 -8.8741751e-07 -388.60904 0 921705 -388.60904 -388.60904 1.4173112e-07 -3.1307115e-05 -1.8373973e-06 3.3569705e-05 -388.60904 0 Loop time of 0.696209 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606150505 -388.609038688 -388.609038688 Force two-norm initial, final = 0.555176 5.70743e-08 Force max component initial, final = 0.404072 4.06832e-08 Final line search alpha, max atom move = 1 4.06832e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50776 | 0.50776 | 0.50776 | 0.0 | 72.93 Neigh | 0.10235 | 0.10235 | 0.10235 | 0.0 | 14.70 Comm | 0.024642 | 0.024642 | 0.024642 | 0.0 | 3.54 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.10 Other | | 0.06061 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 217 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 : 921705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921705 -388.6074 -388.6074 140.40045 219.60666 59.653945 141.94075 -388.6074 0 921800 -388.60811 -388.60811 12.259958 11.338565 13.09279 12.34852 -388.60811 0 921900 -388.60811 -388.60811 -3.0238923 -3.6298392 -2.8520426 -2.5897951 -388.60811 0 922000 -388.60812 -388.60812 -0.021437839 0.0574896 -0.1773972 0.055594078 -388.60812 0 922100 -388.60812 -388.60812 -0.00063477932 -0.00056146884 -3.9537985e-05 -0.0013033311 -388.60812 0 922200 -388.60812 -388.60812 0.0011767378 0.0011185506 0.0012643619 0.0011473009 -388.60812 0 922300 -388.60812 -388.60812 -4.346029e-07 -1.0351627e-06 -1.3587433e-07 -1.3277163e-07 -388.60812 0 922400 -388.60812 -388.60812 2.0966224e-08 5.9680175e-08 6.9267026e-09 -3.7082053e-09 -388.60812 0 922423 -388.60812 -388.60812 -7.2776952e-09 -3.3363184e-09 -9.6248551e-09 -8.8719121e-09 -388.60812 0 Loop time of 0.656381 on 1 procs for 718 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 = -388.607395218 -388.608115421 -388.608115421 Force two-norm initial, final = 0.328552 1.68453e-11 Force max component initial, final = 0.266334 1.16789e-11 Final line search alpha, max atom move = 1 1.16789e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54507 | 0.54507 | 0.54507 | 0.0 | 83.04 Neigh | 0.024547 | 0.024547 | 0.024547 | 0.0 | 3.74 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 3.15 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.13 Other | | 0.06515 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922423 -388.60785 -388.60785 41.927369 73.245314 11.667482 40.869311 -388.60785 0 922500 -388.60791 -388.60791 -0.6544902 -0.91135614 -1.5537799 0.50166547 -388.60791 0 922600 -388.60791 -388.60791 -0.0049109726 -0.061664336 -0.35366601 0.40059743 -388.60791 0 922700 -388.60791 -388.60791 -0.0061236277 0.032591771 -0.021159738 -0.029802917 -388.60791 0 922800 -388.60791 -388.60791 -7.4149869e-06 -0.0024688482 0.0026493282 -0.00020272493 -388.60791 0 922900 -388.60791 -388.60791 1.4547854e-06 1.4595843e-06 1.4837962e-06 1.4209756e-06 -388.60791 0 923000 -388.60791 -388.60791 -5.2037208e-09 -1.4792235e-09 -9.9463291e-09 -4.1856097e-09 -388.60791 0 923006 -388.60791 -388.60791 -2.222551e-08 -3.350033e-08 1.041501e-08 -4.359121e-08 -388.60791 0 Loop time of 0.493845 on 1 procs for 583 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 = -388.607850926 -388.607911851 -388.607911851 Force two-norm initial, final = 0.103517 6.98309e-11 Force max component initial, final = 0.0888687 5.28906e-11 Final line search alpha, max atom move = 1 5.28906e-11 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42056 | 0.42056 | 0.42056 | 0.0 | 85.16 Neigh | 0.007323 | 0.007323 | 0.007323 | 0.0 | 1.48 Comm | 0.015269 | 0.015269 | 0.015269 | 0.0 | 3.09 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04993 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923006 -388.60807 -388.60807 -67.443191 -99.663121 -37.825178 -64.841274 -388.60807 0 923100 -388.60822 -388.60822 -5.4796416 -7.9780803 -5.0217577 -3.4390869 -388.60822 0 923200 -388.60822 -388.60822 -0.11963299 0.037603536 -0.39350811 -0.0029943862 -388.60822 0 923300 -388.60822 -388.60822 0.095817491 0.13351162 0.028759419 0.12518144 -388.60822 0 923400 -388.60822 -388.60822 0.022391166 0.02525223 0.020311584 0.021609685 -388.60822 0 923500 -388.60822 -388.60822 4.497607e-06 3.8126095e-06 4.111704e-06 5.5685074e-06 -388.60822 0 923600 -388.60822 -388.60822 6.1470216e-09 1.06058e-07 -1.4521929e-07 5.7602358e-08 -388.60822 0 923700 -388.60822 -388.60822 -2.9024511e-09 -7.8008671e-09 1.1027202e-09 -2.0092062e-09 -388.60822 0 923771 -388.60822 -388.60822 -2.6990748e-09 -1.9033472e-09 -3.8306546e-09 -2.3632226e-09 -388.60822 0 Loop time of 0.684663 on 1 procs for 765 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 = -388.608069965 -388.608220844 -388.608220844 Force two-norm initial, final = 0.152737 6.56052e-12 Force max component initial, final = 0.120937 4.64725e-12 Final line search alpha, max atom move = 1 4.64725e-12 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58573 | 0.58573 | 0.58573 | 0.0 | 85.55 Neigh | 0.0056822 | 0.0056822 | 0.0056822 | 0.0 | 0.83 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 3.26 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.13 Other | | 0.06995 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923771 -388.60862 -388.60862 -159.11213 -233.09877 -86.192894 -158.04473 -388.60862 0 923800 -388.60929 -388.60929 24.962289 28.925412 14.637425 31.32403 -388.60929 0 923900 -388.60956 -388.60956 -1.9352668 -1.6025519 -2.3797345 -1.823514 -388.60956 0 924000 -388.60956 -388.60956 0.1629542 0.77495881 0.3214966 -0.60759282 -388.60956 0 924100 -388.60956 -388.60956 -0.003493199 -0.068910461 0.007551119 0.050879745 -388.60956 0 924134 -388.60956 -388.60956 -0.00070970983 -0.00068893656 -0.00074306083 -0.00069713209 -388.60956 0 Loop time of 0.340726 on 1 procs for 363 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 = -388.608616954 -388.609559792 -388.609559792 Force two-norm initial, final = 0.360996 8.56646e-06 Force max component initial, final = 0.282798 1.74282e-06 Final line search alpha, max atom move = 1 1.74282e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27006 | 0.27006 | 0.27006 | 0.0 | 79.26 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 7.73 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 3.36 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.11 Other | | 0.03242 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 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 : 924134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924134 -388.61279 -388.61279 -228.65073 -298.99056 -138.82345 -248.13819 -388.61279 0 924200 -388.61511 -388.61511 -36.095175 -20.786049 -9.5413215 -77.958156 -388.61511 0 924300 -388.61551 -388.61551 -0.0581956 1.0309769 3.6635507 -4.8691145 -388.61551 0 924400 -388.61551 -388.61551 0.59675449 0.7100817 0.6205477 0.45963409 -388.61551 0 924500 -388.61551 -388.61551 0.0062002104 0.018820813 -0.03543764 0.035217458 -388.61551 0 924600 -388.61551 -388.61551 0.14629027 0.20070092 0.10528766 0.13288222 -388.61551 0 924700 -388.61551 -388.61551 0.00086984565 0.0014596896 0.00022620146 0.00092364594 -388.61551 0 924800 -388.61551 -388.61551 0.0057514388 -0.00033270206 0.011698968 0.00588805 -388.61551 0 924900 -388.61551 -388.61551 6.0327306e-05 7.9717456e-05 7.2143389e-05 2.9121072e-05 -388.61551 0 925000 -388.61551 -388.61551 -6.4510402e-08 -7.2959205e-08 6.7792127e-09 -1.2735121e-07 -388.61551 0 925050 -388.61551 -388.61551 1.7014504e-08 1.4352339e-08 1.6582373e-08 2.0108799e-08 -388.61551 0 Loop time of 0.865594 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61278687 -388.615514946 -388.615514946 Force two-norm initial, final = 0.508522 4.18419e-11 Force max component initial, final = 0.362559 2.4381e-11 Final line search alpha, max atom move = 1 2.4381e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67809 | 0.67809 | 0.67809 | 0.0 | 78.34 Neigh | 0.078383 | 0.078383 | 0.078383 | 0.0 | 9.06 Comm | 0.029664 | 0.029664 | 0.029664 | 0.0 | 3.43 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.11 Other | | 0.07833 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 168 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 : 925050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925050 -388.62806 -388.62806 -254.59755 -274.29646 -177.90166 -311.59453 -388.62806 0 925100 -388.63284 -388.63284 5.4576094 -45.126961 18.386599 43.11319 -388.63284 0 925200 -388.63332 -388.63332 0.70556039 0.69925148 0.69213109 0.72529861 -388.63332 0 925300 -388.63333 -388.63333 -0.7342002 -1.0583807 -1.9246886 0.7804687 -388.63333 0 925400 -388.63333 -388.63333 -1.7269494 -2.5798069 -0.061712342 -2.539329 -388.63333 0 925500 -388.63333 -388.63333 -0.33303745 -0.1015248 -0.51423197 -0.38335557 -388.63333 0 925600 -388.63333 -388.63333 -0.0055944285 0.0065272966 -0.011723263 -0.011587319 -388.63333 0 925700 -388.63333 -388.63333 -0.0013344789 -0.00086538182 -0.002911939 -0.00022611573 -388.63333 0 925800 -388.63333 -388.63333 -3.8072875e-07 -4.3517175e-05 -4.0310951e-05 8.2685939e-05 -388.63333 0 925900 -388.63333 -388.63333 -1.1749904e-07 -1.6349947e-07 -4.4213135e-08 -1.4478451e-07 -388.63333 0 925953 -388.63333 -388.63333 4.6192891e-09 7.5566233e-09 1.7755e-09 4.5257439e-09 -388.63333 0 Loop time of 0.856614 on 1 procs for 903 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 = -388.628059524 -388.633329549 -388.633329549 Force two-norm initial, final = 0.563629 2.04215e-11 Force max component initial, final = 0.377541 9.14774e-12 Final line search alpha, max atom move = 1 9.14774e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68285 | 0.68285 | 0.68285 | 0.0 | 79.71 Neigh | 0.064492 | 0.064492 | 0.064492 | 0.0 | 7.53 Comm | 0.028782 | 0.028782 | 0.028782 | 0.0 | 3.36 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.11 Other | | 0.07939 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 130 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 : 925953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925953 -388.66303 -388.66303 -270.73451 -199.73693 -181.38499 -431.08161 -388.66303 0 926000 -388.67221 -388.67221 -61.503495 -101.42834 -124.92882 41.846678 -388.67221 0 926100 -388.67372 -388.67372 28.330137 47.835325 51.548236 -14.39315 -388.67372 0 926200 -388.67398 -388.67398 -8.2435537 4.1216793 2.5984387 -31.450779 -388.67398 0 926300 -388.67403 -388.67403 -2.6316471 -0.57149578 -1.0748864 -6.2485592 -388.67403 0 926400 -388.67404 -388.67404 -3.052457 -3.4712973 -3.4190381 -2.2670356 -388.67404 0 926500 -388.67404 -388.67404 -0.45396644 -0.48279868 -0.45997005 -0.4191306 -388.67404 0 926600 -388.67404 -388.67404 -0.16738823 -0.2116662 -0.076381687 -0.21411682 -388.67404 0 926700 -388.67404 -388.67404 -0.040574877 -0.15334789 0.076244738 -0.04462148 -388.67404 0 926800 -388.67404 -388.67404 -0.0012706324 -0.014394826 0.018105225 -0.0075222958 -388.67404 0 926900 -388.67404 -388.67404 -0.00012681939 -7.4447997e-05 -8.1576543e-05 -0.00022443363 -388.67404 0 927000 -388.67404 -388.67404 -0.00035295252 -8.1093696e-05 -0.00079744284 -0.00018032103 -388.67404 0 927098 -388.67404 -388.67404 7.7458704e-07 1.0318295e-06 4.5777719e-07 8.3415441e-07 -388.67404 0 Loop time of 1.20694 on 1 procs for 1145 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 = -388.663025842 -388.674044397 -388.674044397 Force two-norm initial, final = 0.642494 1.86537e-09 Force max component initial, final = 0.521783 1.24706e-09 Final line search alpha, max atom move = 1 1.24706e-09 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84231 | 0.84231 | 0.84231 | 0.0 | 69.79 Neigh | 0.22029 | 0.22029 | 0.22029 | 0.0 | 18.25 Comm | 0.044536 | 0.044536 | 0.044536 | 0.0 | 3.69 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.10 Other | | 0.09838 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 481 Dangerous builds = 402 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927098 -388.73319 -388.73319 -278.36292 -117.31836 -146.20626 -571.56415 -388.73319 0 927100 -388.73347 -388.73347 -14.428489 -61.433485 -52.691095 70.839112 -388.73347 0 927200 -388.74337 -388.74337 -40.284435 -10.383924 -15.387448 -95.081932 -388.74337 0 927300 -388.74371 -388.74371 -25.301456 -16.096963 -17.270351 -42.537053 -388.74371 0 927400 -388.74384 -388.74384 -12.520521 -9.2760074 -9.7637777 -18.521779 -388.74384 0 927500 -388.74385 -388.74385 0.50498906 0.75454862 1.1709432 -0.41052459 -388.74385 0 927600 -388.74385 -388.74385 1.3751826 0.47945897 1.0514905 2.5945983 -388.74385 0 927700 -388.74385 -388.74385 0.56528444 0.15317916 0.38448567 1.1581885 -388.74385 0 927800 -388.74385 -388.74385 0.34925675 0.4205304 0.34419257 0.28304728 -388.74385 0 927900 -388.74385 -388.74385 -0.065782557 0.13066637 -0.051320076 -0.27669397 -388.74385 0 928000 -388.74385 -388.74385 -0.00012455134 0.00018296618 -0.00068639363 0.00012977344 -388.74385 0 928100 -388.74385 -388.74385 -0.00052170166 -0.00056431083 -0.00047043144 -0.00053036271 -388.74385 0 928200 -388.74385 -388.74385 6.962076e-06 4.9871883e-06 1.0609633e-05 5.2894066e-06 -388.74385 0 928300 -388.74385 -388.74385 -7.395676e-09 -7.6356411e-09 -5.2688162e-09 -9.2825708e-09 -388.74385 0 928343 -388.74385 -388.74385 -1.2179146e-09 -9.7263898e-10 -1.3367247e-09 -1.34438e-09 -388.74385 0 Loop time of 1.29143 on 1 procs for 1245 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 = -388.733185077 -388.74385321 -388.74385321 Force two-norm initial, final = 0.756816 8.01763e-12 Force max component initial, final = 0.690828 1.73762e-12 Final line search alpha, max atom move = 1 1.73762e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91793 | 0.91793 | 0.91793 | 0.0 | 71.08 Neigh | 0.21572 | 0.21572 | 0.21572 | 0.0 | 16.70 Comm | 0.048673 | 0.048673 | 0.048673 | 0.0 | 3.77 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0012922 | 0.0012922 | 0.0012922 | 0.0 | 0.10 Other | | 0.1076 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 454 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928343 -388.82563 -388.82563 -289.19759 -83.502466 -139.32362 -644.7667 -388.82563 0 928400 -388.83401 -388.83401 31.634036 48.35436 45.872369 0.67537908 -388.83401 0 928500 -388.83453 -388.83453 -1.7182538 -1.1833491 -1.2009003 -2.7705121 -388.83453 0 928600 -388.83454 -388.83454 0.33713035 0.52272317 0.60632916 -0.11766128 -388.83454 0 928700 -388.83454 -388.83454 -0.60519547 -0.40793352 -0.57292405 -0.83472884 -388.83454 0 928800 -388.83454 -388.83454 0.25952653 0.18810095 0.29728128 0.29319737 -388.83454 0 928900 -388.83454 -388.83454 0.29733075 0.41046625 0.37610718 0.10541881 -388.83454 0 929000 -388.83454 -388.83454 0.17072422 0.16548296 0.54596782 -0.19927813 -388.83454 0 929100 -388.83454 -388.83454 0.031966715 -0.017171837 0.042375057 0.070696925 -388.83454 0 929200 -388.83454 -388.83454 0.093788898 0.10399516 0.088941854 0.088429681 -388.83454 0 929300 -388.83454 -388.83454 0.012270221 -0.010564347 0.0089353524 0.038439656 -388.83454 0 929313 -388.83454 -388.83454 -0.065003556 -0.12355375 -0.049597051 -0.021859864 -388.83454 0 Loop time of 0.931117 on 1 procs for 970 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 = -388.825631761 -388.834539512 -388.834539512 Force two-norm initial, final = 0.835052 0.000178977 Force max component initial, final = 0.77845 0.000149013 Final line search alpha, max atom move = 1 0.000149013 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72245 | 0.72245 | 0.72245 | 0.0 | 77.59 Neigh | 0.092799 | 0.092799 | 0.092799 | 0.0 | 9.97 Comm | 0.03215 | 0.03215 | 0.03215 | 0.0 | 3.45 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.11 Other | | 0.08253 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 214 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 : 929313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929313 -388.93231 -388.93231 -320.18612 -95.323385 -154.09193 -711.14306 -388.93231 0 929400 -388.94125 -388.94125 9.6266148 29.735701 6.2532013 -7.1090578 -388.94125 0 929500 -388.94135 -388.94135 -1.958533 -2.0515737 -1.2256619 -2.5983632 -388.94135 0 929600 -388.94135 -388.94135 -0.72797108 -0.65590842 -0.90356946 -0.62443537 -388.94135 0 929700 -388.94135 -388.94135 -0.03316667 0.262313 -0.34303653 -0.018776476 -388.94135 0 929800 -388.94135 -388.94135 -0.0020137166 0.026780975 -0.024313287 -0.0085088371 -388.94135 0 929900 -388.94135 -388.94135 -0.00076507804 -0.00066933246 -0.00089026034 -0.00073564133 -388.94135 0 930000 -388.94135 -388.94135 -9.9841059e-07 1.7723987e-06 -4.5584412e-06 -2.0918923e-07 -388.94135 0 930100 -388.94135 -388.94135 -1.9739549e-09 1.1647022e-08 1.0268149e-08 -2.7837036e-08 -388.94135 0 930186 -388.94135 -388.94135 -8.3532459e-09 2.5767201e-09 -1.5630021e-08 -1.2006436e-08 -388.94135 0 Loop time of 0.787905 on 1 procs for 873 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 = -388.932313066 -388.941351977 -388.941351977 Force two-norm initial, final = 0.922091 2.66053e-11 Force max component initial, final = 0.857879 1.88421e-11 Final line search alpha, max atom move = 1 1.88421e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64608 | 0.64608 | 0.64608 | 0.0 | 82.00 Neigh | 0.038903 | 0.038903 | 0.038903 | 0.0 | 4.94 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 3.21 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.11 Other | | 0.07659 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930186 -389.05104 -389.05104 -320.64147 -73.640417 -144.33102 -743.95298 -389.05104 0 930200 -389.05848 -389.05848 28.9554 68.286527 61.378538 -42.798867 -389.05848 0 930300 -389.05997 -389.05997 40.038457 47.295447 48.373767 24.446158 -389.05997 0 930400 -389.06011 -389.06011 8.203429 5.4183564 3.8007423 15.391188 -389.06011 0 930500 -389.06013 -389.06013 3.3070271 1.7200218 1.5391117 6.6619478 -389.06013 0 930600 -389.06014 -389.06014 -1.6640416 -1.4310298 -2.1238935 -1.4372017 -389.06014 0 930700 -389.06014 -389.06014 -0.23578557 -0.086199851 -0.28308983 -0.33806702 -389.06014 0 930800 -389.06014 -389.06014 -0.02961563 -0.041924444 -0.01510541 -0.031817035 -389.06014 0 930900 -389.06014 -389.06014 0.00019268725 0.00019164976 0.00019621955 0.00019019246 -389.06014 0 931000 -389.06014 -389.06014 -8.7802721e-07 -7.8789607e-07 -1.131301e-06 -7.1488452e-07 -389.06014 0 931100 -389.06014 -389.06014 5.5970914e-09 5.4575656e-09 8.0928859e-09 3.2408227e-09 -389.06014 0 931123 -389.06014 -389.06014 -8.4597049e-09 -1.3846522e-08 -4.4619e-09 -7.070693e-09 -389.06014 0 Loop time of 0.983369 on 1 procs for 937 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 = -389.051041031 -389.060136586 -389.060136586 Force two-norm initial, final = 0.959692 2.00803e-11 Force max component initial, final = 0.896804 1.66762e-11 Final line search alpha, max atom move = 1 1.66762e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69344 | 0.69344 | 0.69344 | 0.0 | 70.52 Neigh | 0.17382 | 0.17382 | 0.17382 | 0.0 | 17.68 Comm | 0.035492 | 0.035492 | 0.035492 | 0.0 | 3.61 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.10 Other | | 0.07943 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 368 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931123 -389.17571 -389.17571 -284.00087 -37.174192 -102.19614 -712.63227 -389.17571 0 931200 -389.1841 -389.1841 -5.793997 -10.896354 -7.4334894 0.94785229 -389.1841 0 931300 -389.18414 -389.18414 2.0315187 1.1723701 1.5152351 3.4069509 -389.18414 0 931400 -389.18415 -389.18415 0.13015971 0.035857858 0.142518 0.21210326 -389.18415 0 931500 -389.18415 -389.18415 0.080759141 -0.014715799 -0.016966423 0.27395965 -389.18415 0 931600 -389.18415 -389.18415 0.00087770766 0.031805166 -0.024469145 -0.0047028974 -389.18415 0 931700 -389.18415 -389.18415 -3.5640497e-05 -0.0014070241 5.8296957e-05 0.0012418056 -389.18415 0 931800 -389.18415 -389.18415 2.6066065e-05 -0.00013679588 0.00024720401 -3.2209933e-05 -389.18415 0 931900 -389.18415 -389.18415 -4.0053758e-07 -4.3005539e-07 -3.8518159e-07 -3.8637577e-07 -389.18415 0 932000 -389.18415 -389.18415 -1.1039741e-07 -1.1851505e-07 -1.2430142e-07 -8.8375763e-08 -389.18415 0 932100 -389.18415 -389.18415 2.9911196e-09 4.5263898e-09 1.7042258e-09 2.7427432e-09 -389.18415 0 932175 -389.18415 -389.18415 -8.2686331e-10 -4.8918699e-10 -1.0563722e-09 -9.3503074e-10 -389.18415 0 Loop time of 0.995035 on 1 procs for 1052 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 = -389.175710118 -389.184145629 -389.184145629 Force two-norm initial, final = 0.915819 2.04396e-12 Force max component initial, final = 0.858522 1.27212e-12 Final line search alpha, max atom move = 1 1.27212e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82326 | 0.82326 | 0.82326 | 0.0 | 82.74 Neigh | 0.042818 | 0.042818 | 0.042818 | 0.0 | 4.30 Comm | 0.031058 | 0.031058 | 0.031058 | 0.0 | 3.12 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.02 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.11 Other | | 0.09659 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932175 -389.29771 -389.29771 -239.08717 -50.142618 -43.013483 -624.10542 -389.29771 0 932200 -389.30425 -389.30425 -11.672239 -21.21448 -0.53299736 -13.269241 -389.30425 0 932300 -389.30461 -389.30461 -0.055044828 0.2839562 0.667535 -1.1166257 -389.30461 0 932400 -389.30462 -389.30462 -0.49200287 0.23725606 -0.71533288 -0.99793177 -389.30462 0 932500 -389.30462 -389.30462 -0.15871942 -0.097876565 -0.22435878 -0.15392291 -389.30462 0 932600 -389.30462 -389.30462 0.0051723988 -0.011594306 0.018887949 0.0082235527 -389.30462 0 932700 -389.30462 -389.30462 0.0035823559 0.0010719324 0.0034648644 0.0062102711 -389.30462 0 932800 -389.30462 -389.30462 2.0559007e-05 -2.9179448e-05 4.8677052e-05 4.2179416e-05 -389.30462 0 932900 -389.30462 -389.30462 6.0957922e-07 5.9889481e-07 6.7027885e-07 5.5956401e-07 -389.30462 0 933000 -389.30462 -389.30462 2.4684751e-10 -4.7161683e-10 8.2579474e-10 3.8636463e-10 -389.30462 0 933069 -389.30462 -389.30462 4.5834614e-10 1.8193105e-09 1.5297913e-09 -1.9740634e-09 -389.30462 0 Loop time of 0.799369 on 1 procs for 894 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.297705028 -389.304618931 -389.304618931 Force two-norm initial, final = 0.806401 4.12712e-12 Force max component initial, final = 0.751529 2.37773e-12 Final line search alpha, max atom move = 1 2.37773e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66549 | 0.66549 | 0.66549 | 0.0 | 83.25 Neigh | 0.031047 | 0.031047 | 0.031047 | 0.0 | 3.88 Comm | 0.02528 | 0.02528 | 0.02528 | 0.0 | 3.16 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.11 Other | | 0.07645 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 66 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933069 -389.40759 -389.40759 -203.18445 -101.47896 10.930329 -519.00471 -389.40759 0 933100 -389.41252 -389.41252 -77.272369 -85.902442 -78.210427 -67.704238 -389.41252 0 933200 -389.41268 -389.41268 1.472604 1.0588302 0.018862521 3.3401194 -389.41268 0 933300 -389.41268 -389.41268 -0.16967981 -0.13734611 0.68365528 -1.0553486 -389.41268 0 933400 -389.41268 -389.41268 0.061926427 -0.32053183 -0.11911017 0.62542127 -389.41268 0 933500 -389.41268 -389.41268 -0.017829848 -0.12795374 0.038235083 0.036229109 -389.41268 0 933573 -389.41268 -389.41268 0.0026204082 0.0033115815 0.0022679812 0.0022816619 -389.41268 0 Loop time of 0.46665 on 1 procs for 504 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 = -389.407592936 -389.412684739 -389.412684739 Force two-norm initial, final = 0.684371 8.85819e-06 Force max component initial, final = 0.62477 3.98505e-06 Final line search alpha, max atom move = 1 3.98505e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37282 | 0.37282 | 0.37282 | 0.0 | 79.89 Neigh | 0.034966 | 0.034966 | 0.034966 | 0.0 | 7.49 Comm | 0.015052 | 0.015052 | 0.015052 | 0.0 | 3.23 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04317 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933573 -389.49751 -389.49751 -177.6109 -161.40858 33.59167 -405.01579 -389.49751 0 933600 -389.50082 -389.50082 0.61555043 5.1723397 -6.6215769 3.2958886 -389.50082 0 933700 -389.50093 -389.50093 -0.072246084 -0.090885965 -0.070838412 -0.055013875 -389.50093 0 933800 -389.50093 -389.50093 -0.26897391 -0.34166205 -0.24897186 -0.21628783 -389.50093 0 933900 -389.50093 -389.50093 -0.22701342 0.16696495 -0.49087787 -0.35712733 -389.50093 0 934000 -389.50093 -389.50093 0.045608662 0.0010060629 0.12603864 0.0097812798 -389.50093 0 934100 -389.50093 -389.50093 0.0005235547 0.00070044406 0.00091887662 -4.8656587e-05 -389.50093 0 934200 -389.50093 -389.50093 4.7704458e-07 1.617632e-05 -2.6312688e-05 1.1567502e-05 -389.50093 0 934300 -389.50093 -389.50093 -5.0567464e-07 -3.2930106e-07 -5.0142917e-07 -6.8629371e-07 -389.50093 0 934398 -389.50093 -389.50093 -1.3928623e-08 -1.3012089e-08 -1.7287625e-08 -1.1486155e-08 -389.50093 0 Loop time of 0.76116 on 1 procs for 825 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 = -389.497511068 -389.500934188 -389.500934188 Force two-norm initial, final = 0.565771 4.74003e-11 Force max component initial, final = 0.487438 2.0798e-11 Final line search alpha, max atom move = 1 2.0798e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64431 | 0.64431 | 0.64431 | 0.0 | 84.65 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.28 Comm | 0.023113 | 0.023113 | 0.023113 | 0.0 | 3.04 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.12 Other | | 0.0753 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934398 -389.56312 -389.56312 -135.96364 -170.85147 42.694613 -279.73407 -389.56312 0 934400 -389.56323 -389.56323 -19.512356 -11.218104 -84.05861 36.739647 -389.56323 0 934500 -389.56495 -389.56495 -7.0793904 -2.4773148 -2.5258213 -16.235035 -389.56495 0 934600 -389.56496 -389.56496 1.2527666 0.29471084 0.79422739 2.6693615 -389.56496 0 934700 -389.56496 -389.56496 -0.082178859 0.12246752 0.048057133 -0.41706123 -389.56496 0 934800 -389.56496 -389.56496 -0.69572504 -0.84046997 -0.68820322 -0.55850193 -389.56496 0 934900 -389.56496 -389.56496 0.00016667387 0.0024607891 -0.0012013817 -0.00075938578 -389.56496 0 935000 -389.56496 -389.56496 1.3257331e-05 1.7042821e-05 1.5348753e-05 7.3804202e-06 -389.56496 0 935100 -389.56496 -389.56496 7.3242724e-07 7.4804902e-07 6.4586457e-07 8.0336812e-07 -389.56496 0 935200 -389.56496 -389.56496 -3.9514203e-08 -5.8255779e-08 -2.5168498e-08 -3.5118334e-08 -389.56496 0 935300 -389.56496 -389.56496 5.7202854e-10 -2.8077673e-10 -6.1808486e-09 8.1777109e-09 -389.56496 0 935337 -389.56496 -389.56496 -3.4613711e-10 5.542458e-11 -3.2547053e-10 -7.6836538e-10 -389.56496 0 Loop time of 0.873201 on 1 procs for 939 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 = -389.563121054 -389.564957099 -389.564957099 Force two-norm initial, final = 0.424923 3.3057e-12 Force max component initial, final = 0.336593 9.39776e-13 Final line search alpha, max atom move = 1 9.39776e-13 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70448 | 0.70448 | 0.70448 | 0.0 | 80.68 Neigh | 0.057694 | 0.057694 | 0.057694 | 0.0 | 6.61 Comm | 0.028054 | 0.028054 | 0.028054 | 0.0 | 3.21 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.11 Other | | 0.08177 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 120 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 : 935337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935337 -389.60311 -389.60311 -67.750499 -121.42835 47.689215 -129.51237 -389.60311 0 935400 -389.60361 -389.60361 -0.026093329 -0.593067 -0.22885117 0.74363819 -389.60361 0 935500 -389.60361 -389.60361 0.51121557 0.35912036 1.4837047 -0.30917834 -389.60361 0 935600 -389.60361 -389.60361 0.11090066 0.21281157 0.22106496 -0.10117455 -389.60361 0 935700 -389.60361 -389.60361 -0.0015374508 0.020856848 0.057320248 -0.082789448 -389.60361 0 935800 -389.60361 -389.60361 -5.4510375e-05 0.00037480754 -0.00035089402 -0.00018744464 -389.60361 0 935888 -389.60361 -389.60361 -1.4889841e-06 2.4172402e-06 -2.7173505e-06 -4.1668421e-06 -389.60361 0 Loop time of 0.467531 on 1 procs for 551 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.603107033 -389.603612225 -389.603612225 Force two-norm initial, final = 0.234278 1.08815e-08 Force max component initial, final = 0.155812 5.01316e-09 Final line search alpha, max atom move = 1 5.01316e-09 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39593 | 0.39593 | 0.39593 | 0.0 | 84.69 Neigh | 0.01129 | 0.01129 | 0.01129 | 0.0 | 2.41 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.11 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.12 Other | | 0.0451 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935888 -389.61831 -389.61831 -14.061209 -66.102437 46.062203 -22.143393 -389.61831 0 935900 -389.61834 -389.61834 0.57035956 -0.008265138 1.2171505 0.50219329 -389.61834 0 936000 -389.61835 -389.61835 0.12811313 0.14723886 0.10871914 0.12838138 -389.61835 0 936100 -389.61835 -389.61835 -0.00028250361 -0.0044917928 -0.005348069 0.008992351 -389.61835 0 936120 -389.61835 -389.61835 0.0030158933 0.003406038 0.0028199683 0.0028216738 -389.61835 0 Loop time of 0.188417 on 1 procs for 232 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.618307232 -389.61834575 -389.61834575 Force two-norm initial, final = 0.10275 7.2763e-06 Force max component initial, final = 0.0795184 4.09763e-06 Final line search alpha, max atom move = 1 4.09763e-06 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16246 | 0.16246 | 0.16246 | 0.0 | 86.22 Neigh | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.55 Comm | 0.0058362 | 0.0058362 | 0.0058362 | 0.0 | 3.10 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.03 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.13 Other | | 0.01879 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936120 -389.61103 -389.61103 14.7852 -24.94646 45.694169 23.607892 -389.61103 0 936200 -389.61105 -389.61105 0.017353059 0.0065334725 0.01534126 0.030184443 -389.61105 0 936300 -389.61105 -389.61105 -3.8121049e-05 0.00033184104 -0.001700619 0.0012544148 -389.61105 0 936400 -389.61105 -389.61105 -4.3004265e-05 0.00019700114 0.00012146016 -0.0004474741 -389.61105 0 936500 -389.61105 -389.61105 -7.496106e-07 4.0634473e-06 5.0958897e-06 -1.1408169e-05 -389.61105 0 936543 -389.61105 -389.61105 1.3694276e-06 6.0437512e-07 2.1652022e-06 1.3387056e-06 -389.61105 0 Loop time of 0.377565 on 1 procs for 423 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 = -389.61103281 -389.611049527 -389.611049527 Force two-norm initial, final = 0.07 3.15465e-09 Force max component initial, final = 0.0549671 2.6045e-09 Final line search alpha, max atom move = 1 2.6045e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32635 | 0.32635 | 0.32635 | 0.0 | 86.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011698 | 0.011698 | 0.011698 | 0.0 | 3.10 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.13 Other | | 0.03892 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 936543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936543 -389.58516 -389.58516 16.617372 -48.154139 64.059496 33.946758 -389.58516 0 936600 -389.58526 -389.58526 2.5757564 2.3466654 2.420237 2.960367 -389.58526 0 936700 -389.58526 -389.58526 -0.20148691 0.027826188 -0.045148529 -0.58713839 -389.58526 0 936800 -389.58526 -389.58526 0.22998867 0.21377505 0.22614172 0.25004925 -389.58526 0 936900 -389.58526 -389.58526 0.029141943 0.085352244 -0.015623186 0.01769677 -389.58526 0 937000 -389.58526 -389.58526 -2.5588529e-06 -8.2228593e-06 -1.0420144e-05 1.0966445e-05 -389.58526 0 937100 -389.58526 -389.58526 -9.7737641e-10 6.287344e-09 -1.1157166e-08 1.9376928e-09 -389.58526 0 937200 -389.58526 -389.58526 6.7608885e-08 1.0027455e-07 5.9676928e-08 4.287518e-08 -389.58526 0 937296 -389.58526 -389.58526 9.8796932e-09 9.7436853e-09 1.1443712e-08 8.4516817e-09 -389.58526 0 Loop time of 0.672771 on 1 procs for 753 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 = -389.585161505 -389.58526454 -389.58526454 Force two-norm initial, final = 0.111462 2.5624e-11 Force max component initial, final = 0.0770609 1.37655e-11 Final line search alpha, max atom move = 1 1.37655e-11 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57621 | 0.57621 | 0.57621 | 0.0 | 85.65 Neigh | 0.0052555 | 0.0052555 | 0.0052555 | 0.0 | 0.78 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 2.98 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.12 Other | | 0.07028 | | | 10.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937296 -389.54757 -389.54757 5.8225968 -86.694677 85.765941 18.396526 -389.54757 0 937300 -389.54775 -389.54775 -22.594959 7.1235511 -70.46855 -4.4398791 -389.54775 0 937400 -389.54777 -389.54777 -0.00085003139 0.006597448 -0.006760415 -0.0023871272 -389.54777 0 937500 -389.54777 -389.54777 -0.00021019264 -0.00021402662 -0.00022034925 -0.00019620205 -389.54777 0 937600 -389.54777 -389.54777 -4.3464902e-05 -6.3255085e-05 -3.2711838e-05 -3.4427782e-05 -389.54777 0 937700 -389.54777 -389.54777 1.6416357e-07 8.5917882e-08 1.555656e-07 2.5100722e-07 -389.54777 0 937800 -389.54777 -389.54777 1.647437e-08 9.3442961e-09 1.4548005e-08 2.5530807e-08 -389.54777 0 937838 -389.54777 -389.54777 2.9754597e-09 5.1014436e-09 5.8051559e-09 -1.9802205e-09 -389.54777 0 Loop time of 0.450719 on 1 procs for 542 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 = -389.547571504 -389.547765743 -389.547765743 Force two-norm initial, final = 0.158141 1.77503e-11 Force max component initial, final = 0.104292 6.98269e-12 Final line search alpha, max atom move = 1 6.98269e-12 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39002 | 0.39002 | 0.39002 | 0.0 | 86.53 Neigh | 0.0025473 | 0.0025473 | 0.0025473 | 0.0 | 0.57 Comm | 0.013851 | 0.013851 | 0.013851 | 0.0 | 3.07 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.04369 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937838 -389.50521 -389.50521 28.955765 -44.716063 103.04593 28.537431 -389.50521 0 937900 -389.50548 -389.50548 -0.36711666 -0.38049342 -0.33760455 -0.38325202 -389.50548 0 938000 -389.50548 -389.50548 -0.16425986 -0.16556305 -0.20368839 -0.12352813 -389.50548 0 938100 -389.50548 -389.50548 -0.031363058 -0.031384264 -0.026976182 -0.035728729 -389.50548 0 938200 -389.50548 -389.50548 -0.00084766026 0.00015207076 -0.0022485636 -0.00044648793 -389.50548 0 938300 -389.50548 -389.50548 -1.8949385e-06 -2.3306269e-06 -2.4329012e-06 -9.2128742e-07 -389.50548 0 938400 -389.50548 -389.50548 8.125736e-09 1.8571445e-08 5.191727e-09 6.1403598e-10 -389.50548 0 938500 -389.50548 -389.50548 1.3159706e-08 2.9672846e-08 8.8854598e-09 9.2081172e-10 -389.50548 0 938553 -389.50548 -389.50548 1.749456e-08 1.1647263e-08 1.1870755e-08 2.8965663e-08 -389.50548 0 Loop time of 0.652313 on 1 procs for 715 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 = -389.505210776 -389.505479018 -389.505479018 Force two-norm initial, final = 0.153903 4.03536e-11 Force max component initial, final = 0.123963 3.48467e-11 Final line search alpha, max atom move = 1 3.48467e-11 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56034 | 0.56034 | 0.56034 | 0.0 | 85.90 Neigh | 0.004524 | 0.004524 | 0.004524 | 0.0 | 0.69 Comm | 0.019817 | 0.019817 | 0.019817 | 0.0 | 3.04 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.12 Other | | 0.06665 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938553 -389.46267 -389.46267 113.82533 105.37011 110.23602 125.86986 -389.46267 0 938600 -389.46311 -389.46311 6.9996101 3.0033092 5.3687605 12.62676 -389.46311 0 938700 -389.46311 -389.46311 1.3022039 1.154785 1.9541402 0.79768657 -389.46311 0 938800 -389.46311 -389.46311 1.368046 2.0497898 1.8624405 0.19190764 -389.46311 0 938900 -389.46311 -389.46311 0.68584415 1.1905765 0.68078682 0.18616914 -389.46311 0 939000 -389.46311 -389.46311 0.021291506 0.025344753 0.021980926 0.016548839 -389.46311 0 939100 -389.46311 -389.46311 7.9876174e-06 1.6576004e-05 4.9510982e-06 2.4357496e-06 -389.46311 0 939200 -389.46311 -389.46311 2.0177307e-07 9.6683336e-07 5.1093048e-07 -8.7244464e-07 -389.46311 0 939300 -389.46311 -389.46311 -1.8203559e-07 -2.0310162e-07 -1.1950658e-07 -2.2349858e-07 -389.46311 0 939366 -389.46311 -389.46311 -1.6898683e-09 1.9436083e-09 -5.5265342e-09 -1.4866789e-09 -389.46311 0 Loop time of 0.694363 on 1 procs for 813 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 = -389.462668742 -389.463113427 -389.463113427 Force two-norm initial, final = 0.249479 8.95866e-12 Force max component initial, final = 0.151426 6.64958e-12 Final line search alpha, max atom move = 1 6.64958e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58755 | 0.58755 | 0.58755 | 0.0 | 84.62 Neigh | 0.016774 | 0.016774 | 0.016774 | 0.0 | 2.42 Comm | 0.022115 | 0.022115 | 0.022115 | 0.0 | 3.18 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.11 Other | | 0.067 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 36 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 : 939366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939366 -389.42333 -389.42333 251.66828 321.26733 110.04409 323.69341 -389.42333 0 939400 -389.42439 -389.42439 2.8995086 5.1183471 3.3641655 0.21601302 -389.42439 0 939500 -389.42447 -389.42447 -0.16840537 -0.42754516 -0.070364919 -0.0073060217 -389.42447 0 939600 -389.42447 -389.42447 0.14271438 0.26614722 0.085638524 0.076357384 -389.42447 0 939700 -389.42447 -389.42447 -0.017008409 0.24088291 0.018403408 -0.31031155 -389.42447 0 939800 -389.42447 -389.42447 0.00015500619 0.0007484186 0.0018647386 -0.0021481386 -389.42447 0 939900 -389.42447 -389.42447 1.1334609e-06 -7.8187589e-06 -1.0250706e-06 1.2244212e-05 -389.42447 0 940000 -389.42447 -389.42447 4.199299e-07 5.508623e-07 3.4358905e-07 3.6533835e-07 -389.42447 0 940068 -389.42447 -389.42447 -6.0817095e-09 -1.3820901e-08 2.3262849e-09 -6.7505126e-09 -389.42447 0 Loop time of 0.607774 on 1 procs for 702 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 = -389.423325133 -389.424474754 -389.424474754 Force two-norm initial, final = 0.57287 3.62214e-11 Force max component initial, final = 0.389472 1.66299e-11 Final line search alpha, max atom move = 1 1.66299e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49936 | 0.49936 | 0.49936 | 0.0 | 82.16 Neigh | 0.030746 | 0.030746 | 0.030746 | 0.0 | 5.06 Comm | 0.019662 | 0.019662 | 0.019662 | 0.0 | 3.24 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.11 Other | | 0.05721 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 940068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940068 -389.38955 -389.38955 293.38692 347.18769 85.070418 447.90263 -389.38955 0 940100 -389.39096 -389.39096 -10.518627 -4.7550407 -10.683442 -16.117397 -389.39096 0 940200 -389.39108 -389.39108 1.3135511 1.1603612 1.320305 1.4599871 -389.39108 0 940300 -389.39109 -389.39109 1.334661 2.5295792 0.30212972 1.1722741 -389.39109 0 940400 -389.39109 -389.39109 0.89663701 -1.830958 1.6999597 2.8209093 -389.39109 0 940500 -389.3911 -389.3911 -0.96329131 -0.67104238 -1.6655371 -0.55329449 -389.3911 0 940600 -389.3911 -389.3911 0.011699492 0.014518951 0.0010459403 0.019533586 -389.3911 0 940700 -389.3911 -389.3911 0.00042519418 -0.00039737075 0.004306725 -0.0026337717 -389.3911 0 940800 -389.3911 -389.3911 -8.0072866e-08 -1.0802311e-05 -1.0398221e-05 2.0960314e-05 -389.3911 0 940900 -389.3911 -389.3911 -4.8933453e-08 -8.5182514e-07 -1.3242878e-07 8.3745357e-07 -389.3911 0 940937 -389.3911 -389.3911 -2.6179181e-08 -3.8097943e-08 -2.1916539e-08 -1.8523061e-08 -389.3911 0 Loop time of 0.791514 on 1 procs for 869 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 = -389.389554738 -389.39110275 -389.39110275 Force two-norm initial, final = 0.696008 5.75641e-11 Force max component initial, final = 0.539095 4.58587e-11 Final line search alpha, max atom move = 1 4.58587e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65779 | 0.65779 | 0.65779 | 0.0 | 83.11 Neigh | 0.031486 | 0.031486 | 0.031486 | 0.0 | 3.98 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 3.09 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.12 Other | | 0.07664 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 71 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 : 940937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940937 -389.36338 -389.36338 265.39085 252.27055 51.068027 492.83398 -389.36338 0 941000 -389.3648 -389.3648 -6.1590664 10.401513 -1.3798447 -27.498867 -389.3648 0 941100 -389.36491 -389.36491 -1.5180106 -5.2116859 -0.99339352 1.6510476 -389.36491 0 941200 -389.36492 -389.36492 4.110426 5.0220007 3.8665022 3.4427751 -389.36492 0 941300 -389.36492 -389.36492 -0.013590236 -0.036013077 -0.28847537 0.28371774 -389.36492 0 941400 -389.36492 -389.36492 0.016936677 0.015365053 -0.012871433 0.04831641 -389.36492 0 941486 -389.36492 -389.36492 -0.03704271 -0.034894761 -0.066366129 -0.0098672396 -389.36492 0 Loop time of 0.534116 on 1 procs for 549 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 = -389.363381946 -389.36491836 -389.36491836 Force two-norm initial, final = 0.673974 9.24895e-05 Force max component initial, final = 0.593401 7.99597e-05 Final line search alpha, max atom move = 1 7.99597e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41847 | 0.41847 | 0.41847 | 0.0 | 78.35 Neigh | 0.048987 | 0.048987 | 0.048987 | 0.0 | 9.17 Comm | 0.017437 | 0.017437 | 0.017437 | 0.0 | 3.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.12 Other | | 0.04847 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 103 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 : 941486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941486 -389.34506 -389.34506 185.84049 95.013423 15.949245 446.5588 -389.34506 0 941500 -389.34582 -389.34582 19.776008 93.880518 27.947289 -62.499782 -389.34582 0 941600 -389.3461 -389.3461 3.9320526 7.8978266 0.43337051 3.4649607 -389.3461 0 941700 -389.34613 -389.34613 1.9299858 1.2212868 8.0936534 -3.5249828 -389.34613 0 941800 -389.34615 -389.34615 0.35818334 0.32839342 -0.03618774 0.78234433 -389.34615 0 941900 -389.34615 -389.34615 -0.11296966 -0.12029584 -0.0044023821 -0.21421075 -389.34615 0 942000 -389.34615 -389.34615 1.7122326e-05 2.3181701e-05 -7.9244454e-05 0.00010742973 -389.34615 0 942100 -389.34615 -389.34615 1.1810711e-05 -2.8911023e-05 9.6007036e-05 -3.1663879e-05 -389.34615 0 942200 -389.34615 -389.34615 -6.8227469e-07 3.5939595e-07 1.2939388e-06 -3.7001588e-06 -389.34615 0 942300 -389.34615 -389.34615 4.346534e-09 5.090877e-09 -2.6301118e-09 1.0578837e-08 -389.34615 0 942328 -389.34615 -389.34615 2.094794e-09 -1.5344538e-08 1.1227527e-10 2.1516645e-08 -389.34615 0 Loop time of 0.736096 on 1 procs for 842 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 = -389.34505929 -389.34614764 -389.34614764 Force two-norm initial, final = 0.552902 3.2886e-11 Force max component initial, final = 0.537871 2.59097e-11 Final line search alpha, max atom move = 1 2.59097e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59397 | 0.59397 | 0.59397 | 0.0 | 80.69 Neigh | 0.046499 | 0.046499 | 0.046499 | 0.0 | 6.32 Comm | 0.024909 | 0.024909 | 0.024909 | 0.0 | 3.38 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.11 Other | | 0.06972 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942328 -389.33267 -389.33267 93.591348 -76.481321 -20.924972 378.18034 -389.33267 0 942400 -389.33342 -389.33342 34.227061 45.242045 21.934782 35.504355 -389.33342 0 942500 -389.33344 -389.33344 0.035822345 -0.028663865 -3.0934345 3.2295654 -389.33344 0 942600 -389.33344 -389.33344 -0.16014316 -0.17685602 -0.1609668 -0.14260665 -389.33344 0 942700 -389.33344 -389.33344 -0.00045038403 0.0073744981 0.00039961684 -0.009125267 -389.33344 0 942800 -389.33344 -389.33344 1.7884991e-06 1.979053e-06 1.7547257e-06 1.6317186e-06 -389.33344 0 942835 -389.33344 -389.33344 -1.2711127e-08 -3.382286e-08 -6.0805452e-09 1.7700256e-09 -389.33344 0 Loop time of 0.451515 on 1 procs for 507 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 = -389.33266574 -389.333439442 -389.333439442 Force two-norm initial, final = 0.467498 8.89666e-11 Force max component initial, final = 0.455623 4.07638e-11 Final line search alpha, max atom move = 1 4.07638e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36268 | 0.36268 | 0.36268 | 0.0 | 80.33 Neigh | 0.03015 | 0.03015 | 0.03015 | 0.0 | 6.68 Comm | 0.015684 | 0.015684 | 0.015684 | 0.0 | 3.47 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.11 Other | | 0.04238 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942835 -389.32482 -389.32482 8.481974 -217.02871 -54.375116 296.84975 -389.32482 0 942900 -389.32535 -389.32535 -12.60931 6.9949295 -5.375286 -39.447575 -389.32535 0 943000 -389.32538 -389.32538 0.064282387 0.15371339 0.038154273 0.00097949976 -389.32538 0 943100 -389.32538 -389.32538 -0.0036206527 -0.01429141 0.0012716513 0.0021578012 -389.32538 0 943200 -389.32538 -389.32538 3.957961e-05 1.9584177e-05 4.5428228e-05 5.3726425e-05 -389.32538 0 943300 -389.32538 -389.32538 1.5697751e-08 5.6061536e-08 -6.2292296e-08 5.3324011e-08 -389.32538 0 943400 -389.32538 -389.32538 1.6204965e-09 1.3820868e-08 2.6846689e-09 -1.1644048e-08 -389.32538 0 943420 -389.32538 -389.32538 -5.3245774e-10 -5.0710128e-09 1.4625006e-08 -1.1151366e-08 -389.32538 0 Loop time of 0.545178 on 1 procs for 585 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 = -389.324822592 -389.325382601 -389.325382601 Force two-norm initial, final = 0.449852 2.34906e-11 Force max component initial, final = 0.357688 1.76249e-11 Final line search alpha, max atom move = 1 1.76249e-11 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4429 | 0.4429 | 0.4429 | 0.0 | 81.24 Neigh | 0.032537 | 0.032537 | 0.032537 | 0.0 | 5.97 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 3.28 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.11 Other | | 0.05113 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943420 -389.32244 -389.32244 -25.633201 -213.88345 -65.864035 202.84788 -389.32244 0 943500 -389.32278 -389.32278 0.27836033 0.059433124 -0.55799701 1.3336449 -389.32278 0 943600 -389.32278 -389.32278 0.054717203 0.12611852 -0.12378663 0.16181972 -389.32278 0 943700 -389.32278 -389.32278 -0.3966823 -0.33004581 -0.45321947 -0.40678163 -389.32278 0 943800 -389.32278 -389.32278 -0.020346271 0.054418818 -0.16381703 0.048359399 -389.32278 0 943862 -389.32278 -389.32278 0.00073249591 0.00089857145 0.00096052312 0.00033839317 -389.32278 0 Loop time of 0.390757 on 1 procs for 442 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 = -389.322444511 -389.322779162 -389.322779162 Force two-norm initial, final = 0.366516 1.84761e-06 Force max component initial, final = 0.257728 1.1575e-06 Final line search alpha, max atom move = 1 1.1575e-06 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3242 | 0.3242 | 0.3242 | 0.0 | 82.97 Neigh | 0.014542 | 0.014542 | 0.014542 | 0.0 | 3.72 Comm | 0.012631 | 0.012631 | 0.012631 | 0.0 | 3.23 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03885 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943862 -389.32697 -389.32697 -59.145719 -166.65243 -65.114773 54.330043 -389.32697 0 943900 -389.32725 -389.32725 -0.47785894 0.2849701 -0.48549897 -1.2330479 -389.32725 0 944000 -389.32725 -389.32725 -0.0015396413 0.073806839 0.0055308791 -0.083956642 -389.32725 0 944100 -389.32725 -389.32725 0.00017756252 0.0013190601 0.00029409341 -0.0010804659 -389.32725 0 944200 -389.32725 -389.32725 -0.00010559587 0.00067301323 7.0841434e-05 -0.0010606423 -389.32725 0 944300 -389.32725 -389.32725 -1.050246e-08 1.0308191e-08 -2.3882634e-08 -1.7932938e-08 -389.32725 0 944400 -389.32725 -389.32725 -2.4191203e-08 -2.8139269e-08 -2.9060493e-08 -1.5373846e-08 -389.32725 0 944422 -389.32725 -389.32725 -1.1550103e-09 -1.013423e-09 -1.110345e-11 -2.4405043e-09 -389.32725 0 Loop time of 0.451135 on 1 procs for 560 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 = -389.326971062 -389.327251095 -389.327251095 Force two-norm initial, final = 0.233172 4.12441e-12 Force max component initial, final = 0.200814 2.94009e-12 Final line search alpha, max atom move = 1 2.94009e-12 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38615 | 0.38615 | 0.38615 | 0.0 | 85.59 Neigh | 0.005862 | 0.005862 | 0.005862 | 0.0 | 1.30 Comm | 0.014911 | 0.014911 | 0.014911 | 0.0 | 3.31 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.03 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.11 Other | | 0.04357 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944422 -389.33828 -389.33828 -72.048385 -115.91009 -62.190063 -38.045007 -389.33828 0 944500 -389.33863 -389.33863 0.3078294 -0.97677466 -0.62643873 2.5267016 -389.33863 0 944600 -389.33863 -389.33863 -0.65038476 -0.83845246 -0.46629078 -0.64641105 -389.33863 0 944700 -389.33863 -389.33863 -0.00066663611 -0.00010507668 -0.0024023824 0.00050755079 -389.33863 0 944719 -389.33863 -389.33863 0.00052341762 0.0038896068 -0.0020305554 -0.00028879862 -389.33863 0 Loop time of 0.266591 on 1 procs for 297 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 = -389.3382837 -389.338633852 -389.338633852 Force two-norm initial, final = 0.176252 6.84847e-06 Force max component initial, final = 0.139656 4.68638e-06 Final line search alpha, max atom move = 1 4.68638e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22309 | 0.22309 | 0.22309 | 0.0 | 83.68 Neigh | 0.0080602 | 0.0080602 | 0.0080602 | 0.0 | 3.02 Comm | 0.0086687 | 0.0086687 | 0.0086687 | 0.0 | 3.25 Output | 6.2466e-05 | 6.2466e-05 | 6.2466e-05 | 0.0 | 0.02 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.12 Other | | 0.02639 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944719 -389.353 -389.353 -89.566006 -114.32076 -60.381775 -93.995489 -389.353 0 944800 -389.35339 -389.35339 10.380269 -0.77954614 9.826436 22.093917 -389.35339 0 944900 -389.3534 -389.3534 1.2955588 1.2626317 1.7387967 0.88524814 -389.3534 0 945000 -389.3534 -389.3534 -0.0010695034 -0.0061275182 -0.00044019044 0.0033591983 -389.3534 0 945100 -389.3534 -389.3534 -1.2967871e-05 -1.3096852e-05 -1.3007938e-05 -1.2798825e-05 -389.3534 0 945200 -389.3534 -389.3534 2.472897e-09 -1.2736364e-08 1.7562789e-08 2.5922661e-09 -389.3534 0 945231 -389.3534 -389.3534 -1.1644182e-09 -1.2900855e-09 -1.1613947e-09 -1.0417745e-09 -389.3534 0 Loop time of 0.487988 on 1 procs for 512 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 = -389.352999746 -389.353398395 -389.353398395 Force two-norm initial, final = 0.201337 3.73831e-12 Force max component initial, final = 0.137721 1.554e-12 Final line search alpha, max atom move = 1 1.554e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37268 | 0.37268 | 0.37268 | 0.0 | 76.37 Neigh | 0.0542 | 0.0542 | 0.0542 | 0.0 | 11.11 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 3.57 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.10 Other | | 0.0431 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 108 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 : 945231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945231 -389.36428 -389.36428 -66.871686 -71.098212 -47.113179 -82.403665 -389.36428 0 945300 -389.36447 -389.36447 -2.391363 3.4672193 -5.600034 -5.0412744 -389.36447 0 945400 -389.36449 -389.36449 0.18694675 -0.086445346 -0.19653423 0.84381984 -389.36449 0 945500 -389.36449 -389.36449 -0.031837906 0.21228319 -0.29798127 -0.0098156386 -389.36449 0 945600 -389.36449 -389.36449 0.00055428954 0.00059709125 0.00055174132 0.00051403605 -389.36449 0 945700 -389.36449 -389.36449 -1.3501511e-05 1.3651008e-08 -3.2581792e-05 -7.9363913e-06 -389.36449 0 945713 -389.36449 -389.36449 4.8817844e-07 -1.9305964e-06 3.1937151e-06 2.0141657e-07 -389.36449 0 Loop time of 0.439424 on 1 procs for 482 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 = -389.364281145 -389.3644867 -389.3644867 Force two-norm initial, final = 0.14831 4.59257e-09 Force max component initial, final = 0.0992529 3.84614e-09 Final line search alpha, max atom move = 1 3.84614e-09 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35619 | 0.35619 | 0.35619 | 0.0 | 81.06 Neigh | 0.025488 | 0.025488 | 0.025488 | 0.0 | 5.80 Comm | 0.015142 | 0.015142 | 0.015142 | 0.0 | 3.45 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.13 Other | | 0.04193 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945713 -389.36585 -389.36585 -1.6034896 27.972069 -28.094417 -4.6881217 -389.36585 0 945800 -389.36586 -389.36586 -0.47027823 -0.16812477 -0.32311253 -0.91959739 -389.36586 0 945900 -389.36586 -389.36586 -0.093208129 -0.24849352 -0.021663655 -0.0094672095 -389.36586 0 946000 -389.36586 -389.36586 -0.054902557 -0.056872667 -0.057785952 -0.050049051 -389.36586 0 946085 -389.36586 -389.36586 -0.004132095 -0.0041410778 -0.0042714368 -0.0039837704 -389.36586 0 Loop time of 0.315211 on 1 procs for 372 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.365853929 -389.365856153 -389.365856153 Force two-norm initial, final = 0.0481256 9.81592e-06 Force max component initial, final = 0.0338344 5.14434e-06 Final line search alpha, max atom move = 1 5.14434e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27264 | 0.27264 | 0.27264 | 0.0 | 86.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096135 | 0.0096135 | 0.0096135 | 0.0 | 3.05 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.12 Other | | 0.0325 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 946085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946085 -389.35404 -389.35404 63.737239 116.19163 -7.2912342 82.311322 -389.35404 0 946100 -389.3542 -389.3542 -6.9805961 -6.9678597 -6.9406396 -7.033289 -389.3542 0 946200 -389.35424 -389.35424 -0.079215048 0.59005151 -0.25425111 -0.57344555 -389.35424 0 946300 -389.35424 -389.35424 -0.015732172 0.01796304 -0.0074263999 -0.057733156 -389.35424 0 946400 -389.35424 -389.35424 0.010026998 0.0069316645 0.009693889 0.013455442 -389.35424 0 946500 -389.35424 -389.35424 0.00068787749 0.00070910398 0.00070014297 0.00065438551 -389.35424 0 946600 -389.35424 -389.35424 1.690941e-07 -5.7756802e-08 2.8877895e-07 2.7626017e-07 -389.35424 0 946700 -389.35424 -389.35424 -7.7409298e-10 2.5557596e-08 -4.1979466e-09 -2.3681928e-08 -389.35424 0 946784 -389.35424 -389.35424 1.1346724e-09 -2.1715626e-09 4.1494736e-09 1.4261061e-09 -389.35424 0 Loop time of 0.599565 on 1 procs for 699 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 = -389.354038598 -389.354242844 -389.354242844 Force two-norm initial, final = 0.176086 6.09187e-12 Force max component initial, final = 0.13993 4.99833e-12 Final line search alpha, max atom move = 1 4.99833e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50468 | 0.50468 | 0.50468 | 0.0 | 84.17 Neigh | 0.014823 | 0.014823 | 0.014823 | 0.0 | 2.47 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 3.09 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.0607 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946784 -389.32783 -389.32783 111.13336 175.30709 8.0296764 150.06331 -389.32783 0 946800 -389.32849 -389.32849 4.0491404 3.3928785 6.1213668 2.6331757 -389.32849 0 946900 -389.32858 -389.32858 5.6399212 5.4692639 5.168213 6.2822868 -389.32858 0 947000 -389.32859 -389.32859 0.6338681 1.1276911 0.058538557 0.71537466 -389.32859 0 947100 -389.32859 -389.32859 4.8926321e-05 -0.0024039615 0.00062859381 0.0019221467 -389.32859 0 947200 -389.32859 -389.32859 -2.7555115e-05 -2.8578072e-05 -2.8893446e-05 -2.5193829e-05 -389.32859 0 947300 -389.32859 -389.32859 2.0561886e-08 2.1569923e-07 -3.8115975e-08 -1.158976e-07 -389.32859 0 947400 -389.32859 -389.32859 -4.9507107e-09 -4.7279404e-09 -4.8433362e-09 -5.2808555e-09 -389.32859 0 947406 -389.32859 -389.32859 -1.5563506e-08 -1.7716739e-08 -1.7167853e-08 -1.1805925e-08 -389.32859 0 Loop time of 0.526916 on 1 procs for 622 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 = -389.32782566 -389.32858932 -389.32858932 Force two-norm initial, final = 0.288905 3.30623e-11 Force max component initial, final = 0.21115 2.1342e-11 Final line search alpha, max atom move = 1 2.1342e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4333 | 0.4333 | 0.4333 | 0.0 | 82.23 Neigh | 0.025582 | 0.025582 | 0.025582 | 0.0 | 4.86 Comm | 0.017115 | 0.017115 | 0.017115 | 0.0 | 3.25 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.11 Other | | 0.05016 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947406 -389.28717 -389.28717 143.58848 194.18443 24.447428 212.13357 -389.28717 0 947500 -389.28879 -389.28879 -0.64085689 -1.8721601 0.46557795 -0.51598849 -389.28879 0 947600 -389.2888 -389.2888 0.020163797 0.02747082 0.041793967 -0.0087733955 -389.2888 0 947700 -389.2888 -389.2888 0.17261023 0.033049 0.33208322 0.15269849 -389.2888 0 947800 -389.2888 -389.2888 0.022622972 0.024937863 0.019869725 0.023061327 -389.2888 0 947890 -389.2888 -389.2888 -3.7848361e-06 -0.00032381195 0.00037446793 -6.2010479e-05 -389.2888 0 Loop time of 0.428934 on 1 procs for 484 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 = -389.287169825 -389.288797988 -389.288797988 Force two-norm initial, final = 0.369787 6.03309e-07 Force max component initial, final = 0.255567 4.51291e-07 Final line search alpha, max atom move = 1 4.51291e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35764 | 0.35764 | 0.35764 | 0.0 | 83.38 Neigh | 0.013806 | 0.013806 | 0.013806 | 0.0 | 3.22 Comm | 0.013366 | 0.013366 | 0.013366 | 0.0 | 3.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.12 Other | | 0.04352 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 947890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947890 -389.23136 -389.23136 148.80393 159.23136 40.368936 246.8115 -389.23136 0 947900 -389.23373 -389.23373 8.3748459 -2.7905517 -3.8469706 31.76206 -389.23373 0 948000 -389.23409 -389.23409 1.2561971 3.6220772 0.063878277 0.082635945 -389.23409 0 948100 -389.23409 -389.23409 -0.15258619 -0.45867817 0.10580289 -0.1048833 -389.23409 0 948200 -389.23409 -389.23409 -0.0093085697 0.0054748076 -0.018102148 -0.015298369 -389.23409 0 948300 -389.23409 -389.23409 0.0002071473 0.0042661612 -0.00099425372 -0.0026504655 -389.23409 0 948400 -389.23409 -389.23409 1.5706989e-06 2.9615056e-06 3.3222718e-06 -1.5716808e-06 -389.23409 0 948500 -389.23409 -389.23409 3.329808e-08 -2.5387254e-08 3.8498961e-10 1.248965e-07 -389.23409 0 948508 -389.23409 -389.23409 -2.0122629e-09 -3.3918143e-10 -1.5772601e-11 -5.6818348e-09 -389.23409 0 Loop time of 0.571477 on 1 procs for 618 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 = -389.231358397 -389.234087653 -389.234087653 Force two-norm initial, final = 0.398721 1.63068e-11 Force max component initial, final = 0.297429 6.84716e-12 Final line search alpha, max atom move = 1 6.84716e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46795 | 0.46795 | 0.46795 | 0.0 | 81.88 Neigh | 0.028588 | 0.028588 | 0.028588 | 0.0 | 5.00 Comm | 0.018201 | 0.018201 | 0.018201 | 0.0 | 3.18 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.11 Other | | 0.05591 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 59 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 : 948508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948508 -389.16086 -389.16086 118.35952 60.372491 61.147963 233.55812 -389.16086 0 948600 -389.1644 -389.1644 -1.0260129 -2.2880342 1.4167058 -2.2067102 -389.1644 0 948700 -389.1644 -389.1644 0.80391186 0.68761657 1.1867827 0.53733626 -389.1644 0 948800 -389.16441 -389.16441 0.60878504 0.75041735 0.20971491 0.86622287 -389.16441 0 948900 -389.16441 -389.16441 0.011162827 0.057232273 -0.20096732 0.17722353 -389.16441 0 949000 -389.16441 -389.16441 -0.011965319 -0.010478203 -0.013389061 -0.012028694 -389.16441 0 949100 -389.16441 -389.16441 -4.9762438e-06 -9.2278854e-05 -1.0162753e-05 8.7512876e-05 -389.16441 0 949200 -389.16441 -389.16441 6.4421011e-07 1.3588104e-06 -3.8873663e-07 9.6255659e-07 -389.16441 0 949279 -389.16441 -389.16441 -6.1979767e-08 -6.0273374e-08 -5.1241452e-08 -7.4424474e-08 -389.16441 0 Loop time of 0.670973 on 1 procs for 771 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 = -389.160859471 -389.164405365 -389.164405365 Force two-norm initial, final = 0.368037 1.69031e-10 Force max component initial, final = 0.281535 8.97129e-11 Final line search alpha, max atom move = 1 8.97129e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56426 | 0.56426 | 0.56426 | 0.0 | 84.10 Neigh | 0.017195 | 0.017195 | 0.017195 | 0.0 | 2.56 Comm | 0.020874 | 0.020874 | 0.020874 | 0.0 | 3.11 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.12 Other | | 0.06768 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 39 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 : 949279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949279 -389.07748 -389.07748 102.48589 -25.107139 84.848668 247.71613 -389.07748 0 949300 -389.08148 -389.08148 9.4577508 4.477043 0.5753889 23.320821 -389.08148 0 949400 -389.08161 -389.08161 -2.0427678 -3.263877 -1.5481175 -1.3163088 -389.08161 0 949500 -389.08161 -389.08161 1.0190115 1.7230399 -0.36411705 1.6981117 -389.08161 0 949600 -389.08161 -389.08161 0.15639463 0.33504225 -0.24690429 0.38104592 -389.08161 0 949700 -389.08161 -389.08161 -0.080556853 -0.090587576 -0.073637721 -0.077445263 -389.08161 0 949800 -389.08161 -389.08161 -3.6970542e-06 5.7098931e-05 2.2815708e-05 -9.1005802e-05 -389.08161 0 949900 -389.08161 -389.08161 1.3058554e-07 8.8893057e-07 2.232846e-06 -2.7300199e-06 -389.08161 0 950000 -389.08161 -389.08161 -5.02269e-07 3.6111841e-06 -6.0382807e-06 9.2028955e-07 -389.08161 0 950100 -389.08161 -389.08161 4.2573958e-08 1.8915963e-08 9.3892002e-08 1.4913907e-08 -389.08161 0 950147 -389.08161 -389.08161 -6.8572377e-09 -9.4406029e-09 -2.5382499e-09 -8.5928601e-09 -389.08161 0 Loop time of 0.787901 on 1 procs for 868 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 = -389.077477208 -389.081609182 -389.081609182 Force two-norm initial, final = 0.393975 1.80832e-11 Force max component initial, final = 0.298668 1.13878e-11 Final line search alpha, max atom move = 1 1.13878e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65047 | 0.65047 | 0.65047 | 0.0 | 82.56 Neigh | 0.033587 | 0.033587 | 0.033587 | 0.0 | 4.26 Comm | 0.02548 | 0.02548 | 0.02548 | 0.0 | 3.23 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.12 Other | | 0.07721 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950147 -388.98527 -388.98527 145.92341 -20.451238 113.42025 344.8012 -388.98527 0 950200 -388.99006 -388.99006 -10.668894 -13.499096 -10.274543 -8.2330433 -388.99006 0 950300 -388.99012 -388.99012 -0.037732655 0.20858924 -0.19676577 -0.12502144 -388.99012 0 950400 -388.99012 -388.99012 -0.54630477 -0.62349087 -0.4826685 -0.53275493 -388.99012 0 950500 -388.99012 -388.99012 6.8911935e-05 0.012643714 -0.019008196 0.0065712184 -388.99012 0 950600 -388.99012 -388.99012 -6.8581166e-07 -2.0823526e-06 2.1163457e-05 -2.1138539e-05 -388.99012 0 950700 -388.99012 -388.99012 1.8801109e-09 -8.7089355e-10 4.9125598e-09 1.5986665e-09 -388.99012 0 950800 -388.99012 -388.99012 6.2064174e-10 5.8980767e-10 7.0845025e-10 5.636673e-10 -388.99012 0 950854 -388.99012 -388.99012 5.8896547e-10 4.9457465e-10 1.9312753e-09 -6.5895353e-10 -388.99012 0 Loop time of 0.62276 on 1 procs for 707 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 = -388.985271634 -388.99012106 -388.99012106 Force two-norm initial, final = 0.502435 3.00904e-12 Force max component initial, final = 0.415812 2.3292e-12 Final line search alpha, max atom move = 1 2.3292e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5211 | 0.5211 | 0.5211 | 0.0 | 83.68 Neigh | 0.01967 | 0.01967 | 0.01967 | 0.0 | 3.16 Comm | 0.019669 | 0.019669 | 0.019669 | 0.0 | 3.16 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.11 Other | | 0.06145 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 950854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950854 -388.89171 -388.89171 218.53553 42.592602 138.27938 474.73462 -388.89171 0 950900 -388.89737 -388.89737 -12.96415 -17.810246 -23.84719 2.7649851 -388.89737 0 951000 -388.89754 -388.89754 3.8190576 7.1367461 7.0913258 -2.7708989 -388.89754 0 951100 -388.89754 -388.89754 -0.033369643 0.71278366 -0.27048022 -0.54241237 -388.89754 0 951200 -388.89754 -388.89754 0.17526024 0.12604462 1.0196743 -0.61993824 -388.89754 0 951300 -388.89754 -388.89754 -0.047025202 -0.16848283 0.050484328 -0.023077106 -388.89754 0 951400 -388.89754 -388.89754 -0.0019489511 -3.0749441e-05 -0.0044103662 -0.0014057378 -388.89754 0 951420 -388.89754 -388.89754 -0.0037333708 -0.0042771014 -0.0067822041 -0.00014080702 -388.89754 0 Loop time of 0.534415 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 = -388.891712278 -388.897543567 -388.897543567 Force two-norm initial, final = 0.64894 1.03763e-05 Force max component initial, final = 0.572685 8.18405e-06 Final line search alpha, max atom move = 1 8.18405e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41161 | 0.41161 | 0.41161 | 0.0 | 77.02 Neigh | 0.056052 | 0.056052 | 0.056052 | 0.0 | 10.49 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 3.34 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.11 Other | | 0.04818 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 123 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 : 951420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951420 -388.80486 -388.80486 240.43732 75.164862 131.07723 515.06986 -388.80486 0 951500 -388.81072 -388.81072 2.4633299 1.3388138 0.64770008 5.4034759 -388.81072 0 951600 -388.81074 -388.81074 -0.11005119 0.60615854 -0.095841378 -0.84047072 -388.81074 0 951700 -388.81074 -388.81074 -0.46828101 -0.53170324 -0.45450416 -0.41863563 -388.81074 0 951800 -388.81074 -388.81074 0.018360435 0.0019994514 -0.017237933 0.070319786 -388.81074 0 951900 -388.81074 -388.81074 -0.00011005773 -0.00020201278 -5.8559171e-05 -6.9601244e-05 -388.81074 0 952000 -388.81074 -388.81074 5.5279586e-11 -4.6459701e-06 -2.0874547e-07 4.8548814e-06 -388.81074 0 952074 -388.81074 -388.81074 4.0336387e-08 2.1203532e-08 2.8986777e-08 7.0818851e-08 -388.81074 0 Loop time of 0.560639 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80486079 -388.810742197 -388.810742197 Force two-norm initial, final = 0.690218 9.84903e-11 Force max component initial, final = 0.621636 8.54683e-11 Final line search alpha, max atom move = 1 8.54683e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45917 | 0.45917 | 0.45917 | 0.0 | 81.90 Neigh | 0.030501 | 0.030501 | 0.030501 | 0.0 | 5.44 Comm | 0.018243 | 0.018243 | 0.018243 | 0.0 | 3.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.11 Other | | 0.05199 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 952074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952074 -388.81453 -388.81453 -84.061339 -20.529646 -79.355074 -152.2993 -388.81453 0 952100 -388.81477 -388.81477 -3.6934189 -2.1071907 -3.7116406 -5.2614255 -388.81477 0 952200 -388.81481 -388.81481 0.031759444 -0.039870696 1.2901266 -1.1549775 -388.81481 0 952300 -388.81481 -388.81481 -0.0042047552 -0.00063707256 0.016592468 -0.028569661 -388.81481 0 952400 -388.81481 -388.81481 -1.9415347e-05 0.00017950156 -0.00014965684 -8.8090756e-05 -388.81481 0 952500 -388.81481 -388.81481 -6.8063364e-07 -7.0332089e-07 -6.9613479e-07 -6.4244526e-07 -388.81481 0 952600 -388.81481 -388.81481 -5.5902764e-08 -2.6655798e-08 -7.7956455e-08 -6.3096038e-08 -388.81481 0 952700 -388.81481 -388.81481 1.6142968e-09 5.9335731e-09 6.5982119e-10 -1.7505038e-09 -388.81481 0 Loop time of 0.562773 on 1 procs for 626 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 = -388.814532905 -388.814805101 -388.814805101 Force two-norm initial, final = 0.211885 8.78094e-12 Force max component initial, final = 0.183908 7.16337e-12 Final line search alpha, max atom move = 1 7.16337e-12 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47337 | 0.47337 | 0.47337 | 0.0 | 84.11 Neigh | 0.015791 | 0.015791 | 0.015791 | 0.0 | 2.81 Comm | 0.017474 | 0.017474 | 0.017474 | 0.0 | 3.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.12 Other | | 0.05534 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 33 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 : 952700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952700 -388.73062 -388.73062 195.44496 43.103352 66.456431 476.77509 -388.73062 0 952800 -388.73613 -388.73613 23.7062 13.419726 24.627849 33.071025 -388.73613 0 952900 -388.73616 -388.73616 -0.027107009 0.17689381 -0.18623303 -0.071981808 -388.73616 0 953000 -388.73616 -388.73616 -0.15447342 -0.46148903 0.043639931 -0.045571155 -388.73616 0 953100 -388.73616 -388.73616 0.0080615479 -0.0022461419 -0.3393427 0.36577349 -388.73616 0 953200 -388.73616 -388.73616 0.0034314207 0.00086948212 0.019143852 -0.0097190718 -388.73616 0 953300 -388.73616 -388.73616 -0.00052079017 -0.00048644655 -0.000585064 -0.00049085995 -388.73616 0 953400 -388.73616 -388.73616 3.30703e-07 -1.3008791e-06 9.7370755e-07 1.3192806e-06 -388.73616 0 953454 -388.73616 -388.73616 -8.5882211e-09 1.245711e-08 7.9852506e-08 -1.1807428e-07 -388.73616 0 Loop time of 0.684788 on 1 procs for 754 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 = -388.730623122 -388.736161531 -388.736161531 Force two-norm initial, final = 0.623053 5.04452e-10 Force max component initial, final = 0.575628 1.42545e-10 Final line search alpha, max atom move = 1 1.42545e-10 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55564 | 0.55564 | 0.55564 | 0.0 | 81.14 Neigh | 0.041235 | 0.041235 | 0.041235 | 0.0 | 6.02 Comm | 0.022743 | 0.022743 | 0.022743 | 0.0 | 3.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.11 Other | | 0.06427 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953454 -388.66607 -388.66607 222.11634 115.06983 66.425256 484.85393 -388.66607 0 953500 -388.67251 -388.67251 6.590637 4.4615456 10.274346 5.03602 -388.67251 0 953600 -388.67296 -388.67296 -1.9107284 -1.7549387 -3.1839992 -0.79324751 -388.67296 0 953700 -388.67296 -388.67296 -4.1919481 -3.4275847 -2.6620368 -6.4862226 -388.67296 0 953800 -388.67297 -388.67297 -0.079826185 -0.084514393 -0.061898786 -0.093065376 -388.67297 0 953900 -388.67297 -388.67297 -4.2691406e-06 0.000210465 -0.0001241461 -9.9126322e-05 -388.67297 0 953965 -388.67297 -388.67297 -3.3143371e-05 -5.5461442e-05 1.4249546e-05 -5.8218217e-05 -388.67297 0 Loop time of 0.485624 on 1 procs for 511 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 = -388.666065488 -388.672966431 -388.672966431 Force two-norm initial, final = 0.643498 1.1206e-07 Force max component initial, final = 0.585704 7.03248e-08 Final line search alpha, max atom move = 1 7.03248e-08 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38334 | 0.38334 | 0.38334 | 0.0 | 78.94 Neigh | 0.04089 | 0.04089 | 0.04089 | 0.0 | 8.42 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 3.30 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.02 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.11 Other | | 0.04472 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 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 : 953965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953965 -388.62443 -388.62443 264.20015 238.57275 86.524528 467.50316 -388.62443 0 954000 -388.63153 -388.63153 30.565319 25.716597 71.983321 -6.0039619 -388.63153 0 954100 -388.63288 -388.63288 16.284105 12.845772 7.9221903 28.084351 -388.63288 0 954200 -388.63291 -388.63291 0.63517739 1.3652075 -0.32256561 0.86289028 -388.63291 0 954300 -388.63292 -388.63292 0.1639121 0.53621629 -0.34769177 0.3032118 -388.63292 0 954400 -388.63292 -388.63292 -0.34351505 -0.1440382 -0.45991513 -0.42659183 -388.63292 0 954500 -388.63292 -388.63292 -0.016301633 -0.025918621 0.024480049 -0.047466327 -388.63292 0 954600 -388.63292 -388.63292 -0.045008474 -0.049839374 -0.029142581 -0.056043467 -388.63292 0 954700 -388.63292 -388.63292 6.6196577e-06 -0.00043023014 -0.00029695996 0.00074704907 -388.63292 0 954800 -388.63292 -388.63292 3.0414583e-06 -5.3745315e-05 7.4169625e-05 -1.1299935e-05 -388.63292 0 954900 -388.63292 -388.63292 -5.1429721e-07 -5.2404673e-07 -7.6099116e-07 -2.5785375e-07 -388.63292 0 955000 -388.63292 -388.63292 6.0535713e-08 5.8548585e-08 6.5515014e-08 5.7543539e-08 -388.63292 0 955094 -388.63292 -388.63292 2.7436977e-09 6.6921976e-09 6.2493383e-09 -4.7104428e-09 -388.63292 0 Loop time of 1.0225 on 1 procs for 1129 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 = -388.624432827 -388.632918145 -388.632918145 Force two-norm initial, final = 0.671639 1.36816e-11 Force max component initial, final = 0.565196 8.09864e-12 Final line search alpha, max atom move = 1 8.09864e-12 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83157 | 0.83157 | 0.83157 | 0.0 | 81.33 Neigh | 0.059435 | 0.059435 | 0.059435 | 0.0 | 5.81 Comm | 0.032663 | 0.032663 | 0.032663 | 0.0 | 3.19 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.02 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.11 Other | | 0.09748 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 130 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955094 -388.60911 -388.60911 275.5606 337.14946 103.52247 386.00988 -388.60911 0 955100 -388.61153 -388.61153 18.543585 24.412042 48.271283 -17.052569 -388.61153 0 955200 -388.61513 -388.61513 -8.9644419 -8.8584662 -9.3191233 -8.7157361 -388.61513 0 955300 -388.61519 -388.61519 -2.2643597 -2.3469785 -2.4012598 -2.0448409 -388.61519 0 955400 -388.61519 -388.61519 -0.26874107 -0.23363875 -0.28895062 -0.28363384 -388.61519 0 955500 -388.61519 -388.61519 -0.075450213 0.079430201 -0.20739277 -0.098388066 -388.61519 0 955600 -388.61519 -388.61519 -0.0032989952 -0.0035390619 -0.0040444194 -0.0023135042 -388.61519 0 955700 -388.61519 -388.61519 -8.0783753e-06 -1.1255997e-05 -5.5561039e-06 -7.4230248e-06 -388.61519 0 955800 -388.61519 -388.61519 -1.2650218e-06 -1.0035971e-06 -1.4765786e-06 -1.3148896e-06 -388.61519 0 955900 -388.61519 -388.61519 8.7680836e-09 -1.94319e-08 -1.6391855e-08 6.2128006e-08 -388.61519 0 955931 -388.61519 -388.61519 -2.6601549e-09 -8.16498e-09 -1.4600189e-09 1.6445342e-09 -388.61519 0 Loop time of 0.765397 on 1 procs for 837 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 = -388.609110619 -388.61518983 -388.61518983 Force two-norm initial, final = 0.650497 1.63378e-11 Force max component initial, final = 0.46721 9.89082e-12 Final line search alpha, max atom move = 1 9.89082e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6284 | 0.6284 | 0.6284 | 0.0 | 82.10 Neigh | 0.039902 | 0.039902 | 0.039902 | 0.0 | 5.21 Comm | 0.024099 | 0.024099 | 0.024099 | 0.0 | 3.15 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.12 Other | | 0.0719 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 Neighbor list builds = 94 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955931 -388.60716 -388.60716 219.97893 320.22048 81.852446 257.86388 -388.60716 0 956000 -388.60965 -388.60965 -1.7599884 -4.3154194 -3.0639019 2.0993563 -388.60965 0 956100 -388.60969 -388.60969 1.0256223 1.8573105 1.6943612 -0.47480479 -388.60969 0 956200 -388.60969 -388.60969 -0.10003199 -0.27495456 -0.13254539 0.10740398 -388.60969 0 956300 -388.60969 -388.60969 0.66188237 1.471465 1.6520928 -1.1379107 -388.60969 0 956400 -388.60969 -388.60969 0.030988037 0.043820034 0.028487867 0.020656211 -388.60969 0 956500 -388.60969 -388.60969 -0.0011369387 -0.00059496139 -0.0013045528 -0.0015113018 -388.60969 0 956600 -388.60969 -388.60969 1.6932865e-05 -1.7518813e-06 2.0291449e-05 3.2259027e-05 -388.60969 0 956615 -388.60969 -388.60969 6.2541491e-05 0.00035023025 0.00011369284 -0.00027629862 -388.60969 0 Loop time of 0.630112 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607156682 -388.609686628 -388.609686628 Force two-norm initial, final = 0.516437 5.62431e-07 Force max component initial, final = 0.388001 4.24574e-07 Final line search alpha, max atom move = 1 4.24574e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5054 | 0.5054 | 0.5054 | 0.0 | 80.21 Neigh | 0.043816 | 0.043816 | 0.043816 | 0.0 | 6.95 Comm | 0.020633 | 0.020633 | 0.020633 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.05938 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15368 ave 15368 max 15368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15368 Ave neighs/atom = 132.483 Neighbor list builds = 96 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956615 -388.60778 -388.60778 134.38101 219.17881 44.046321 139.9179 -388.60778 0 956700 -388.60848 -388.60848 10.083924 7.9485495 12.089914 10.213308 -388.60848 0 956800 -388.60849 -388.60849 0.78613158 1.7174451 -0.78362447 1.4245742 -388.60849 0 956900 -388.60849 -388.60849 0.59731202 0.49756389 0.70164239 0.59272979 -388.60849 0 957000 -388.60849 -388.60849 0.032597733 0.26186336 -0.21929081 0.055220642 -388.60849 0 957100 -388.60849 -388.60849 0.0010838067 0.0018819999 0.00046714562 0.00090227444 -388.60849 0 957200 -388.60849 -388.60849 9.4080338e-05 0.00013392625 5.1194019e-05 9.7120743e-05 -388.60849 0 957300 -388.60849 -388.60849 1.3312289e-06 1.356167e-06 1.3318866e-06 1.305633e-06 -388.60849 0 957400 -388.60849 -388.60849 9.3653341e-09 7.4693703e-09 -5.6529531e-10 2.1191927e-08 -388.60849 0 957500 -388.60849 -388.60849 4.1891546e-09 3.8737588e-09 4.7871348e-09 3.9065701e-09 -388.60849 0 957529 -388.60849 -388.60849 -1.383351e-09 3.233021e-09 -2.5143303e-09 -4.8687436e-09 -388.60849 0 Loop time of 0.770485 on 1 procs for 914 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 = -388.607780258 -388.608491553 -388.608491553 Force two-norm initial, final = 0.323312 1.40385e-11 Force max component initial, final = 0.26577 5.90413e-12 Final line search alpha, max atom move = 1 5.90413e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64652 | 0.64652 | 0.64652 | 0.0 | 83.91 Neigh | 0.023691 | 0.023691 | 0.023691 | 0.0 | 3.07 Comm | 0.024147 | 0.024147 | 0.024147 | 0.0 | 3.13 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.12 Other | | 0.07502 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 957529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957529 -388.60822 -388.60822 32.361336 61.907829 4.3843713 30.791809 -388.60822 0 957600 -388.60826 -388.60826 -0.9633548 -0.92343134 -0.52132171 -1.4453113 -388.60826 0 957700 -388.60826 -388.60826 -0.41494678 -0.59080654 -0.18660082 -0.46743297 -388.60826 0 957800 -388.60826 -388.60826 -0.42100437 -0.29950867 -0.58045239 -0.38305206 -388.60826 0 957900 -388.60826 -388.60826 -0.012592886 -0.001308483 0.0066550671 -0.043125243 -388.60826 0 958000 -388.60826 -388.60826 -0.0044168685 -0.002613261 -0.005275537 -0.0053618076 -388.60826 0 958100 -388.60826 -388.60826 -0.00044758287 -0.00038424487 -0.00010819684 -0.00085030691 -388.60826 0 958191 -388.60826 -388.60826 1.1894143e-05 1.4690852e-05 9.610202e-06 1.1381374e-05 -388.60826 0 Loop time of 0.548879 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 = -388.608224867 -388.608261362 -388.608261362 Force two-norm initial, final = 0.0846546 6.97303e-08 Force max component initial, final = 0.0750986 1.78217e-08 Final line search alpha, max atom move = 1 1.78217e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47209 | 0.47209 | 0.47209 | 0.0 | 86.01 Neigh | 0.0035317 | 0.0035317 | 0.0035317 | 0.0 | 0.64 Comm | 0.016858 | 0.016858 | 0.016858 | 0.0 | 3.07 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.05563 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958191 -388.6085 -388.6085 -66.316643 -103.50002 -31.067787 -64.382123 -388.6085 0 958200 -388.60858 -388.60858 -2.1710838 -0.62742385 -3.8448099 -2.0410177 -388.60858 0 958300 -388.60865 -388.60865 0.081653909 -0.017577405 0.075491804 0.18704733 -388.60865 0 958400 -388.60865 -388.60865 0.027157713 0.13210095 0.14500817 -0.19563599 -388.60865 0 958500 -388.60865 -388.60865 -0.19388944 0.041270466 0.05740327 -0.68034204 -388.60865 0 958600 -388.60865 -388.60865 0.018780069 0.021394642 0.011361654 0.023583909 -388.60865 0 958700 -388.60865 -388.60865 2.2921532e-05 0.00085189003 -0.00032217116 -0.00046095428 -388.60865 0 958800 -388.60865 -388.60865 1.0717667e-06 1.5117294e-06 1.6321394e-06 7.1431269e-08 -388.60865 0 958900 -388.60865 -388.60865 -1.7707864e-09 6.6353235e-08 -3.669415e-08 -3.4971444e-08 -388.60865 0 958945 -388.60865 -388.60865 2.9694495e-08 3.0774074e-08 4.4267236e-08 1.4042173e-08 -388.60865 0 Loop time of 0.663425 on 1 procs for 754 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 = -388.608501569 -388.6086542 -388.6086542 Force two-norm initial, final = 0.153986 7.92406e-11 Force max component initial, final = 0.125565 5.36914e-11 Final line search alpha, max atom move = 1 5.36914e-11 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5642 | 0.5642 | 0.5642 | 0.0 | 85.04 Neigh | 0.013068 | 0.013068 | 0.013068 | 0.0 | 1.97 Comm | 0.021023 | 0.021023 | 0.021023 | 0.0 | 3.17 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.03 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.12 Other | | 0.06418 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958945 -388.6097 -388.6097 -161.07376 -243.24642 -71.69907 -168.2758 -388.6097 0 959000 -388.61073 -388.61073 0.78106441 0.83467093 0.88112906 0.62739324 -388.61073 0 959100 -388.61082 -388.61082 -0.68425724 -0.097868657 -2.7079445 0.75304149 -388.61082 0 959200 -388.61082 -388.61082 -8.2152732 -8.0709142 -8.7489675 -7.8259377 -388.61082 0 959300 -388.61082 -388.61082 -0.032799718 -0.14480387 0.032800053 0.01360466 -388.61082 0 959400 -388.61082 -388.61082 3.956134e-05 5.4568162e-05 3.947825e-07 6.3721077e-05 -388.61082 0 959404 -388.61082 -388.61082 -2.9281017e-05 -2.5727161e-05 -3.0444582e-05 -3.1671307e-05 -388.61082 0 Loop time of 0.43265 on 1 procs for 459 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 = -388.609696202 -388.610818966 -388.610818966 Force two-norm initial, final = 0.373451 6.86266e-08 Force max component initial, final = 0.295044 3.84124e-08 Final line search alpha, max atom move = 1 3.84124e-08 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34617 | 0.34617 | 0.34617 | 0.0 | 80.01 Neigh | 0.030347 | 0.030347 | 0.030347 | 0.0 | 7.01 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 3.44 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.12 Other | | 0.04061 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 63 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959404 -388.61583 -388.61583 -211.9866 -287.7349 -110.58412 -237.64077 -388.61583 0 959500 -388.61842 -388.61842 -24.740868 22.516635 -58.668198 -38.071042 -388.61842 0 959600 -388.61855 -388.61855 0.23818789 -0.51440736 0.95882499 0.27014604 -388.61855 0 959700 -388.61855 -388.61855 0.012363795 0.015648935 0.010360198 0.011082253 -388.61855 0 959800 -388.61855 -388.61855 -0.00025550249 -0.0014930625 -0.00092485273 0.0016514077 -388.61855 0 959900 -388.61855 -388.61855 -2.165793e-05 -2.2101919e-05 -2.2030371e-05 -2.0841502e-05 -388.61855 0 959968 -388.61855 -388.61855 -7.3448657e-09 1.0319572e-07 -3.3124819e-08 -9.2105502e-08 -388.61855 0 Loop time of 0.502595 on 1 procs for 564 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.615825127 -388.618546982 -388.618546982 Force two-norm initial, final = 0.480826 1.85092e-10 Force max component initial, final = 0.34882 1.2503e-10 Final line search alpha, max atom move = 1 1.2503e-10 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41205 | 0.41205 | 0.41205 | 0.0 | 81.98 Neigh | 0.024211 | 0.024211 | 0.024211 | 0.0 | 4.82 Comm | 0.016469 | 0.016469 | 0.016469 | 0.0 | 3.28 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.11 Other | | 0.04923 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959968 -388.63327 -388.63327 -228.2571 -249.51303 -140.36118 -294.89708 -388.63327 0 960000 -388.6374 -388.6374 -26.445609 -80.372091 54.505148 -53.469884 -388.6374 0 960100 -388.63868 -388.63868 0.91012607 4.0062205 3.7874485 -5.0632908 -388.63868 0 960200 -388.63869 -388.63869 -0.31035435 0.24315137 -2.0083391 0.83412463 -388.63869 0 960300 -388.63869 -388.63869 -1.024419 -0.8131773 -0.94402639 -1.3160532 -388.63869 0 960400 -388.6387 -388.6387 0.62960446 0.50302522 1.0736841 0.31210405 -388.6387 0 960500 -388.6387 -388.6387 0.02774688 0.022368656 0.021298659 0.039573323 -388.6387 0 960600 -388.6387 -388.6387 0.11362677 0.23388361 -0.0287339 0.13573058 -388.6387 0 960700 -388.6387 -388.6387 -0.0040132184 -0.0041873613 -0.0035984757 -0.0042538181 -388.6387 0 960773 -388.6387 -388.6387 1.8852854e-06 5.5428215e-06 -5.7166994e-05 5.7280029e-05 -388.6387 0 Loop time of 0.759512 on 1 procs for 805 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 = -388.633269713 -388.638696436 -388.638696436 Force two-norm initial, final = 0.515761 5.3272e-07 Force max component initial, final = 0.357222 1.26565e-07 Final line search alpha, max atom move = 1 1.26565e-07 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58647 | 0.58647 | 0.58647 | 0.0 | 77.22 Neigh | 0.078433 | 0.078433 | 0.078433 | 0.0 | 10.33 Comm | 0.02656 | 0.02656 | 0.02656 | 0.0 | 3.50 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06709 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 182 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 : 960773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960773 -388.67185 -388.67185 -245.76815 -181.57101 -140.64026 -415.09317 -388.67185 0 960800 -388.67874 -388.67874 288.64133 306.56957 301.84814 257.5063 -388.67874 0 960900 -388.68211 -388.68211 -7.9675155 17.222373 -22.222806 -18.902113 -388.68211 0 961000 -388.68213 -388.68213 0.15978454 -0.97867703 -0.3578336 1.8158643 -388.68213 0 961100 -388.68214 -388.68214 0.21148561 0.57623389 -0.044959136 0.10318208 -388.68214 0 961200 -388.68214 -388.68214 0.056824452 0.060731721 0.052697095 0.057044539 -388.68214 0 961251 -388.68214 -388.68214 0.002289286 0.00068247248 0.002714285 0.0034711006 -388.68214 0 Loop time of 0.46897 on 1 procs for 478 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 = -388.671846724 -388.682135981 -388.682135981 Force two-norm initial, final = 0.601198 7.93573e-06 Force max component initial, final = 0.502288 4.20067e-06 Final line search alpha, max atom move = 1 4.20067e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36057 | 0.36057 | 0.36057 | 0.0 | 76.89 Neigh | 0.049431 | 0.049431 | 0.049431 | 0.0 | 10.54 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 3.63 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.11 Other | | 0.0413 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 112 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961251 -388.74338 -388.74338 -269.47294 -115.89851 -116.12958 -576.39072 -388.74338 0 961300 -388.75252 -388.75252 54.987775 60.469288 20.350507 84.14353 -388.75252 0 961400 -388.75337 -388.75337 -48.557552 -40.353348 -38.408718 -66.910589 -388.75337 0 961500 -388.75357 -388.75357 -16.200486 -9.5270953 -11.73483 -27.339532 -388.75357 0 961600 -388.7536 -388.7536 -5.9310348 -3.3548629 -3.3175092 -11.120732 -388.7536 0 961700 -388.75361 -388.75361 0.46275644 -0.85433981 1.2468073 0.99580186 -388.75361 0 961800 -388.75361 -388.75361 0.12921569 0.11684835 0.10563447 0.16516425 -388.75361 0 961900 -388.75361 -388.75361 0.071629937 0.040400049 0.083047483 0.091442278 -388.75361 0 962000 -388.75361 -388.75361 0.020278446 0.62020384 -0.063460389 -0.49590812 -388.75361 0 962100 -388.75361 -388.75361 -0.00043498007 -0.00078568757 0.00046922945 -0.00098848208 -388.75361 0 962200 -388.75361 -388.75361 0.00010105113 6.7422331e-05 0.0001417198 9.4011255e-05 -388.75361 0 962300 -388.75361 -388.75361 1.9555136e-05 2.079051e-05 1.8352921e-05 1.9521979e-05 -388.75361 0 962400 -388.75361 -388.75361 -3.5778516e-08 -3.2911116e-08 -4.3056057e-08 -3.1368375e-08 -388.75361 0 962458 -388.75361 -388.75361 8.9696785e-09 1.159109e-08 6.101044e-09 9.2169012e-09 -388.75361 0 Loop time of 1.25695 on 1 procs for 1207 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 = -388.7433793 -388.753610089 -388.753610089 Force two-norm initial, final = 0.75374 2.32994e-11 Force max component initial, final = 0.69651 1.39893e-11 Final line search alpha, max atom move = 1 1.39893e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91331 | 0.91331 | 0.91331 | 0.0 | 72.66 Neigh | 0.18849 | 0.18849 | 0.18849 | 0.0 | 15.00 Comm | 0.045892 | 0.045892 | 0.045892 | 0.0 | 3.65 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.11 Other | | 0.1076 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 392 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962458 -388.83726 -388.83726 -276.43836 -70.327235 -106.03915 -652.94869 -388.83726 0 962500 -388.84499 -388.84499 -161.75575 -138.0861 -162.87938 -184.30177 -388.84499 0 962600 -388.84603 -388.84603 -4.5004076 0.1649173 1.7068593 -15.372999 -388.84603 0 962700 -388.84609 -388.84609 1.2079896 2.3898094 0.88340524 0.35075417 -388.84609 0 962800 -388.84609 -388.84609 0.42032843 0.33293773 0.28398851 0.64405906 -388.84609 0 962900 -388.84609 -388.84609 0.03333222 -0.045059278 0.045515915 0.099540024 -388.84609 0 963000 -388.84609 -388.84609 -0.00012105704 0.0016266269 -0.00071776187 -0.0012720361 -388.84609 0 963100 -388.84609 -388.84609 -4.2584103e-07 -6.329569e-06 1.7917954e-06 3.2602505e-06 -388.84609 0 963200 -388.84609 -388.84609 -3.08313e-07 -2.4002482e-07 -5.2097619e-07 -1.6393799e-07 -388.84609 0 963300 -388.84609 -388.84609 -3.128423e-08 -5.5456749e-08 -2.0498698e-08 -1.7897241e-08 -388.84609 0 963344 -388.84609 -388.84609 -4.7329207e-09 -2.978824e-09 -6.3748293e-09 -4.8451088e-09 -388.84609 0 Loop time of 0.884001 on 1 procs for 886 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.837255986 -388.846091032 -388.846091032 Force two-norm initial, final = 0.835307 1.23114e-11 Force max component initial, final = 0.788189 7.68892e-12 Final line search alpha, max atom move = 1 7.68892e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66391 | 0.66391 | 0.66391 | 0.0 | 75.10 Neigh | 0.10868 | 0.10868 | 0.10868 | 0.0 | 12.29 Comm | 0.032127 | 0.032127 | 0.032127 | 0.0 | 3.63 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.11 Other | | 0.07815 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 235 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 : 963344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963344 -388.94574 -388.94574 -295.33943 -70.694244 -112.61669 -702.70737 -388.94574 0 963400 -388.95391 -388.95391 -11.31708 5.9306716 9.2123629 -49.094275 -388.95391 0 963500 -388.95432 -388.95432 -0.85715775 -0.78595238 -1.2413741 -0.54414671 -388.95432 0 963600 -388.95433 -388.95433 -0.055690225 0.073425743 -0.2717657 0.031269281 -388.95433 0 963700 -388.95433 -388.95433 0.00073805721 0.00091812098 0.00056523472 0.00073081594 -388.95433 0 963800 -388.95433 -388.95433 0.00010160229 -7.0296469e-05 0.0001239591 0.00025114424 -388.95433 0 963900 -388.95433 -388.95433 3.4964012e-10 4.0215001e-09 -3.4894806e-09 5.1690081e-10 -388.95433 0 964000 -388.95433 -388.95433 -7.3214902e-11 -5.5560073e-12 -7.7864985e-10 5.6456115e-10 -388.95433 0 964006 -388.95433 -388.95433 -6.4736209e-09 -6.5530231e-09 -1.0265619e-08 -2.6022205e-09 -388.95433 0 Loop time of 0.602047 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.945738605 -388.954326995 -388.954326995 Force two-norm initial, final = 0.899264 1.50489e-11 Force max component initial, final = 0.847572 1.23739e-11 Final line search alpha, max atom move = 1 1.23739e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48505 | 0.48505 | 0.48505 | 0.0 | 80.57 Neigh | 0.038741 | 0.038741 | 0.038741 | 0.0 | 6.43 Comm | 0.020109 | 0.020109 | 0.020109 | 0.0 | 3.34 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.05732 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 964006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964006 -389.06454 -389.06454 -295.31646 -56.653623 -106.4132 -722.88255 -389.06454 0 964100 -389.07309 -389.07309 6.161035 14.325945 13.495537 -9.338377 -389.07309 0 964200 -389.07311 -389.07311 3.5704238 3.1954966 4.3113637 3.204411 -389.07311 0 964300 -389.07311 -389.07311 0.10329289 -0.70335861 1.117095 -0.10385769 -389.07311 0 964400 -389.07311 -389.07311 -0.6253659 0.2286803 -0.55297557 -1.5518024 -389.07311 0 964500 -389.07311 -389.07311 -0.050398973 -0.045969536 -0.05486941 -0.050357973 -389.07311 0 964600 -389.07311 -389.07311 -0.023660952 -0.035670185 -0.023231888 -0.012080784 -389.07311 0 964700 -389.07311 -389.07311 -0.0086584127 -0.011149665 -0.0080224082 -0.0068031648 -389.07311 0 964800 -389.07311 -389.07311 -3.8847728e-05 0.00079362381 -0.00079763519 -0.00011253181 -389.07311 0 964900 -389.07311 -389.07311 8.0243196e-06 8.8283532e-06 7.3256692e-06 7.9189365e-06 -389.07311 0 964989 -389.07311 -389.07311 1.7857486e-08 2.8215822e-08 7.1836862e-09 1.8172948e-08 -389.07311 0 Loop time of 0.887606 on 1 procs for 983 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 = -389.064539735 -389.073114054 -389.073114054 Force two-norm initial, final = 0.925212 4.48785e-11 Force max component initial, final = 0.871322 3.39809e-11 Final line search alpha, max atom move = 1 3.39809e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72568 | 0.72568 | 0.72568 | 0.0 | 81.76 Neigh | 0.049064 | 0.049064 | 0.049064 | 0.0 | 5.53 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 3.17 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.11 Other | | 0.08359 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964989 -389.18763 -389.18763 -266.04971 -32.611931 -79.544118 -685.99308 -389.18763 0 965000 -389.19412 -389.19412 18.946932 15.940038 21.466203 19.434553 -389.19412 0 965100 -389.19538 -389.19538 -8.5928311 -9.1385097 -7.7163276 -8.923656 -389.19538 0 965200 -389.19539 -389.19539 -1.4795779 -2.6268669 -1.6965999 -0.11526695 -389.19539 0 965300 -389.19539 -389.19539 -0.2335824 -0.21322663 -0.52819891 0.040678339 -389.19539 0 965400 -389.19539 -389.19539 0.00089576645 -0.023320549 0.0061298818 0.019877966 -389.19539 0 965500 -389.19539 -389.19539 4.3689975e-05 -0.00024320962 -1.7268947e-05 0.00039154849 -389.19539 0 965600 -389.19539 -389.19539 3.465715e-06 -7.1590149e-05 7.6491329e-05 5.4959645e-06 -389.19539 0 965700 -389.19539 -389.19539 -3.2921734e-09 5.1787775e-07 8.0528738e-07 -1.3330416e-06 -389.19539 0 965800 -389.19539 -389.19539 2.1890826e-09 1.4008516e-08 -4.6433257e-09 -2.7979425e-09 -389.19539 0 965802 -389.19539 -389.19539 1.8839153e-08 1.1458784e-08 2.4034884e-08 2.1023792e-08 -389.19539 0 Loop time of 0.658911 on 1 procs for 813 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 = -389.187625451 -389.195388661 -389.195388661 Force two-norm initial, final = 0.879359 4.24792e-11 Force max component initial, final = 0.826397 2.89432e-11 Final line search alpha, max atom move = 1 2.89432e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54793 | 0.54793 | 0.54793 | 0.0 | 83.16 Neigh | 0.029188 | 0.029188 | 0.029188 | 0.0 | 4.43 Comm | 0.020648 | 0.020648 | 0.020648 | 0.0 | 3.13 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.11 Other | | 0.06023 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965802 -389.30553 -389.30553 -235.42333 -61.767767 -38.59758 -605.90464 -389.30553 0 965900 -389.31198 -389.31198 3.0184284 21.187287 9.4190862 -21.551088 -389.31198 0 966000 -389.31199 -389.31199 0.086460726 0.021639761 0.11292696 0.12481546 -389.31199 0 966100 -389.31199 -389.31199 0.0010024834 0.00078370255 0.0032489805 -0.0010252328 -389.31199 0 966200 -389.31199 -389.31199 0.00022921064 0.0002577659 0.00026683625 0.00016302977 -389.31199 0 966300 -389.31199 -389.31199 -8.464289e-08 -8.1840244e-08 -8.4622484e-08 -8.7465943e-08 -389.31199 0 966400 -389.31199 -389.31199 -7.0476704e-09 -1.6790476e-09 -1.1575962e-08 -7.8880018e-09 -389.31199 0 966500 -389.31199 -389.31199 2.2416207e-09 3.0321869e-09 7.1279201e-10 2.9798831e-09 -389.31199 0 966526 -389.31199 -389.31199 -3.9561913e-10 -9.2058929e-11 -1.1355169e-09 4.0718455e-11 -389.31199 0 Loop time of 0.645693 on 1 procs for 724 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305531442 -389.311993799 -389.311993799 Force two-norm initial, final = 0.782665 1.82488e-12 Force max component initial, final = 0.729615 1.36689e-12 Final line search alpha, max atom move = 1 1.36689e-12 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5139 | 0.5139 | 0.5139 | 0.0 | 79.59 Neigh | 0.051762 | 0.051762 | 0.051762 | 0.0 | 8.02 Comm | 0.020966 | 0.020966 | 0.020966 | 0.0 | 3.25 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.11 Other | | 0.05821 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 114 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 : 966526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966526 -389.41063 -389.41063 -220.32532 -125.21862 -4.9025156 -530.85483 -389.41063 0 966600 -389.4157 -389.4157 -3.1933113 -1.6609226 -2.1136487 -5.8053626 -389.4157 0 966700 -389.41574 -389.41574 -1.9787031 0.24016884 -2.3795574 -3.7967207 -389.41574 0 966800 -389.41574 -389.41574 -2.0147046 -2.2341447 -1.3136819 -2.4962873 -389.41574 0 966900 -389.41574 -389.41574 -0.091497585 0.34717532 -0.74124053 0.11957245 -389.41574 0 967000 -389.41574 -389.41574 -0.0044982312 -0.0019570291 -0.0073677426 -0.0041699218 -389.41574 0 967100 -389.41574 -389.41574 -0.00023547081 -0.00091145127 -0.00032953459 0.00053457342 -389.41574 0 967200 -389.41574 -389.41574 -7.3170484e-05 -0.0001813268 -5.1544625e-05 1.3359978e-05 -389.41574 0 967300 -389.41574 -389.41574 1.2411306e-08 -2.0801272e-07 1.290815e-08 2.3233849e-07 -389.41574 0 967354 -389.41574 -389.41574 -3.0022177e-09 -3.4852961e-09 -3.4970699e-10 -5.1716499e-09 -389.41574 0 Loop time of 0.687963 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 = -389.410632824 -389.415742484 -389.415742484 Force two-norm initial, final = 0.700863 9.46971e-12 Force max component initial, final = 0.639036 6.22685e-12 Final line search alpha, max atom move = 1 6.22685e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56831 | 0.56831 | 0.56831 | 0.0 | 82.61 Neigh | 0.03356 | 0.03356 | 0.03356 | 0.0 | 4.88 Comm | 0.021867 | 0.021867 | 0.021867 | 0.0 | 3.18 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.11 Other | | 0.06329 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 78 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967354 -389.4964 -389.4964 -176.21887 -161.39672 31.066149 -398.32604 -389.4964 0 967400 -389.49955 -389.49955 -1.686664 -2.4346049 -3.6912314 1.0658444 -389.49955 0 967500 -389.49961 -389.49961 -1.9687668 -7.7061468 -0.71917158 2.519018 -389.49961 0 967600 -389.49961 -389.49961 -0.034496736 0.040197698 0.10567326 -0.24936117 -389.49961 0 967700 -389.49961 -389.49961 -0.082608486 0.021934128 -0.095216973 -0.17454261 -389.49961 0 967800 -389.49961 -389.49961 0.0030277786 0.0024465533 0.0038810338 0.0027557487 -389.49961 0 967900 -389.49961 -389.49961 -2.4140353e-06 -1.5749378e-06 -8.7642975e-07 -4.7907383e-06 -389.49961 0 968000 -389.49961 -389.49961 4.2892985e-08 -8.5108798e-07 3.1355613e-07 6.662108e-07 -389.49961 0 968019 -389.49961 -389.49961 -6.6254801e-09 -1.7423578e-08 -1.2498817e-08 1.0045954e-08 -389.49961 0 Loop time of 0.542626 on 1 procs for 665 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 = -389.496404127 -389.499613279 -389.499613279 Force two-norm initial, final = 0.554913 8.54228e-11 Force max component initial, final = 0.479369 2.09646e-11 Final line search alpha, max atom move = 1 2.09646e-11 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45207 | 0.45207 | 0.45207 | 0.0 | 83.31 Neigh | 0.023128 | 0.023128 | 0.023128 | 0.0 | 4.26 Comm | 0.016973 | 0.016973 | 0.016973 | 0.0 | 3.13 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.11 Other | | 0.04974 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 968019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968019 -389.55741 -389.55741 -120.72757 -164.06526 55.615845 -253.73331 -389.55741 0 968100 -389.55897 -389.55897 0.79293467 4.1527946 -4.3776537 2.603663 -389.55897 0 968200 -389.55897 -389.55897 0.15170873 1.0530851 -0.56599358 -0.031965319 -389.55897 0 968300 -389.55897 -389.55897 -0.24428216 -0.30184116 0.12889582 -0.55990114 -389.55897 0 968400 -389.55897 -389.55897 0.091430157 0.12530983 0.085090172 0.063890469 -389.55897 0 968500 -389.55897 -389.55897 -9.5581341e-05 0.00029631888 -7.6362689e-05 -0.00050670022 -389.55897 0 968600 -389.55897 -389.55897 -7.5306027e-05 -7.1513321e-05 -7.7014387e-05 -7.7390372e-05 -389.55897 0 968700 -389.55897 -389.55897 -3.1923477e-09 -5.4027347e-09 -1.0737466e-08 6.5631576e-09 -389.55897 0 968800 -389.55897 -389.55897 -1.7408934e-09 -3.6700312e-10 -2.7582589e-09 -2.0974182e-09 -389.55897 0 968841 -389.55897 -389.55897 -9.1639581e-09 -7.2862827e-09 -1.4603389e-08 -5.6022025e-09 -389.55897 0 Loop time of 0.64881 on 1 procs for 822 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.557410191 -389.558974943 -389.558974943 Force two-norm initial, final = 0.394176 2.14706e-11 Force max component initial, final = 0.305293 1.75648e-11 Final line search alpha, max atom move = 1 1.75648e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55402 | 0.55402 | 0.55402 | 0.0 | 85.39 Neigh | 0.012538 | 0.012538 | 0.012538 | 0.0 | 1.93 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 3.06 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.11 Other | | 0.06151 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968841 -389.59292 -389.59292 -46.479436 -112.61314 65.462729 -92.287898 -389.59292 0 968900 -389.59326 -389.59326 0.70813562 0.17500377 1.617547 0.33185612 -389.59326 0 969000 -389.59326 -389.59326 0.10756773 0.16521233 0.077370464 0.080120414 -389.59326 0 969100 -389.59326 -389.59326 -0.0017246082 -0.0010085679 -0.0027673395 -0.001397917 -389.59326 0 969200 -389.59326 -389.59326 3.9838797e-05 4.5489259e-05 3.7416319e-05 3.6610813e-05 -389.59326 0 969300 -389.59326 -389.59326 8.1540612e-09 2.0966801e-08 1.006759e-07 -9.7180515e-08 -389.59326 0 969374 -389.59326 -389.59326 1.1806805e-09 9.3185911e-10 2.8123074e-09 -2.0212504e-10 -389.59326 0 Loop time of 0.418325 on 1 procs for 533 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 = -389.592924817 -389.593261944 -389.593261944 Force two-norm initial, final = 0.202428 5.58154e-12 Force max component initial, final = 0.135476 3.38253e-12 Final line search alpha, max atom move = 1 3.38253e-12 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35797 | 0.35797 | 0.35797 | 0.0 | 85.57 Neigh | 0.0079679 | 0.0079679 | 0.0079679 | 0.0 | 1.90 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 3.04 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.12 Other | | 0.03908 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969374 -389.60435 -389.60435 6.3180834 -56.563066 66.431943 9.0853731 -389.60435 0 969400 -389.60436 -389.60436 -0.003424711 -0.02330849 -0.0015963765 0.014630733 -389.60436 0 969500 -389.60436 -389.60436 -0.00022279495 -0.001692956 0.010138131 -0.00911356 -389.60436 0 969600 -389.60436 -389.60436 -2.7498674e-05 -1.6643419e-05 -2.9842044e-05 -3.6010558e-05 -389.60436 0 969700 -389.60436 -389.60436 -2.6690964e-07 6.6539243e-08 -1.2466747e-06 3.7940651e-07 -389.60436 0 969766 -389.60436 -389.60436 7.6900126e-10 1.2390705e-08 5.2321379e-09 -1.531584e-08 -389.60436 0 Loop time of 0.297941 on 1 procs for 392 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 = -389.604349709 -389.604364985 -389.604364985 Force two-norm initial, final = 0.106134 2.63094e-11 Force max component initial, final = 0.0799141 1.84242e-11 Final line search alpha, max atom move = 1 1.84242e-11 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25943 | 0.25943 | 0.25943 | 0.0 | 87.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0089664 | 0.0089664 | 0.0089664 | 0.0 | 3.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.12 Other | | 0.02911 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969766 -389.59408 -389.59408 39.176175 -16.43663 65.96681 67.998344 -389.59408 0 969800 -389.59415 -389.59415 0.086630583 0.11120249 0.45323911 -0.30454985 -389.59415 0 969900 -389.59415 -389.59415 0.0029202772 0.22167583 -0.31588518 0.10297017 -389.59415 0 970000 -389.59415 -389.59415 0.17508106 0.24537105 0.12043821 0.15943392 -389.59415 0 970100 -389.59415 -389.59415 0.15947576 0.19015034 0.13928176 0.14899519 -389.59415 0 970176 -389.59415 -389.59415 4.1599775e-05 0.00070652208 -1.7213515e-05 -0.00056450924 -389.59415 0 Loop time of 0.304115 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.594075314 -389.594151744 -389.594151744 Force two-norm initial, final = 0.119121 7.25231e-06 Force max component initial, final = 0.0817991 1.27772e-06 Final line search alpha, max atom move = 1 1.27772e-06 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26033 | 0.26033 | 0.26033 | 0.0 | 85.60 Neigh | 0.005769 | 0.005769 | 0.005769 | 0.0 | 1.90 Comm | 0.0093043 | 0.0093043 | 0.0093043 | 0.0 | 3.06 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.13 Other | | 0.02826 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970176 -389.56563 -389.56563 35.25045 -44.781117 72.825298 77.70717 -389.56563 0 970200 -389.56584 -389.56584 -3.3893078 -5.3877237 -2.6474404 -2.1327595 -389.56584 0 970300 -389.56585 -389.56585 0.13978305 0.13014098 0.10842337 0.18078482 -389.56585 0 970400 -389.56585 -389.56585 0.0016941226 0.0072279955 0.0025030255 -0.0046486532 -389.56585 0 970500 -389.56585 -389.56585 0.00098799493 0.0037003059 0.0011862122 -0.0019225333 -389.56585 0 970600 -389.56585 -389.56585 -1.5074754e-06 3.0061548e-06 1.7017953e-06 -9.2303761e-06 -389.56585 0 970700 -389.56585 -389.56585 -1.4842865e-07 -1.4869692e-07 -1.549565e-07 -1.4163252e-07 -389.56585 0 970763 -389.56585 -389.56585 -3.6224292e-09 1.4838975e-09 1.0824821e-10 -1.2459433e-08 -389.56585 0 Loop time of 0.467872 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.565633539 -389.565845507 -389.565845507 Force two-norm initial, final = 0.149126 2.06806e-11 Force max component initial, final = 0.0934827 1.49885e-11 Final line search alpha, max atom move = 1 1.49885e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39971 | 0.39971 | 0.39971 | 0.0 | 85.43 Neigh | 0.0087857 | 0.0087857 | 0.0087857 | 0.0 | 1.88 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 3.10 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04419 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 970763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970763 -389.52587 -389.52587 22.371434 -79.963479 89.901292 57.17649 -389.52587 0 970800 -389.52616 -389.52616 -0.12806866 -0.047806333 -0.26224883 -0.074150815 -389.52616 0 970900 -389.52617 -389.52617 -0.024751167 0.148112 -0.13581956 -0.086545938 -389.52617 0 971000 -389.52617 -389.52617 0.099361725 -0.040264446 -0.028559162 0.36690878 -389.52617 0 971100 -389.52617 -389.52617 0.0046534766 -0.015051565 -0.012809938 0.041821933 -389.52617 0 971171 -389.52617 -389.52617 0.0066263381 0.0028282938 0.0078755447 0.0091751757 -389.52617 0 Loop time of 0.325137 on 1 procs for 408 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.525865415 -389.526165106 -389.526165106 Force two-norm initial, final = 0.174031 1.53498e-05 Force max component initial, final = 0.108157 1.10381e-05 Final line search alpha, max atom move = 1 1.10381e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28077 | 0.28077 | 0.28077 | 0.0 | 86.35 Neigh | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 0.89 Comm | 0.0096688 | 0.0096688 | 0.0096688 | 0.0 | 2.97 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.12 Other | | 0.03132 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971171 -389.48154 -389.48154 42.520284 -37.634034 96.769561 68.425326 -389.48154 0 971200 -389.4819 -389.4819 -1.3486977 -0.81063162 -0.93850812 -2.2969534 -389.4819 0 971300 -389.4819 -389.4819 0.0036982558 0.0010934238 -0.00055414577 0.010555489 -389.4819 0 971400 -389.4819 -389.4819 -0.00079233976 -0.00014552822 -0.0010734738 -0.0011580173 -389.4819 0 971500 -389.4819 -389.4819 -1.3398793e-05 -5.5978049e-06 -3.8635332e-05 4.0367574e-06 -389.4819 0 971600 -389.4819 -389.4819 -2.7506834e-07 -4.8592699e-07 -2.1635664e-07 -1.229214e-07 -389.4819 0 971700 -389.4819 -389.4819 -9.6995023e-10 -2.4955913e-08 6.0362678e-09 1.6009795e-08 -389.4819 0 971800 -389.4819 -389.4819 -3.725359e-09 -1.3347414e-09 1.3498848e-10 -9.9763241e-09 -389.4819 0 971830 -389.4819 -389.4819 -9.2320717e-09 -1.7026741e-08 -1.0885691e-08 2.1621745e-10 -389.4819 0 Loop time of 0.538668 on 1 procs for 659 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 = -389.481539096 -389.481904047 -389.481904047 Force two-norm initial, final = 0.167405 2.6928e-11 Force max component initial, final = 0.116422 2.04872e-11 Final line search alpha, max atom move = 1 2.04872e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4654 | 0.4654 | 0.4654 | 0.0 | 86.40 Neigh | 0.003685 | 0.003685 | 0.003685 | 0.0 | 0.68 Comm | 0.016239 | 0.016239 | 0.016239 | 0.0 | 3.01 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.03 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.12 Other | | 0.05258 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 971830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971830 -389.43795 -389.43795 123.21085 107.39208 97.89399 164.34648 -389.43795 0 971900 -389.43851 -389.43851 0.82905074 -1.4095411 6.0378805 -2.1411872 -389.43851 0 972000 -389.43851 -389.43851 -0.41733621 -0.50610749 -0.32933987 -0.41656128 -389.43851 0 972100 -389.43851 -389.43851 -0.0085688995 -0.05216385 0.030171228 -0.0037140772 -389.43851 0 972200 -389.43851 -389.43851 -0.00048985295 -0.00050390095 -0.00048109072 -0.00048456718 -389.43851 0 972276 -389.43851 -389.43851 -0.00022431011 -0.00022740343 -0.00026463158 -0.00018089533 -389.43851 0 Loop time of 0.364927 on 1 procs for 446 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.437947877 -389.438508878 -389.438508878 Force two-norm initial, final = 0.276565 4.74384e-07 Force max component initial, final = 0.197734 3.18453e-07 Final line search alpha, max atom move = 1 3.18453e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30195 | 0.30195 | 0.30195 | 0.0 | 82.74 Neigh | 0.017598 | 0.017598 | 0.017598 | 0.0 | 4.82 Comm | 0.011446 | 0.011446 | 0.011446 | 0.0 | 3.14 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.12 Other | | 0.03343 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972276 -389.39911 -389.39911 244.41812 300.37144 97.826269 335.05666 -389.39911 0 972300 -389.40011 -389.40011 6.5719103 11.097448 1.5086841 7.1095993 -389.40011 0 972400 -389.40024 -389.40024 0.50378062 5.416785 -3.060583 -0.84486013 -389.40024 0 972500 -389.40025 -389.40025 0.032953316 0.32821275 -0.1685681 -0.060784703 -389.40025 0 972600 -389.40025 -389.40025 0.0032299899 0.0070084304 0.0010613317 0.0016202075 -389.40025 0 972700 -389.40025 -389.40025 -1.9314183e-05 -2.7977303e-05 -2.3163273e-05 -6.8019738e-06 -389.40025 0 972800 -389.40025 -389.40025 8.9754976e-09 1.1864541e-08 7.5642775e-09 7.4976739e-09 -389.40025 0 972900 -389.40025 -389.40025 -3.5001944e-09 -2.1070318e-09 4.1106663e-09 -1.2504218e-08 -389.40025 0 972948 -389.40025 -389.40025 -8.3994038e-10 -1.753159e-09 3.1047868e-11 -7.9771e-10 -389.40025 0 Loop time of 0.514229 on 1 procs for 672 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 = -389.399107574 -389.400245208 -389.400245208 Force two-norm initial, final = 0.562493 3.1944e-12 Force max component initial, final = 0.403188 2.10973e-12 Final line search alpha, max atom move = 1 2.10973e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43932 | 0.43932 | 0.43932 | 0.0 | 85.43 Neigh | 0.010515 | 0.010515 | 0.010515 | 0.0 | 2.04 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 3.05 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.12 Other | | 0.04795 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972948 -389.36672 -389.36672 289.00056 334.27028 83.098123 449.63328 -389.36672 0 973000 -389.3681 -389.3681 -11.996528 -15.945406 -8.5893591 -11.45482 -389.3681 0 973100 -389.36821 -389.36821 1.076929 -0.20528825 2.1677495 1.2683256 -389.36821 0 973200 -389.36821 -389.36821 0.63394948 0.029798875 1.0431038 0.82894574 -389.36821 0 973300 -389.36821 -389.36821 0.10238675 0.10253522 0.74671794 -0.54209291 -389.36821 0 973400 -389.36821 -389.36821 0.010313383 -0.0010285445 -0.0067164341 0.038685129 -389.36821 0 973500 -389.36821 -389.36821 -6.3179921e-05 -6.3946606e-05 -7.594033e-05 -4.9652828e-05 -389.36821 0 973600 -389.36821 -389.36821 1.3016521e-07 4.6798245e-07 1.1111946e-06 -1.1886815e-06 -389.36821 0 973622 -389.36821 -389.36821 -8.9462444e-08 -1.0079401e-07 -1.1350904e-07 -5.4084285e-08 -389.36821 0 Loop time of 0.534856 on 1 procs for 674 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 = -389.366718463 -389.368211526 -389.368211526 Force two-norm initial, final = 0.68802 2.57178e-10 Force max component initial, final = 0.541232 1.36721e-10 Final line search alpha, max atom move = 1 1.36721e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44275 | 0.44275 | 0.44275 | 0.0 | 82.78 Neigh | 0.0267 | 0.0267 | 0.0267 | 0.0 | 4.99 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 3.14 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.11 Other | | 0.04788 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973622 -389.34218 -389.34218 253.34369 239.03243 49.357873 471.64077 -389.34218 0 973700 -389.3435 -389.3435 1.7100387 1.7418996 0.51977998 2.8684364 -389.3435 0 973800 -389.34353 -389.34353 1.2857789 1.2085509 1.5107374 1.1380485 -389.34353 0 973900 -389.34353 -389.34353 0.69971612 1.0877024 0.12455647 0.88688949 -389.34353 0 974000 -389.34353 -389.34353 -0.057759799 -0.027761245 -0.056402445 -0.089115707 -389.34353 0 974100 -389.34353 -389.34353 0.017233004 0.016147869 0.025759831 0.0097913123 -389.34353 0 974200 -389.34353 -389.34353 0.00021734919 0.00010576225 0.00019492169 0.00035136361 -389.34353 0 974300 -389.34353 -389.34353 -2.1433205e-05 -2.2539864e-05 -2.9616948e-05 -1.2142802e-05 -389.34353 0 974400 -389.34353 -389.34353 -1.6795618e-07 -3.8274486e-07 1.2145497e-09 -1.2233822e-07 -389.34353 0 974500 -389.34353 -389.34353 -3.6194716e-09 -4.9101597e-09 -9.4000298e-11 -5.8542548e-09 -389.34353 0 974520 -389.34353 -389.34353 -5.0460373e-09 -1.8833983e-08 -8.1437738e-10 4.5102487e-09 -389.34353 0 Loop time of 0.712788 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342177805 -389.343529048 -389.343529048 Force two-norm initial, final = 0.643786 2.36454e-11 Force max component initial, final = 0.567933 2.26832e-11 Final line search alpha, max atom move = 1 2.26832e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59851 | 0.59851 | 0.59851 | 0.0 | 83.97 Neigh | 0.0258 | 0.0258 | 0.0258 | 0.0 | 3.62 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 3.08 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.11 Other | | 0.06554 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974520 -389.32501 -389.32501 174.53053 80.075628 14.193382 429.32258 -389.32501 0 974600 -389.32596 -389.32596 10.012638 13.763833 5.1654245 11.108657 -389.32596 0 974700 -389.32597 -389.32597 2.0763926 3.5784481 -0.42658408 3.0773136 -389.32597 0 974800 -389.32597 -389.32597 1.5275834 1.088696 2.0700637 1.4239905 -389.32597 0 974900 -389.32598 -389.32598 0.30962935 0.3453399 0.41614988 0.16739827 -389.32598 0 975000 -389.32598 -389.32598 0.18835897 0.16779574 0.16851616 0.228765 -389.32598 0 975100 -389.32598 -389.32598 0.16728613 0.22427041 0.14702573 0.13056226 -389.32598 0 975200 -389.32598 -389.32598 0.071098221 -0.063045716 0.013864466 0.26247591 -389.32598 0 975300 -389.32598 -389.32598 -0.0011929784 0.0038575623 -0.0036079269 -0.0038285708 -389.32598 0 975400 -389.32598 -389.32598 1.7377517e-06 8.7072421e-06 -7.4520347e-06 3.9580477e-06 -389.32598 0 975500 -389.32598 -389.32598 9.7608373e-08 2.3660404e-07 1.4711273e-08 4.1509809e-08 -389.32598 0 975600 -389.32598 -389.32598 1.1133864e-09 8.4104655e-09 9.2774681e-09 -1.4347774e-08 -389.32598 0 975700 -389.32598 -389.32598 -9.4767109e-11 -4.0829247e-09 -3.0807636e-09 6.879387e-09 -389.32598 0 975706 -389.32598 -389.32598 6.9927734e-09 1.4276729e-08 1.3838522e-08 -7.1369303e-09 -389.32598 0 Loop time of 0.951407 on 1 procs for 1186 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325006342 -389.325975282 -389.325975282 Force two-norm initial, final = 0.528838 2.56759e-11 Force max component initial, final = 0.517144 1.72018e-11 Final line search alpha, max atom move = 1 1.72018e-11 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79432 | 0.79432 | 0.79432 | 0.0 | 83.49 Neigh | 0.035489 | 0.035489 | 0.035489 | 0.0 | 3.73 Comm | 0.031325 | 0.031325 | 0.031325 | 0.0 | 3.29 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.11 Other | | 0.08898 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975706 -389.31367 -389.31367 85.6288 -86.177619 -22.36069 365.42471 -389.31367 0 975800 -389.31437 -389.31437 2.2808967 -0.19575465 -0.090674027 7.1291187 -389.31437 0 975900 -389.31438 -389.31438 0.82869374 0.84724629 0.86079784 0.7780371 -389.31438 0 976000 -389.31438 -389.31438 0.72355903 0.44224431 0.56041037 1.1680224 -389.31438 0 976100 -389.31438 -389.31438 -0.0068514747 0.0090390753 -0.086497569 0.056904069 -389.31438 0 976200 -389.31438 -389.31438 -0.0056351319 -0.0084186389 -0.0048805365 -0.0036062204 -389.31438 0 976300 -389.31438 -389.31438 -0.00094652322 -0.00096300735 -0.00094065668 -0.00093590564 -389.31438 0 976400 -389.31438 -389.31438 -0.00033514183 -0.00037480779 -0.00030924643 -0.00032137127 -389.31438 0 976500 -389.31438 -389.31438 3.5411884e-07 3.9470166e-07 3.9466949e-07 2.7298538e-07 -389.31438 0 976600 -389.31438 -389.31438 -1.6225459e-08 -5.2007291e-09 -2.0974039e-08 -2.2501609e-08 -389.31438 0 976637 -389.31438 -389.31438 -1.1042498e-09 -1.5407339e-09 -1.544546e-10 -1.617561e-09 -389.31438 0 Loop time of 0.746152 on 1 procs for 931 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313670932 -389.314375674 -389.314375674 Force two-norm initial, final = 0.455081 3.11894e-12 Force max component initial, final = 0.440276 1.94816e-12 Final line search alpha, max atom move = 1 1.94816e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62743 | 0.62743 | 0.62743 | 0.0 | 84.09 Neigh | 0.022594 | 0.022594 | 0.022594 | 0.0 | 3.03 Comm | 0.024343 | 0.024343 | 0.024343 | 0.0 | 3.26 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.03 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.12 Other | | 0.0707 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976637 -389.30724 -389.30724 16.871073 -199.14545 -45.144982 294.90365 -389.30724 0 976700 -389.30776 -389.30776 4.8401623 5.0587404 5.3241014 4.1376451 -389.30776 0 976800 -389.30777 -389.30777 4.6803263 6.4478584 4.6098972 2.9832235 -389.30777 0 976900 -389.30778 -389.30778 -0.25320664 0.029189211 0.14777176 -0.93658088 -389.30778 0 977000 -389.30778 -389.30778 -2.3551729 -2.7367253 -1.7581481 -2.5706452 -389.30778 0 977100 -389.30778 -389.30778 -0.0011218656 0.00061822429 -0.0017781898 -0.0022056312 -389.30778 0 977192 -389.30778 -389.30778 -0.0001822005 -0.00016752692 -0.00030654884 -7.252574e-05 -389.30778 0 Loop time of 0.44114 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307244352 -389.30777782 -389.30777782 Force two-norm initial, final = 0.434222 4.33632e-07 Force max component initial, final = 0.355354 3.69439e-07 Final line search alpha, max atom move = 1 3.69439e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36 | 0.36 | 0.36 | 0.0 | 81.61 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 5.85 Comm | 0.014736 | 0.014736 | 0.014736 | 0.0 | 3.34 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.04004 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977192 -389.307 -389.307 -12.574694 -190.3015 -50.286378 202.8638 -389.307 0 977200 -389.30721 -389.30721 0.10331369 2.2699184 -5.7245278 3.7645505 -389.30721 0 977300 -389.30731 -389.30731 7.190569 9.7367177 2.9721289 8.8628603 -389.30731 0 977400 -389.30732 -389.30732 -5.3589288 -3.7971909 -7.8257843 -4.4538111 -389.30732 0 977500 -389.30733 -389.30733 -2.9120054 -1.8385247 -5.4536915 -1.4437999 -389.30733 0 977600 -389.30733 -389.30733 0.0061610119 0.0077911008 0.012574995 -0.0018830604 -389.30733 0 977700 -389.30733 -389.30733 -0.00023337554 -0.0019636742 0.00076421751 0.00049933009 -389.30733 0 977727 -389.30733 -389.30733 0.00011104496 0.0001569278 8.6726195e-05 8.9480873e-05 -389.30733 0 Loop time of 0.450066 on 1 procs for 535 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307003741 -389.307328949 -389.307328949 Force two-norm initial, final = 0.34346 2.44832e-07 Force max component initial, final = 0.244458 1.89162e-07 Final line search alpha, max atom move = 1 1.89162e-07 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35945 | 0.35945 | 0.35945 | 0.0 | 79.87 Neigh | 0.034442 | 0.034442 | 0.034442 | 0.0 | 7.65 Comm | 0.015531 | 0.015531 | 0.015531 | 0.0 | 3.45 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.10 Other | | 0.04007 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977727 -389.31378 -389.31378 -47.703433 -155.35331 -48.332174 60.575182 -389.31378 0 977800 -389.31406 -389.31406 -0.32945812 -0.44165555 -0.26172927 -0.28498955 -389.31406 0 977900 -389.31406 -389.31406 -5.2629756e-05 -0.0028627301 1.7763646e-05 0.0026870772 -389.31406 0 978000 -389.31406 -389.31406 -1.3331092e-05 -5.071493e-05 2.3322909e-05 -1.2601256e-05 -389.31406 0 978044 -389.31406 -389.31406 -8.3323114e-06 -9.4708054e-06 -7.3115803e-06 -8.2145484e-06 -389.31406 0 Loop time of 0.234748 on 1 procs for 317 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313776658 -389.314056919 -389.314056919 Force two-norm initial, final = 0.21774 1.75501e-08 Force max component initial, final = 0.187208 1.14144e-08 Final line search alpha, max atom move = 1 1.14144e-08 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20051 | 0.20051 | 0.20051 | 0.0 | 85.42 Neigh | 0.0043073 | 0.0043073 | 0.0043073 | 0.0 | 1.83 Comm | 0.0075974 | 0.0075974 | 0.0075974 | 0.0 | 3.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.14 Other | | 0.02195 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978044 -389.32708 -389.32708 -65.785357 -116.321 -47.900324 -33.134753 -389.32708 0 978100 -389.32743 -389.32743 4.5875582 7.7605433 -3.4423552 9.4444866 -389.32743 0 978200 -389.32744 -389.32744 0.48362572 5.7243057 -1.6902411 -2.5831874 -389.32744 0 978300 -389.32744 -389.32744 -0.16869906 -0.61868048 -0.064564813 0.17714811 -389.32744 0 978400 -389.32744 -389.32744 -0.027985357 0.037379385 -0.072600904 -0.048734552 -389.32744 0 978500 -389.32744 -389.32744 -0.0010436249 -0.006649079 0.0098676098 -0.0063494054 -389.32744 0 978600 -389.32744 -389.32744 -7.550687e-05 -6.6659293e-05 -9.9331317e-05 -6.0530001e-05 -389.32744 0 978700 -389.32744 -389.32744 -6.175646e-07 2.8306382e-06 -1.4433981e-06 -3.2399339e-06 -389.32744 0 978800 -389.32744 -389.32744 -8.235215e-09 -3.9219336e-09 -1.703349e-08 -3.7502211e-09 -389.32744 0 978828 -389.32744 -389.32744 -2.3648002e-08 -2.1914709e-08 -1.6675056e-08 -3.2354241e-08 -389.32744 0 Loop time of 0.613932 on 1 procs for 784 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.327082807 -389.32743859 -389.32743859 Force two-norm initial, final = 0.169019 5.73078e-11 Force max component initial, final = 0.140161 3.89814e-11 Final line search alpha, max atom move = 1 3.89814e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52073 | 0.52073 | 0.52073 | 0.0 | 84.82 Neigh | 0.013644 | 0.013644 | 0.013644 | 0.0 | 2.22 Comm | 0.019811 | 0.019811 | 0.019811 | 0.0 | 3.23 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.11 Other | | 0.0589 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978828 -389.34327 -389.34327 -83.392751 -113.41888 -46.863006 -89.896363 -389.34327 0 978900 -389.34365 -389.34365 -5.8646548 -1.8411445 -11.61403 -4.1387897 -389.34365 0 979000 -389.34366 -389.34366 -0.51147598 -0.42467805 -0.85046243 -0.25928747 -389.34366 0 979100 -389.34366 -389.34366 0.009275102 0.031742052 -0.050656158 0.046739412 -389.34366 0 979185 -389.34366 -389.34366 0.00022349837 0.00022642294 0.000223933 0.00022013917 -389.34366 0 Loop time of 0.306456 on 1 procs for 357 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.343265266 -389.343664479 -389.343664479 Force two-norm initial, final = 0.192711 9.19501e-07 Force max component initial, final = 0.136645 2.72768e-07 Final line search alpha, max atom move = 0.5 1.36384e-07 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23848 | 0.23848 | 0.23848 | 0.0 | 77.82 Neigh | 0.029863 | 0.029863 | 0.029863 | 0.0 | 9.74 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 3.50 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.12 Other | | 0.02697 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979185 -389.35587 -389.35587 -62.221084 -69.312474 -36.85049 -80.500288 -389.35587 0 979200 -389.35602 -389.35602 -4.2630063 -14.22131 13.494351 -12.06206 -389.35602 0 979300 -389.35607 -389.35607 -0.59303941 -0.35758255 -0.74782195 -0.67371372 -389.35607 0 979400 -389.35607 -389.35607 -0.11207739 -0.16464359 -0.15201068 -0.019577897 -389.35607 0 979500 -389.35607 -389.35607 -0.32253196 -0.32509372 -0.34102226 -0.3014799 -389.35607 0 979600 -389.35607 -389.35607 -0.01602473 -0.21388302 0.016547048 0.14926178 -389.35607 0 979700 -389.35607 -389.35607 -6.8279345e-05 -0.00028339664 0.00045353189 -0.00037497328 -389.35607 0 979800 -389.35607 -389.35607 -2.5334192e-06 -1.7884844e-05 1.5038562e-05 -4.7539756e-06 -389.35607 0 979900 -389.35607 -389.35607 1.9061533e-07 6.8900252e-07 4.0978431e-07 -5.2694083e-07 -389.35607 0 980000 -389.35607 -389.35607 -8.0211637e-08 -1.1016755e-07 -1.5726069e-07 2.679333e-08 -389.35607 0 980100 -389.35607 -389.35607 2.3290196e-09 -2.8567438e-09 2.6211625e-09 7.2226401e-09 -389.35607 0 980135 -389.35607 -389.35607 -8.0999353e-10 -8.9503799e-10 -6.9102159e-10 -8.4392101e-10 -389.35607 0 Loop time of 0.722094 on 1 procs for 950 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 = -389.355865186 -389.35607208 -389.35607208 Force two-norm initial, final = 0.141311 1.9123e-12 Force max component initial, final = 0.0969685 1.07803e-12 Final line search alpha, max atom move = 1 1.07803e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62019 | 0.62019 | 0.62019 | 0.0 | 85.89 Neigh | 0.0086203 | 0.0086203 | 0.0086203 | 0.0 | 1.19 Comm | 0.023068 | 0.023068 | 0.023068 | 0.0 | 3.19 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.12 Other | | 0.06915 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980135 -389.35901 -389.35901 -0.40494073 30.264522 -23.031628 -8.4477162 -389.35901 0 980200 -389.35901 -389.35901 0.063635514 0.12110221 0.0051084838 0.064695845 -389.35901 0 980300 -389.35901 -389.35901 0.0064060649 0.014975546 0.0033544123 0.00088823634 -389.35901 0 980389 -389.35901 -389.35901 -0.0002059127 -0.00027634134 -0.00016014714 -0.00018124963 -389.35901 0 Loop time of 0.191423 on 1 procs for 254 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 = -389.359008225 -389.359011526 -389.359011526 Force two-norm initial, final = 0.0470511 4.50778e-07 Force max component initial, final = 0.0364511 3.32811e-07 Final line search alpha, max atom move = 1 3.32811e-07 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16499 | 0.16499 | 0.16499 | 0.0 | 86.19 Neigh | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.80 Comm | 0.0059035 | 0.0059035 | 0.0059035 | 0.0 | 3.08 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.02 Modify | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.11 Other | | 0.01875 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980389 -389.34936 -389.34936 53.449141 112.55273 -16.392181 64.186871 -389.34936 0 980400 -389.34947 -389.34947 31.435772 32.618533 29.80081 31.887973 -389.34947 0 980500 -389.3495 -389.3495 1.9301076 3.7121501 -0.78341168 2.8615845 -389.3495 0 980600 -389.34951 -389.34951 0.8882151 0.80121962 0.23081256 1.6326131 -389.34951 0 980700 -389.34951 -389.34951 1.1724306 2.1914715 1.0157089 0.31011131 -389.34951 0 980800 -389.34951 -389.34951 0.001245856 -0.001817883 0.0093733582 -0.0038179071 -389.34951 0 980838 -389.34951 -389.34951 0.0094113839 0.025448695 -0.018181147 0.020966603 -389.34951 0 Loop time of 0.338423 on 1 procs for 449 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349357679 -389.349506443 -389.349506443 Force two-norm initial, final = 0.160873 4.58576e-05 Force max component initial, final = 0.13556 3.06509e-05 Final line search alpha, max atom move = 1 3.06509e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28718 | 0.28718 | 0.28718 | 0.0 | 84.86 Neigh | 0.0076191 | 0.0076191 | 0.0076191 | 0.0 | 2.25 Comm | 0.010615 | 0.010615 | 0.010615 | 0.0 | 3.14 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.03 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.11 Other | | 0.03252 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980838 -389.32578 -389.32578 95.135306 167.04937 -5.3988214 123.75537 -389.32578 0 980900 -389.32637 -389.32637 5.8684369 1.4671538 17.542923 -1.4047663 -389.32637 0 981000 -389.32638 -389.32638 3.8591423 3.0299364 4.9238269 3.6236635 -389.32638 0 981100 -389.32639 -389.32639 1.8462894 2.2814501 0.14667403 3.110744 -389.32639 0 981200 -389.32639 -389.32639 3.4852657 3.681312 3.5392337 3.2352514 -389.32639 0 981300 -389.32639 -389.32639 0.061102508 -0.0074466953 -0.077310397 0.26806462 -389.32639 0 981400 -389.32639 -389.32639 -6.6805835e-06 -0.00019857855 -6.8774712e-05 0.00024731151 -389.32639 0 981500 -389.32639 -389.32639 -1.2818336e-05 -2.0000027e-05 4.1720211e-05 -6.0175193e-05 -389.32639 0 981600 -389.32639 -389.32639 -3.9541095e-07 -2.7581083e-07 -6.5379573e-07 -2.5662629e-07 -389.32639 0 981700 -389.32639 -389.32639 3.701611e-08 1.0096917e-07 3.5652959e-08 -2.5573799e-08 -389.32639 0 981752 -389.32639 -389.32639 2.8625695e-09 -7.4895775e-10 7.8103483e-10 8.5556315e-09 -389.32639 0 Loop time of 0.692729 on 1 procs for 914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.325782406 -389.326394351 -389.326394351 Force two-norm initial, final = 0.260481 1.04975e-11 Force max component initial, final = 0.201218 1.03057e-11 Final line search alpha, max atom move = 1 1.03057e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58115 | 0.58115 | 0.58115 | 0.0 | 83.89 Neigh | 0.02365 | 0.02365 | 0.02365 | 0.0 | 3.41 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 3.15 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00082064 | 0.00082064 | 0.00082064 | 0.0 | 0.12 Other | | 0.06509 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 981752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981752 -389.28745 -389.28745 123.66989 182.16214 11.233726 177.6138 -389.28745 0 981800 -389.28877 -389.28877 -5.6398707 20.342887 -23.599024 -13.663475 -389.28877 0 981900 -389.28882 -389.28882 0.70613865 2.9973368 2.0447577 -2.9236785 -389.28882 0 982000 -389.28882 -389.28882 0.017722001 -1.4220558 0.12427341 1.3509484 -389.28882 0 982100 -389.28882 -389.28882 0.1004852 -0.048610283 0.06329465 0.28677124 -389.28882 0 982199 -389.28882 -389.28882 -4.4019449e-05 -0.00018460193 0.00010953808 -5.69945e-05 -389.28882 0 Loop time of 0.325878 on 1 procs for 447 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 = -389.287452005 -389.288818551 -389.288818551 Force two-norm initial, final = 0.328402 6.68823e-07 Force max component initial, final = 0.219467 2.22447e-07 Final line search alpha, max atom move = 1 2.22447e-07 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27646 | 0.27646 | 0.27646 | 0.0 | 84.84 Neigh | 0.0082242 | 0.0082242 | 0.0082242 | 0.0 | 2.52 Comm | 0.010134 | 0.010134 | 0.010134 | 0.0 | 3.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.12 Other | | 0.0306 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982199 -389.23341 -389.23341 138.96547 156.77431 37.34333 222.77878 -389.23341 0 982200 -389.23345 -389.23345 -76.386083 -68.081543 -136.13471 -24.941997 -389.23345 0 982300 -389.23592 -389.23592 0.57844411 1.2184233 0.35296327 0.16394576 -389.23592 0 982400 -389.23593 -389.23593 -0.023239573 -0.16247552 -0.0074543119 0.10021111 -389.23593 0 982500 -389.23593 -389.23593 -0.041719449 0.086354875 0.049761232 -0.26127445 -389.23593 0 982600 -389.23593 -389.23593 -4.5492405e-05 0.0011852579 0.00055343821 -0.0018751733 -389.23593 0 982700 -389.23593 -389.23593 5.3928829e-08 -5.4120527e-06 5.1655949e-06 4.0824435e-07 -389.23593 0 982800 -389.23593 -389.23593 1.1286224e-09 1.8439096e-09 2.4669458e-08 -2.31275e-08 -389.23593 0 982894 -389.23593 -389.23593 -1.6026721e-09 6.0513602e-09 -3.4107346e-09 -7.4486421e-09 -389.23593 0 Loop time of 0.533276 on 1 procs for 695 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.233414424 -389.235928114 -389.235928114 Force two-norm initial, final = 0.372726 1.31186e-11 Force max component initial, final = 0.268468 8.97649e-12 Final line search alpha, max atom move = 1 8.97649e-12 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43279 | 0.43279 | 0.43279 | 0.0 | 81.16 Neigh | 0.034009 | 0.034009 | 0.034009 | 0.0 | 6.38 Comm | 0.017536 | 0.017536 | 0.017536 | 0.0 | 3.29 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.11 Other | | 0.0482 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982894 -389.16433 -389.16433 108.25133 65.283057 52.094238 207.3767 -389.16433 0 982900 -389.16699 -389.16699 28.107585 28.188353 35.394876 20.739527 -389.16699 0 983000 -389.16747 -389.16747 -0.25070747 -0.30923279 -0.059132505 -0.38375712 -389.16747 0 983100 -389.16747 -389.16747 0.022773965 0.22161714 -0.14818346 -0.005111789 -389.16747 0 983200 -389.16747 -389.16747 -0.042635647 -0.043473024 -0.034023636 -0.050410282 -389.16747 0 983300 -389.16747 -389.16747 -0.00079709367 -0.0020761147 -0.00093588573 0.00062071943 -389.16747 0 983400 -389.16747 -389.16747 -1.1249479e-08 -9.3949806e-08 1.7267372e-08 4.2933996e-08 -389.16747 0 983478 -389.16747 -389.16747 -2.0909797e-09 -1.0299776e-08 -9.9335359e-09 1.3960373e-08 -389.16747 0 Loop time of 0.427635 on 1 procs for 584 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.164332514 -389.167469118 -389.167469118 Force two-norm initial, final = 0.337553 4.1866e-11 Force max component initial, final = 0.249972 1.68281e-11 Final line search alpha, max atom move = 1 1.68281e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35863 | 0.35863 | 0.35863 | 0.0 | 83.86 Neigh | 0.015426 | 0.015426 | 0.015426 | 0.0 | 3.61 Comm | 0.013613 | 0.013613 | 0.013613 | 0.0 | 3.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.03 Modify | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.12 Other | | 0.03935 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983478 -389.08085 -389.08085 90.855969 -23.181447 68.356312 227.39304 -389.08085 0 983500 -389.08451 -389.08451 -7.8338233 -1.7792314 -7.1390006 -14.583238 -389.08451 0 983600 -389.0846 -389.0846 10.023538 9.3082561 10.181359 10.580998 -389.0846 0 983700 -389.08461 -389.08461 0.53652606 0.80914819 0.63819034 0.16223964 -389.08461 0 983800 -389.08461 -389.08461 -0.011797107 -0.02150703 -0.014423711 0.00053941979 -389.08461 0 983866 -389.08461 -389.08461 0.00039143993 0.00039295538 0.0005055257 0.0002758387 -389.08461 0 Loop time of 0.332282 on 1 procs for 388 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.08084507 -389.084605654 -389.084605654 Force two-norm initial, final = 0.364885 1.33769e-06 Force max component initial, final = 0.274155 6.09473e-07 Final line search alpha, max atom move = 1 6.09473e-07 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26268 | 0.26268 | 0.26268 | 0.0 | 79.05 Neigh | 0.027704 | 0.027704 | 0.027704 | 0.0 | 8.34 Comm | 0.011024 | 0.011024 | 0.011024 | 0.0 | 3.32 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.02 Modify | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.11 Other | | 0.03044 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983866 -388.98787 -388.98787 132.33945 -24.724969 87.841865 333.90145 -388.98787 0 983900 -388.99236 -388.99236 13.503703 2.9691213 10.729195 26.812791 -388.99236 0 984000 -388.99254 -388.99254 0.032825759 0.34564954 -0.77309883 0.52592657 -388.99254 0 984100 -388.99254 -388.99254 -0.31153437 -0.37025155 -0.23008836 -0.33426321 -388.99254 0 984200 -388.99254 -388.99254 0.00029283308 0.0093194526 -0.0042351828 -0.0042057705 -388.99254 0 984300 -388.99254 -388.99254 1.2155524e-07 2.7645169e-06 3.5705194e-06 -5.9703706e-06 -388.99254 0 984400 -388.99254 -388.99254 -2.9149811e-10 1.3552802e-08 -1.2232404e-08 -2.1948924e-09 -388.99254 0 984475 -388.99254 -388.99254 7.2833746e-10 6.6908056e-10 4.6292744e-09 -3.1133426e-09 -388.99254 0 Loop time of 0.50241 on 1 procs for 609 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 = -388.987871363 -388.992537038 -388.992537038 Force two-norm initial, final = 0.482478 7.64809e-12 Force max component initial, final = 0.402645 5.58281e-12 Final line search alpha, max atom move = 1 5.58281e-12 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40668 | 0.40668 | 0.40668 | 0.0 | 80.95 Neigh | 0.032012 | 0.032012 | 0.032012 | 0.0 | 6.37 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 3.28 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.11 Other | | 0.04656 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 82 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984475 -388.89342 -388.89342 187.95195 19.959617 95.236885 448.65935 -388.89342 0 984500 -388.89843 -388.89843 -90.055921 -104.0398 -84.006544 -82.121416 -388.89843 0 984600 -388.89886 -388.89886 0.477266 1.7778787 -0.51793036 0.17184962 -388.89886 0 984700 -388.89886 -388.89886 0.5379199 -0.88336595 1.154827 1.3422987 -388.89886 0 984800 -388.89886 -388.89886 0.38816664 0.7506197 -0.33080412 0.74468434 -388.89886 0 984900 -388.89886 -388.89886 0.0088796028 0.0091012744 0.014030191 0.0035073425 -388.89886 0 985000 -388.89886 -388.89886 -0.00013468047 -0.00016290543 -0.00013294216 -0.00010819383 -388.89886 0 985100 -388.89886 -388.89886 9.377066e-06 8.8707032e-06 1.0046366e-05 9.214129e-06 -388.89886 0 985200 -388.89886 -388.89886 -9.5327355e-09 -1.175635e-08 -1.3869713e-08 -2.9721435e-09 -388.89886 0 985300 -388.89886 -388.89886 -8.3806267e-10 -1.3058919e-09 -3.1198713e-10 -8.9630893e-10 -388.89886 0 985360 -388.89886 -388.89886 1.7311199e-10 -5.2609806e-10 2.6528509e-10 7.8014895e-10 -388.89886 0 Loop time of 0.686134 on 1 procs for 885 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 = -388.893418885 -388.898858666 -388.898858666 Force two-norm initial, final = 0.605241 1.96821e-12 Force max component initial, final = 0.541187 9.40984e-13 Final line search alpha, max atom move = 1 9.40984e-13 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56656 | 0.56656 | 0.56656 | 0.0 | 82.57 Neigh | 0.035422 | 0.035422 | 0.035422 | 0.0 | 5.16 Comm | 0.021843 | 0.021843 | 0.021843 | 0.0 | 3.18 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.12 Other | | 0.06126 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985360 -388.80491 -388.80491 209.37172 44.663135 86.866348 496.58567 -388.80491 0 985400 -388.81043 -388.81043 0.028258921 8.681082 9.0154642 -17.611769 -388.81043 0 985500 -388.81059 -388.81059 4.5737815 5.133509 3.824647 4.7631886 -388.81059 0 985600 -388.81059 -388.81059 0.18055163 -1.5255428 1.9364727 0.13072504 -388.81059 0 985700 -388.81059 -388.81059 0.24802552 -0.98743185 1.1786432 0.55286524 -388.81059 0 985800 -388.81059 -388.81059 -0.028605689 -0.024917804 -0.031592292 -0.02930697 -388.81059 0 985844 -388.81059 -388.81059 -0.001463185 -0.0012794641 -0.002089643 -0.0010204479 -388.81059 0 Loop time of 0.408593 on 1 procs for 484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.80491102 -388.810591101 -388.810591101 Force two-norm initial, final = 0.65387 7.32289e-06 Force max component initial, final = 0.599255 2.52279e-06 Final line search alpha, max atom move = 1 2.52279e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32883 | 0.32883 | 0.32883 | 0.0 | 80.48 Neigh | 0.029274 | 0.029274 | 0.029274 | 0.0 | 7.16 Comm | 0.013319 | 0.013319 | 0.013319 | 0.0 | 3.26 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.11 Other | | 0.03661 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985844 -388.81807 -388.81807 -119.83641 -33.64007 -108.14835 -217.72082 -388.81807 0 985900 -388.8186 -388.8186 -15.818746 -23.73259 -17.5763 -6.1473486 -388.8186 0 986000 -388.81865 -388.81865 12.634935 20.048015 16.528617 1.3281742 -388.81865 0 986100 -388.81866 -388.81866 -2.9071904 -1.8492148 -1.8078717 -5.0644848 -388.81866 0 986200 -388.81866 -388.81866 0.14223865 -0.35230289 -0.25832011 1.0373389 -388.81866 0 986300 -388.81866 -388.81866 -0.009053639 -0.0087781244 -0.0075080186 -0.010874774 -388.81866 0 986328 -388.81866 -388.81866 -0.0022787294 -0.0015746358 -0.0056794254 0.00041787316 -388.81866 0 Loop time of 0.491739 on 1 procs for 484 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.818072725 -388.818657045 -388.818657045 Force two-norm initial, final = 0.300886 1.69996e-05 Force max component initial, final = 0.262869 6.85602e-06 Final line search alpha, max atom move = 1 6.85602e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32934 | 0.32934 | 0.32934 | 0.0 | 66.97 Neigh | 0.106 | 0.106 | 0.106 | 0.0 | 21.56 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 3.78 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.09 Other | | 0.03727 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 264 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 : 986328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986328 -388.73322 -388.73322 181.39287 30.87218 31.456783 481.84963 -388.73322 0 986400 -388.73885 -388.73885 -0.24913662 2.0095501 -0.68372434 -2.0732356 -388.73885 0 986500 -388.7389 -388.7389 -1.7157926 -2.1506364 -1.563621 -1.4331203 -388.7389 0 986600 -388.7389 -388.7389 -0.099247987 -0.06076548 -0.10530354 -0.13167494 -388.7389 0 986700 -388.7389 -388.7389 0.036208997 -0.042510546 -0.011718555 0.16285609 -388.7389 0 986800 -388.7389 -388.7389 -0.0007355973 -0.00073633448 -0.00070454997 -0.00076590745 -388.7389 0 986900 -388.7389 -388.7389 2.1156955e-06 1.3706382e-06 2.5244425e-06 2.4520057e-06 -388.7389 0 986941 -388.7389 -388.7389 3.3861933e-07 1.7528372e-06 -1.2218616e-06 4.8488242e-07 -388.7389 0 Loop time of 0.508694 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.733219172 -388.738899906 -388.738899906 Force two-norm initial, final = 0.623641 2.66144e-09 Force max component initial, final = 0.581623 2.11722e-09 Final line search alpha, max atom move = 1 2.11722e-09 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40903 | 0.40903 | 0.40903 | 0.0 | 80.41 Neigh | 0.036793 | 0.036793 | 0.036793 | 0.0 | 7.23 Comm | 0.016457 | 0.016457 | 0.016457 | 0.0 | 3.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.11 Other | | 0.04574 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 89 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986941 -388.66921 -388.66921 226.605 133.33727 50.067144 496.41059 -388.66921 0 987000 -388.67594 -388.67594 19.596337 10.178321 -6.6648452 55.275537 -388.67594 0 987100 -388.67624 -388.67624 0.53015116 1.3632908 0.39543512 -0.16827244 -388.67624 0 987200 -388.67624 -388.67624 1.9292791 1.1116474 1.7267331 2.9494569 -388.67624 0 987300 -388.67624 -388.67624 0.40097594 0.59919827 0.21716831 0.38656124 -388.67624 0 987400 -388.67624 -388.67624 0.0027499499 -0.17626122 0.14708704 0.037424025 -388.67624 0 987500 -388.67624 -388.67624 -0.0029772503 -0.0035367461 -0.0028745078 -0.002520497 -388.67624 0 987600 -388.67624 -388.67624 5.6648415e-06 3.3815044e-05 1.1196841e-06 -1.7940204e-05 -388.67624 0 987700 -388.67624 -388.67624 2.7167734e-07 2.8052486e-07 3.6706851e-07 1.6743866e-07 -388.67624 0 987765 -388.67624 -388.67624 3.2946958e-08 1.2379105e-07 5.0770544e-08 -7.5720725e-08 -388.67624 0 Loop time of 0.678824 on 1 procs for 824 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 = -388.669212079 -388.676241029 -388.676241029 Force two-norm initial, final = 0.658977 1.86227e-10 Force max component initial, final = 0.599541 1.49632e-10 Final line search alpha, max atom move = 1 1.49632e-10 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54119 | 0.54119 | 0.54119 | 0.0 | 79.72 Neigh | 0.054262 | 0.054262 | 0.054262 | 0.0 | 7.99 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 3.29 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.11 Other | | 0.06019 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 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 : 987765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987765 -388.62853 -388.62853 250.93315 236.17543 62.302624 454.32139 -388.62853 0 987800 -388.63527 -388.63527 -79.632785 -91.253845 -67.999005 -79.645504 -388.63527 0 987900 -388.63634 -388.63634 -19.896245 -11.326071 -28.868903 -19.493762 -388.63634 0 988000 -388.63636 -388.63636 0.34990205 1.346376 -1.3424455 1.0457757 -388.63636 0 988100 -388.63636 -388.63636 -0.21388765 0.083083451 -0.21156741 -0.51317898 -388.63636 0 988200 -388.63636 -388.63636 0.050234178 -0.063878319 0.57595456 -0.36137371 -388.63636 0 988300 -388.63636 -388.63636 1.931688e-05 7.3514396e-05 -0.0003542586 0.00033869485 -388.63636 0 988400 -388.63636 -388.63636 1.3679718e-05 0.00043120572 -0.00030637899 -8.3787576e-05 -388.63636 0 988500 -388.63636 -388.63636 -3.2867719e-06 -1.0152621e-06 -4.0505499e-06 -4.7945036e-06 -388.63636 0 988501 -388.63636 -388.63636 3.450246e-08 5.6446989e-07 -2.2627656e-06 1.8018031e-06 -388.63636 0 Loop time of 0.634462 on 1 procs for 736 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 = -388.628528135 -388.636363566 -388.636363566 Force two-norm initial, final = 0.650481 4.00006e-09 Force max component initial, final = 0.549173 2.73869e-09 Final line search alpha, max atom move = 1 2.73869e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51099 | 0.51099 | 0.51099 | 0.0 | 80.54 Neigh | 0.042905 | 0.042905 | 0.042905 | 0.0 | 6.76 Comm | 0.020837 | 0.020837 | 0.020837 | 0.0 | 3.28 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.03 Modify | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.11 Other | | 0.05888 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988501 -388.61221 -388.61221 253.38984 321.84612 68.15886 370.16455 -388.61221 0 988600 -388.61785 -388.61785 -9.2006345 16.955193 -18.526382 -26.030715 -388.61785 0 988700 -388.61797 -388.61797 1.6960962 3.1939914 0.40180087 1.4924964 -388.61797 0 988800 -388.61797 -388.61797 1.6591968 0.54150596 4.2323489 0.20373554 -388.61797 0 988900 -388.61797 -388.61797 -0.28940326 -0.28930768 -0.28640493 -0.29249717 -388.61797 0 989000 -388.61797 -388.61797 -0.0012237125 -0.002256094 -0.0010278162 -0.00038722722 -388.61797 0 989100 -388.61797 -388.61797 -0.0080947846 -0.0091153736 -0.0075397678 -0.0076292125 -388.61797 0 989200 -388.61797 -388.61797 -0.00034871926 -0.00028008454 0.00019326166 -0.0009593349 -388.61797 0 989300 -388.61797 -388.61797 2.2644288e-06 2.3489547e-06 2.1992379e-06 2.2450937e-06 -388.61797 0 989400 -388.61797 -388.61797 -1.1870267e-08 -4.1487106e-09 1.0162284e-09 -3.2478318e-08 -388.61797 0 989456 -388.61797 -388.61797 1.1363914e-09 -6.3251357e-09 3.6730835e-09 6.0612265e-09 -388.61797 0 Loop time of 0.779001 on 1 procs for 955 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 = -388.612211602 -388.617969495 -388.617969495 Force two-norm initial, final = 0.616993 1.21154e-11 Force max component initial, final = 0.447955 7.66043e-12 Final line search alpha, max atom move = 1 7.66043e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64357 | 0.64357 | 0.64357 | 0.0 | 82.61 Neigh | 0.036677 | 0.036677 | 0.036677 | 0.0 | 4.71 Comm | 0.024802 | 0.024802 | 0.024802 | 0.0 | 3.18 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00085068 | 0.00085068 | 0.00085068 | 0.0 | 0.11 Other | | 0.07293 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 96 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 989456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989456 -388.60887 -388.60887 195.1149 306.52171 45.419836 233.40314 -388.60887 0 989500 -388.61078 -388.61078 -9.5783088 -37.72486 2.7923916 6.1975416 -388.61078 0 989600 -388.61112 -388.61112 3.1359316 2.062518 3.0910635 4.2542133 -388.61112 0 989700 -388.61113 -388.61113 1.6496298 2.4012294 1.2910212 1.2566387 -388.61113 0 989800 -388.61113 -388.61113 0.44383893 0.74457724 -0.52278715 1.1097267 -388.61113 0 989900 -388.61113 -388.61113 0.27837712 0.26798218 0.29076024 0.27638894 -388.61113 0 990000 -388.61113 -388.61113 -0.037725317 -0.0075302738 -0.11745515 0.011809471 -388.61113 0 990100 -388.61113 -388.61113 0.0028521 0.015814621 -0.0073194931 6.1171952e-05 -388.61113 0 990200 -388.61113 -388.61113 0.0013032548 0.0018726546 0.0021580832 -0.00012097361 -388.61113 0 990300 -388.61113 -388.61113 4.990565e-08 9.1151761e-08 -1.4797412e-09 6.0044929e-08 -388.61113 0 990400 -388.61113 -388.61113 -3.4401757e-08 -3.4417692e-08 -3.3915137e-08 -3.4872442e-08 -388.61113 0 990409 -388.61113 -388.61113 6.7202091e-09 7.4239208e-09 6.9819595e-09 5.7547471e-09 -388.61113 0 Loop time of 0.731898 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608865507 -388.611127402 -388.611127402 Force two-norm initial, final = 0.478502 1.54518e-11 Force max component initial, final = 0.37132 8.99715e-12 Final line search alpha, max atom move = 1 8.99715e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61898 | 0.61898 | 0.61898 | 0.0 | 84.57 Neigh | 0.020209 | 0.020209 | 0.020209 | 0.0 | 2.76 Comm | 0.022649 | 0.022649 | 0.022649 | 0.0 | 3.09 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.12 Other | | 0.06899 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 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 : 990409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990409 -388.60851 -388.60851 123.88659 217.55587 22.292105 131.81179 -388.60851 0 990500 -388.6092 -388.6092 -2.9550832 -5.4887447 -8.0307616 4.6542567 -388.6092 0 990600 -388.60922 -388.60922 0.00089407605 0.44165819 -1.6574736 1.2184976 -388.60922 0 990700 -388.60922 -388.60922 -0.62375831 -0.42920727 0.11267482 -1.5547425 -388.60922 0 990800 -388.60923 -388.60923 0.2068198 0.19230808 0.02419564 0.40395567 -388.60923 0 990900 -388.60923 -388.60923 0.078544679 0.12589505 0.11993113 -0.010192143 -388.60923 0 991000 -388.60923 -388.60923 0.00514351 0.00041780325 0.0048712044 0.010141522 -388.60923 0 991100 -388.60923 -388.60923 0.00032543764 0.00068228796 0.00017778802 0.00011623696 -388.60923 0 991148 -388.60923 -388.60923 3.5829377e-08 -2.2783362e-08 -1.509595e-07 2.81231e-07 -388.60923 0 Loop time of 0.579124 on 1 procs for 739 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 = -388.608507986 -388.609225368 -388.609225368 Force two-norm initial, final = 0.31334 1.09138e-08 Force max component initial, final = 0.263728 2.53507e-09 Final line search alpha, max atom move = 1 2.53507e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48189 | 0.48189 | 0.48189 | 0.0 | 83.21 Neigh | 0.024853 | 0.024853 | 0.024853 | 0.0 | 4.29 Comm | 0.018208 | 0.018208 | 0.018208 | 0.0 | 3.14 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.11 Other | | 0.05339 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 991148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991148 -388.60896 -388.60896 22.083251 51.911066 -3.6723841 18.011072 -388.60896 0 991200 -388.60897 -388.60897 -1.0081708 -1.6423992 -0.052347236 -1.3297661 -388.60897 0 991300 -388.60897 -388.60897 -2.2609435 -2.2074027 -2.2738893 -2.3015385 -388.60897 0 991400 -388.60898 -388.60898 -0.40454528 -0.39985896 -0.72220497 -0.091571898 -388.60898 0 991500 -388.60898 -388.60898 -0.02303244 -2.5385211 4.9950687 -2.5256449 -388.60898 0 991600 -388.60898 -388.60898 0.0050197335 0.0083900659 0.0084212767 -0.0017521423 -388.60898 0 991695 -388.60898 -388.60898 -8.4284183e-05 -9.6962775e-05 -8.942268e-05 -6.6467093e-05 -388.60898 0 Loop time of 0.442791 on 1 procs for 547 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 = -388.608957038 -388.608976332 -388.608976332 Force two-norm initial, final = 0.0672837 7.41716e-07 Force max component initial, final = 0.0629537 1.52244e-07 Final line search alpha, max atom move = 1 1.52244e-07 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38409 | 0.38409 | 0.38409 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01334 | 0.01334 | 0.01334 | 0.0 | 3.01 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.03 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.13 Other | | 0.04468 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 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 : 991695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991695 -388.60954 -388.60954 -71.078813 -113.73387 -23.211232 -76.291335 -388.60954 0 991700 -388.60961 -388.60961 -0.87147773 -7.7953305 2.3956787 2.7852186 -388.60961 0 991800 -388.60976 -388.60976 -1.8413655 -2.0943405 -2.6221766 -0.80757935 -388.60976 0 991900 -388.60976 -388.60976 1.7124491 1.7530701 1.5219481 1.8623292 -388.60976 0 992000 -388.60976 -388.60976 -0.1327327 -0.8684342 -0.2430558 0.71329191 -388.60976 0 992100 -388.60976 -388.60976 0.049498155 -0.0077193384 0.058370723 0.09784308 -388.60976 0 992200 -388.60976 -388.60976 0.0032768804 -0.0031742975 0.015320771 -0.0023158327 -388.60976 0 992300 -388.60976 -388.60976 5.1680954e-05 0.00032137269 -0.0021376498 0.00197132 -388.60976 0 992400 -388.60976 -388.60976 0.00041682362 -0.0012403085 0.0031416063 -0.00065082688 -388.60976 0 992500 -388.60976 -388.60976 -1.0452952e-05 -9.8812996e-06 -1.1333247e-05 -1.0144308e-05 -388.60976 0 992600 -388.60976 -388.60976 -1.1709327e-08 -1.8362156e-08 1.9046913e-09 -1.8670517e-08 -388.60976 0 992663 -388.60976 -388.60976 2.9131123e-09 2.1552276e-09 3.9781924e-09 2.605917e-09 -388.60976 0 Loop time of 0.73675 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609538762 -388.609761961 -388.609761961 Force two-norm initial, final = 0.170175 8.97281e-12 Force max component initial, final = 0.137937 4.82331e-12 Final line search alpha, max atom move = 1 4.82331e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62413 | 0.62413 | 0.62413 | 0.0 | 84.71 Neigh | 0.020073 | 0.020073 | 0.020073 | 0.0 | 2.72 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 3.20 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.12 Other | | 0.06788 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992663 -388.61236 -388.61236 -158.95142 -249.76715 -50.096994 -176.99012 -388.61236 0 992700 -388.61351 -388.61351 -2.135255 -2.5184114 -2.4680185 -1.419335 -388.61351 0 992800 -388.61372 -388.61372 1.5625518 0.62922465 -0.65024327 4.708674 -388.61372 0 992900 -388.61372 -388.61372 -1.4248721 -0.9859487 -1.5483144 -1.7403533 -388.61372 0 993000 -388.61372 -388.61372 -0.29600705 -0.50233852 -0.40984165 0.024159027 -388.61372 0 993100 -388.61372 -388.61372 -0.0085587349 -0.0064804571 -0.0060006396 -0.013195108 -388.61372 0 993200 -388.61372 -388.61372 0.00063228702 0.0022434664 -0.0012552011 0.00090859571 -388.61372 0 993300 -388.61372 -388.61372 0.016708426 0.016242074 0.016225601 0.017657603 -388.61372 0 993357 -388.61372 -388.61372 -5.6232974e-05 -0.00030425935 3.6740306e-05 9.882012e-05 -388.61372 0 Loop time of 0.52078 on 1 procs for 694 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612362114 -388.613724025 -388.613724025 Force two-norm initial, final = 0.381137 1.41246e-06 Force max component initial, final = 0.302845 3.68774e-07 Final line search alpha, max atom move = 1 3.68774e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43625 | 0.43625 | 0.43625 | 0.0 | 83.77 Neigh | 0.020007 | 0.020007 | 0.020007 | 0.0 | 3.84 Comm | 0.017107 | 0.017107 | 0.017107 | 0.0 | 3.28 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.03 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.11 Other | | 0.04672 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993357 -388.62157 -388.62157 -189.98764 -271.2424 -74.30892 -224.41161 -388.62157 0 993400 -388.62402 -388.62402 2.6813419 -1.9319715 -8.5324859 18.508483 -388.62402 0 993500 -388.62433 -388.62433 4.2395712 1.1995052 4.257015 7.2621934 -388.62433 0 993600 -388.62434 -388.62434 0.01544473 -0.11243716 0.14580013 0.012971223 -388.62434 0 993700 -388.62434 -388.62434 0.029776584 0.02223342 0.066442732 0.0006536013 -388.62434 0 993800 -388.62434 -388.62434 -6.7438236e-05 0.00062672418 0.00020870411 -0.001037743 -388.62434 0 993900 -388.62434 -388.62434 -5.0837793e-08 -5.130285e-08 -1.5425327e-07 5.3042742e-08 -388.62434 0 994000 -388.62434 -388.62434 -1.7676273e-09 1.9435421e-09 -7.1769189e-09 -6.9505185e-11 -388.62434 0 994009 -388.62434 -388.62434 -1.7630437e-08 -1.8069419e-08 -1.7348503e-08 -1.7473388e-08 -388.62434 0 Loop time of 0.534667 on 1 procs for 652 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 = -388.621572146 -388.624337158 -388.624337158 Force two-norm initial, final = 0.446196 4.32317e-11 Force max component initial, final = 0.328694 2.18836e-11 Final line search alpha, max atom move = 1 2.18836e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43274 | 0.43274 | 0.43274 | 0.0 | 80.94 Neigh | 0.035919 | 0.035919 | 0.035919 | 0.0 | 6.72 Comm | 0.017905 | 0.017905 | 0.017905 | 0.0 | 3.35 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.03 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.11 Other | | 0.04735 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994009 -388.64246 -388.64246 -204.36184 -226.96932 -98.351119 -287.76508 -388.64246 0 994100 -388.64799 -388.64799 -78.447494 -77.799512 -71.28061 -86.262359 -388.64799 0 994200 -388.64819 -388.64819 -0.99693071 -0.39659434 -0.5700602 -2.0241376 -388.64819 0 994300 -388.64819 -388.64819 -1.183007 -0.12133526 -0.19040682 -3.237279 -388.64819 0 994400 -388.64819 -388.64819 -0.273021 -0.28674017 -0.2828195 -0.24950333 -388.64819 0 994500 -388.64819 -388.64819 -0.86077626 -0.68190659 -0.88088633 -1.0195359 -388.64819 0 994600 -388.64819 -388.64819 -0.095843415 -0.10674872 -0.26184871 0.081067179 -388.64819 0 994700 -388.64819 -388.64819 -0.040296063 0.11000951 -0.074269717 -0.15662798 -388.64819 0 994800 -388.64819 -388.64819 -0.0014152497 -0.015005863 0.0013906478 0.0093694664 -388.64819 0 994900 -388.64819 -388.64819 -1.0342798e-05 2.7643877e-05 -2.0699012e-05 -3.7973259e-05 -388.64819 0 995000 -388.64819 -388.64819 -7.6247802e-09 -7.6490754e-09 3.102876e-09 -1.8328141e-08 -388.64819 0 995100 -388.64819 -388.64819 -8.7682136e-09 -1.5939635e-08 -6.0854664e-09 -4.2795398e-09 -388.64819 0 995185 -388.64819 -388.64819 -2.2056279e-10 5.0799988e-09 -5.694205e-09 -4.7482113e-11 -388.64819 0 Loop time of 0.994244 on 1 procs for 1176 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.642462509 -388.64819474 -388.64819474 Force two-norm initial, final = 0.479569 1.20479e-11 Force max component initial, final = 0.348447 6.88747e-12 Final line search alpha, max atom move = 1 6.88747e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80505 | 0.80505 | 0.80505 | 0.0 | 80.97 Neigh | 0.064406 | 0.064406 | 0.064406 | 0.0 | 6.48 Comm | 0.033265 | 0.033265 | 0.033265 | 0.0 | 3.35 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.11 Other | | 0.09019 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 152 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 : 995185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995185 -388.68543 -388.68543 -224.08097 -169.88547 -99.676897 -402.68055 -388.68543 0 995200 -388.69067 -388.69067 68.054943 194.22548 342.68393 -332.74458 -388.69067 0 995300 -388.69443 -388.69443 -2.6784189 -25.851495 -13.66403 31.480268 -388.69443 0 995400 -388.69452 -388.69452 -5.9899931 -4.9564882 -4.8660566 -8.1474346 -388.69452 0 995500 -388.69452 -388.69452 5.4470172 5.8626878 5.6472811 4.8310826 -388.69452 0 995600 -388.69452 -388.69452 -0.45411806 -0.43169523 -0.58374597 -0.34691299 -388.69452 0 995700 -388.69452 -388.69452 -0.049091412 0.31208548 -0.40586676 -0.053492958 -388.69452 0 995800 -388.69452 -388.69452 -0.026584604 -0.0624741 0.054371461 -0.071651172 -388.69452 0 995900 -388.69452 -388.69452 -0.24800338 -0.27298333 -0.1893506 -0.28167621 -388.69452 0 996000 -388.69452 -388.69452 -0.00073279463 0.0014815238 -0.0052248046 0.0015448969 -388.69452 0 996085 -388.69452 -388.69452 -4.2906043e-05 -4.5232935e-05 -4.1757262e-05 -4.1727932e-05 -388.69452 0 Loop time of 0.835944 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.685426439 -388.694523414 -388.694523414 Force two-norm initial, final = 0.568565 1.02555e-07 Force max component initial, final = 0.487073 5.4642e-08 Final line search alpha, max atom move = 1 5.4642e-08 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62063 | 0.62063 | 0.62063 | 0.0 | 74.24 Neigh | 0.1134 | 0.1134 | 0.1134 | 0.0 | 13.57 Comm | 0.030293 | 0.030293 | 0.030293 | 0.0 | 3.62 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07059 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 257 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996085 -388.75797 -388.75797 -264.46384 -117.69186 -88.228918 -587.47075 -388.75797 0 996100 -388.76436 -388.76436 2.2978173 -26.597789 2.006037 31.485204 -388.76436 0 996200 -388.76767 -388.76767 -5.2943584 -4.5948205 -6.5096307 -4.7786241 -388.76767 0 996300 -388.76768 -388.76768 -6.5487208 -9.6630727 -4.3323355 -5.6507541 -388.76768 0 996400 -388.76768 -388.76768 -1.0373658 -0.89652436 -1.4176657 -0.79790744 -388.76768 0 996500 -388.76768 -388.76768 0.0025757026 -0.12613374 0.08369651 0.050164333 -388.76768 0 996600 -388.76768 -388.76768 0.00038003701 0.0003229997 0.00066137371 0.00015573762 -388.76768 0 996700 -388.76768 -388.76768 -2.3281448e-05 -1.0221896e-05 -3.0304563e-05 -2.9317885e-05 -388.76768 0 996701 -388.76768 -388.76768 3.1726713e-05 3.7309379e-05 2.9914123e-05 2.7956636e-05 -388.76768 0 Loop time of 0.497088 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757967638 -388.767677149 -388.767677149 Force two-norm initial, final = 0.760783 8.68587e-08 Force max component initial, final = 0.709707 4.50202e-08 Final line search alpha, max atom move = 1 4.50202e-08 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40642 | 0.40642 | 0.40642 | 0.0 | 81.76 Neigh | 0.028689 | 0.028689 | 0.028689 | 0.0 | 5.77 Comm | 0.016579 | 0.016579 | 0.016579 | 0.0 | 3.34 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.12 Other | | 0.04465 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996701 -388.85344 -388.85344 -262.1982 -53.616462 -69.440829 -663.5373 -388.85344 0 996800 -388.86202 -388.86202 -8.8886934 -5.2355578 -23.229599 1.7990769 -388.86202 0 996900 -388.86204 -388.86204 -0.77488552 -1.4605962 -0.445666 -0.41839438 -388.86204 0 997000 -388.86204 -388.86204 0.0067141461 -0.026806426 0.19756554 -0.15061668 -388.86204 0 997100 -388.86204 -388.86204 -0.0002986169 -0.00057896152 -0.00043037088 0.00011348169 -388.86204 0 997200 -388.86204 -388.86204 -9.0934153e-09 -6.5725242e-07 -3.6576182e-07 9.95734e-07 -388.86204 0 997300 -388.86204 -388.86204 3.8927088e-08 3.8191461e-08 5.0677289e-08 2.7912513e-08 -388.86204 0 997400 -388.86204 -388.86204 -5.6889914e-08 -4.7002059e-08 -6.858232e-08 -5.5085363e-08 -388.86204 0 997463 -388.86204 -388.86204 -5.5979765e-09 -1.215723e-08 -2.9270509e-09 -1.7096482e-09 -388.86204 0 Loop time of 0.628161 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.853435632 -388.862044509 -388.862044509 Force two-norm initial, final = 0.839805 1.53406e-11 Force max component initial, final = 0.800796 1.46574e-11 Final line search alpha, max atom move = 1 1.46574e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51089 | 0.51089 | 0.51089 | 0.0 | 81.33 Neigh | 0.03867 | 0.03867 | 0.03867 | 0.0 | 6.16 Comm | 0.021078 | 0.021078 | 0.021078 | 0.0 | 3.36 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.06 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.11 Other | | 0.05647 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997463 -388.96322 -388.96322 -264.93344 -40.791096 -63.717117 -690.2921 -388.96322 0 997500 -388.97067 -388.97067 -3.1680954 42.247107 -67.053737 15.302343 -388.97067 0 997600 -388.97122 -388.97122 0.92139283 -1.3064801 1.6867594 2.3838992 -388.97122 0 997700 -388.97123 -388.97123 -1.0807533 -6.8476146 -0.9073992 4.5127537 -388.97123 0 997800 -388.97123 -388.97123 0.46115282 2.7546007 0.12456242 -1.4957047 -388.97123 0 997900 -388.97123 -388.97123 0.060231638 -0.057850692 0.059426222 0.17911938 -388.97123 0 998000 -388.97123 -388.97123 0.13630305 0.34637632 -0.0059658539 0.06849868 -388.97123 0 998100 -388.97123 -388.97123 0.030189381 -0.17075414 0.14342667 0.11789561 -388.97123 0 998200 -388.97123 -388.97123 0.0010002281 0.0013846076 0.0051624137 -0.0035463371 -388.97123 0 998300 -388.97123 -388.97123 -6.1736719e-06 0.0001318013 -1.2504932e-05 -0.00013781739 -388.97123 0 998400 -388.97123 -388.97123 -3.3391406e-07 7.0534218e-07 -3.0658723e-06 1.358788e-06 -388.97123 0 998452 -388.97123 -388.97123 -2.3149165e-08 -7.1309041e-08 2.2045317e-07 -2.1859163e-07 -388.97123 0 Loop time of 0.785347 on 1 procs for 989 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 = -388.963218724 -388.971233125 -388.971233125 Force two-norm initial, final = 0.873661 3.91751e-10 Force max component initial, final = 0.832456 2.65693e-10 Final line search alpha, max atom move = 1 2.65693e-10 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65822 | 0.65822 | 0.65822 | 0.0 | 83.81 Neigh | 0.027868 | 0.027868 | 0.027868 | 0.0 | 3.55 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 3.15 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.11 Other | | 0.07346 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 998452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998452 -389.08127 -389.08127 -266.04365 -35.83855 -66.028524 -696.26388 -389.08127 0 998500 -389.08892 -389.08892 80.207515 61.702856 49.42717 129.49252 -389.08892 0 998600 -389.08923 -389.08923 0.031495403 0.6532785 1.2772185 -1.8360108 -389.08923 0 998700 -389.08923 -389.08923 -0.0801646 -0.45298206 0.30728756 -0.094799298 -389.08923 0 998800 -389.08923 -389.08923 -0.2337182 -0.21633972 -0.24005102 -0.24476387 -389.08923 0 998900 -389.08923 -389.08923 0.019979335 0.023617141 0.016928019 0.019392844 -389.08923 0 999000 -389.08923 -389.08923 3.0233173e-06 2.9705958e-05 -4.9540135e-06 -1.5681993e-05 -389.08923 0 999100 -389.08923 -389.08923 1.6223919e-06 1.5044056e-06 1.1532104e-06 2.2095597e-06 -389.08923 0 999200 -389.08923 -389.08923 -5.1594142e-09 -3.8489387e-08 -2.957459e-08 5.2585735e-08 -389.08923 0 999300 -389.08923 -389.08923 5.3364708e-09 5.3390116e-09 6.2775034e-09 4.3928976e-09 -389.08923 0 999306 -389.08923 -389.08923 2.44527e-09 -7.8712792e-09 3.4987035e-09 1.1708386e-08 -389.08923 0 Loop time of 0.714843 on 1 procs for 854 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 = -389.081274682 -389.089231282 -389.089231282 Force two-norm initial, final = 0.885601 1.75964e-11 Force max component initial, final = 0.839159 1.41153e-11 Final line search alpha, max atom move = 1 1.41153e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57331 | 0.57331 | 0.57331 | 0.0 | 80.20 Neigh | 0.053487 | 0.053487 | 0.053487 | 0.0 | 7.48 Comm | 0.023752 | 0.023752 | 0.023752 | 0.0 | 3.32 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.11 Other | | 0.06333 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 116 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999306 -389.20149 -389.20149 -241.08387 -23.368969 -54.043731 -645.83892 -389.20149 0 999400 -389.20835 -389.20835 -7.549457 -13.026617 -3.9449255 -5.6768287 -389.20835 0 999500 -389.20836 -389.20836 -0.35736833 -0.92935248 -1.3938184 1.2510659 -389.20836 0 999600 -389.20836 -389.20836 -0.49755922 -0.56011187 -0.17586331 -0.75670246 -389.20836 0 999700 -389.20836 -389.20836 -0.0098936862 -0.010611192 -0.0060583459 -0.01301152 -389.20836 0 999800 -389.20836 -389.20836 7.0583612e-05 0.000121515 -0.00029156977 0.0003818056 -389.20836 0 999900 -389.20836 -389.20836 -2.1213431e-07 1.7282119e-06 -7.0991426e-07 -1.6547005e-06 -389.20836 0 999960 -389.20836 -389.20836 -3.1544331e-08 -1.4069168e-07 1.7060173e-07 -1.2454304e-07 -389.20836 0 Loop time of 0.574739 on 1 procs for 654 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 = -389.201485192 -389.208356819 -389.208356819 Force two-norm initial, final = 0.825679 3.0737e-10 Force max component initial, final = 0.778002 2.0544e-10 Final line search alpha, max atom move = 1 2.0544e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46516 | 0.46516 | 0.46516 | 0.0 | 80.93 Neigh | 0.037765 | 0.037765 | 0.037765 | 0.0 | 6.57 Comm | 0.01837 | 0.01837 | 0.01837 | 0.0 | 3.20 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.12 Other | | 0.05267 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999960 -389.31386 -389.31386 -234.71316 -75.882765 -37.955482 -590.30123 -389.31386 0 1000000 -389.31953 -389.31953 -16.561481 -11.436253 -21.352273 -16.895917 -389.31953 0 1000100 -389.31982 -389.31982 12.470941 16.298049 10.671837 10.442936 -389.31982 0 1000200 -389.31983 -389.31983 0.28459028 -0.19046904 0.52442432 0.51981557 -389.31983 0 1000300 -389.31983 -389.31983 -0.39048466 -0.37953151 -0.32633816 -0.46558432 -389.31983 0 1000400 -389.31983 -389.31983 0.022190928 0.1934814 -0.20943965 0.082531032 -389.31983 0 1000500 -389.31983 -389.31983 0.08940525 0.14771404 0.062029942 0.058471767 -389.31983 0 1000600 -389.31983 -389.31983 0.017237767 0.021502605 0.013452329 0.016758366 -389.31983 0 1000700 -389.31983 -389.31983 0.010844176 0.010445847 0.01056125 0.011525431 -389.31983 0 1000800 -389.31983 -389.31983 -1.0099641e-06 -1.0200315e-06 -1.1065223e-06 -9.0333849e-07 -389.31983 0 1000900 -389.31983 -389.31983 -3.8889183e-09 -7.2907919e-09 -7.4264911e-09 3.0505281e-09 -389.31983 0 1000963 -389.31983 -389.31983 -2.7881453e-09 -2.6031252e-09 -4.357143e-09 -1.4041676e-09 -389.31983 0 Loop time of 0.797025 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313856313 -389.319827877 -389.319827877 Force two-norm initial, final = 0.76218 7.74131e-12 Force max component initial, final = 0.710837 5.24494e-12 Final line search alpha, max atom move = 1 5.24494e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65416 | 0.65416 | 0.65416 | 0.0 | 82.07 Neigh | 0.045706 | 0.045706 | 0.045706 | 0.0 | 5.73 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 3.18 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.11 Other | | 0.07079 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 105 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 : 1000963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000963 -389.41279 -389.41279 -236.57968 -147.36604 -21.984263 -540.38872 -389.41279 0 1001000 -389.41767 -389.41767 -60.780242 -32.670079 -51.548434 -98.122214 -389.41767 0 1001100 -389.41781 -389.41781 -3.4875322 -1.7213998 -6.5579417 -2.183255 -389.41781 0 1001200 -389.41782 -389.41782 1.3016423 -1.2476876 1.4538056 3.6988089 -389.41782 0 1001300 -389.41782 -389.41782 0.11152929 0.12587211 0.05976717 0.14894858 -389.41782 0 1001400 -389.41782 -389.41782 -0.058937767 -0.055626722 -0.0675813 -0.05360528 -389.41782 0 1001500 -389.41782 -389.41782 -0.0003087754 0.001155392 -0.0007601283 -0.0013215899 -389.41782 0 1001513 -389.41782 -389.41782 0.00034462627 0.00044387166 0.00029736614 0.00029264101 -389.41782 0 Loop time of 0.460837 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4127889 -389.417823161 -389.417823161 Force two-norm initial, final = 0.714752 8.28335e-07 Force max component initial, final = 0.650519 5.34114e-07 Final line search alpha, max atom move = 1 5.34114e-07 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36585 | 0.36585 | 0.36585 | 0.0 | 79.39 Neigh | 0.039506 | 0.039506 | 0.039506 | 0.0 | 8.57 Comm | 0.015097 | 0.015097 | 0.015097 | 0.0 | 3.28 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.10 Other | | 0.0398 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 92 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001513 -389.49286 -389.49286 -176.87249 -162.37594 24.166373 -392.40791 -389.49286 0 1001600 -389.49582 -389.49582 -3.6706211 3.2751711 -5.2813308 -9.0057036 -389.49582 0 1001700 -389.49583 -389.49583 -0.93786331 -1.5407671 -1.5362821 0.26345927 -389.49583 0 1001800 -389.49583 -389.49583 0.18676096 -0.011995884 0.28965382 0.28262494 -389.49583 0 1001900 -389.49583 -389.49583 0.010528287 0.12155209 -0.20960952 0.1196423 -389.49583 0 1002000 -389.49583 -389.49583 0.0019206963 0.0015070382 0.0013280389 0.0029270119 -389.49583 0 1002100 -389.49583 -389.49583 -2.0909573e-05 -2.5019495e-05 -5.6664278e-05 1.8955053e-05 -389.49583 0 1002102 -389.49583 -389.49583 -2.8810273e-08 -1.3659589e-07 1.8164874e-07 -1.3148367e-07 -389.49583 0 Loop time of 0.497194 on 1 procs for 589 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492863856 -389.49582835 -389.49582835 Force two-norm initial, final = 0.544268 7.45408e-09 Force max component initial, final = 0.472233 1.53086e-09 Final line search alpha, max atom move = 1 1.53086e-09 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4124 | 0.4124 | 0.4124 | 0.0 | 82.95 Neigh | 0.022124 | 0.022124 | 0.022124 | 0.0 | 4.45 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 3.15 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.11 Other | | 0.04632 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002102 -389.54785 -389.54785 -109.53103 -160.21519 58.039066 -226.41697 -389.54785 0 1002200 -389.54911 -389.54911 1.8703466 8.8715647 -1.925914 -1.3346109 -389.54911 0 1002300 -389.54913 -389.54913 0.047247591 -1.0068246 2.9815378 -1.8329705 -389.54913 0 1002400 -389.54913 -389.54913 0.76399992 0.47847235 1.736611 0.076916424 -389.54913 0 1002500 -389.54913 -389.54913 0.070807295 -0.15025292 0.090394773 0.27228003 -389.54913 0 1002600 -389.54913 -389.54913 -0.00033216842 -0.0010972163 0.00051097405 -0.00041026299 -389.54913 0 1002700 -389.54913 -389.54913 -2.1884812e-05 -1.8422566e-05 -2.3832663e-05 -2.3399208e-05 -389.54913 0 1002800 -389.54913 -389.54913 -5.1698699e-07 -4.9831752e-07 -4.0615727e-07 -6.4648618e-07 -389.54913 0 1002900 -389.54913 -389.54913 -9.0928245e-10 -1.6062282e-09 -1.4577075e-09 3.3608833e-10 -389.54913 0 1002919 -389.54913 -389.54913 -6.0754434e-09 -4.3993644e-09 -4.0930249e-09 -9.7339411e-09 -389.54913 0 Loop time of 0.657069 on 1 procs for 817 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.547853046 -389.549130725 -389.549130725 Force two-norm initial, final = 0.362168 1.46628e-11 Force max component initial, final = 0.272415 1.17123e-11 Final line search alpha, max atom move = 1 1.17123e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54416 | 0.54416 | 0.54416 | 0.0 | 82.82 Neigh | 0.031734 | 0.031734 | 0.031734 | 0.0 | 4.83 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 3.14 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.11 Other | | 0.05971 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1002919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002919 -389.57744 -389.57744 -26.149317 -104.90163 76.428065 -49.974386 -389.57744 0 1003000 -389.57763 -389.57763 -1.6245748 -1.6572245 -3.4252926 0.20879258 -389.57763 0 1003100 -389.57763 -389.57763 -0.1996561 -0.26620493 -0.11537355 -0.21738982 -389.57763 0 1003200 -389.57763 -389.57763 -0.23768734 -0.36410727 0.23306153 -0.58201628 -389.57763 0 1003300 -389.57763 -389.57763 -0.0049891555 -0.022795522 0.01051702 -0.0026889649 -389.57763 0 1003400 -389.57763 -389.57763 2.0554654e-06 3.4023091e-06 6.8017011e-06 -4.0376141e-06 -389.57763 0 1003500 -389.57763 -389.57763 6.7734676e-09 -1.5734599e-07 1.0835459e-07 6.9311804e-08 -389.57763 0 1003579 -389.57763 -389.57763 3.459561e-08 4.2589583e-08 2.9895951e-08 3.1301297e-08 -389.57763 0 Loop time of 0.507175 on 1 procs for 660 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 = -389.577438059 -389.577626837 -389.577626837 Force two-norm initial, final = 0.174278 7.35504e-11 Force max component initial, final = 0.126195 5.12398e-11 Final line search alpha, max atom move = 1 5.12398e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43994 | 0.43994 | 0.43994 | 0.0 | 86.74 Neigh | 0.0023439 | 0.0023439 | 0.0023439 | 0.0 | 0.46 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 3.10 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.12 Other | | 0.04843 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003579 -389.58372 -389.58372 33.98852 -45.930352 87.832535 60.063377 -389.58372 0 1003600 -389.58375 -389.58375 4.6601793 3.0681885 0.42804553 10.484304 -389.58375 0 1003700 -389.58375 -389.58375 0.34054471 0.59030587 0.27022663 0.16110162 -389.58375 0 1003800 -389.58375 -389.58375 0.23599221 -0.11879191 0.30217253 0.52459602 -389.58375 0 1003900 -389.58375 -389.58375 0.13407276 0.10393535 0.36959878 -0.071315863 -389.58375 0 1004000 -389.58375 -389.58375 0.0015603888 0.001154199 0.0010607372 0.0024662302 -389.58375 0 1004100 -389.58375 -389.58375 1.5431518e-05 -0.0004941163 9.6751956e-05 0.0004436589 -389.58375 0 1004200 -389.58375 -389.58375 -7.6591155e-08 -3.5537932e-08 -3.0908402e-07 1.1484849e-07 -389.58375 0 1004300 -389.58375 -389.58375 1.3974035e-09 4.1527052e-09 -3.4411359e-09 3.4806412e-09 -389.58375 0 1004400 -389.58375 -389.58375 -2.051915e-09 5.3791108e-09 -9.506433e-09 -2.028423e-09 -389.58375 0 1004500 -389.58375 -389.58375 5.096796e-09 3.2275191e-09 1.3153696e-08 -1.090827e-09 -389.58375 0 1004558 -389.58375 -389.58375 1.0684304e-09 2.694796e-09 1.7253381e-10 3.3796139e-10 -389.58375 0 Loop time of 0.729591 on 1 procs for 979 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 = -389.583719691 -389.583748392 -389.583748392 Force two-norm initial, final = 0.139671 6.99764e-12 Force max component initial, final = 0.105657 3.24219e-12 Final line search alpha, max atom move = 1 3.24219e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63127 | 0.63127 | 0.63127 | 0.0 | 86.52 Neigh | 0.0049744 | 0.0049744 | 0.0049744 | 0.0 | 0.68 Comm | 0.02206 | 0.02206 | 0.02206 | 0.0 | 3.02 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.03 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.12 Other | | 0.07017 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004558 -389.56897 -389.56897 74.81801 -5.3019779 92.61446 137.14155 -389.56897 0 1004600 -389.56922 -389.56922 1.7999202 1.6866321 2.7620748 0.95105379 -389.56922 0 1004700 -389.56923 -389.56923 0.049492524 0.038866071 -0.30357585 0.41318735 -389.56923 0 1004800 -389.56923 -389.56923 -0.0048739037 -0.00073614201 0.034001931 -0.0478875 -389.56923 0 1004900 -389.56923 -389.56923 -0.0095599026 -0.027178693 -0.1149727 0.11347169 -389.56923 0 1004999 -389.56923 -389.56923 7.9910336e-06 0.00017431087 -0.0001914928 4.1155028e-05 -389.56923 0 Loop time of 0.359203 on 1 procs for 441 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 = -389.568970919 -389.569226351 -389.569226351 Force two-norm initial, final = 0.205988 4.94657e-07 Force max component initial, final = 0.16498 2.30368e-07 Final line search alpha, max atom move = 1 2.30368e-07 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30248 | 0.30248 | 0.30248 | 0.0 | 84.21 Neigh | 0.011143 | 0.011143 | 0.011143 | 0.0 | 3.10 Comm | 0.011157 | 0.011157 | 0.011157 | 0.0 | 3.11 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.03 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.11 Other | | 0.03391 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1004999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004999 -389.53712 -389.53712 61.034351 -35.226576 87.375838 130.95379 -389.53712 0 1005000 -389.53714 -389.53714 -61.898834 -108.24511 -48.170542 -29.280849 -389.53714 0 1005100 -389.53752 -389.53752 -1.2726212 -1.2782367 -1.4658309 -1.0737959 -389.53752 0 1005200 -389.53752 -389.53752 0.1824603 0.17962975 0.54352036 -0.17576921 -389.53752 0 1005300 -389.53752 -389.53752 -0.017339042 -0.031533219 -0.098890343 0.078406434 -389.53752 0 1005400 -389.53752 -389.53752 0.00037696533 0.0023517982 0.0068813425 -0.0081022447 -389.53752 0 1005500 -389.53752 -389.53752 1.8425462e-06 5.3282382e-05 -4.0688979e-05 -7.0657642e-06 -389.53752 0 1005524 -389.53752 -389.53752 5.2141622e-05 4.8037311e-05 5.8258844e-05 5.0128709e-05 -389.53752 0 Loop time of 0.408394 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537124413 -389.537518755 -389.537518755 Force two-norm initial, final = 0.207359 1.09162e-07 Force max component initial, final = 0.157549 7.00907e-08 Final line search alpha, max atom move = 1 7.00907e-08 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34594 | 0.34594 | 0.34594 | 0.0 | 84.71 Neigh | 0.011671 | 0.011671 | 0.011671 | 0.0 | 2.86 Comm | 0.012477 | 0.012477 | 0.012477 | 0.0 | 3.06 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.12 Other | | 0.03771 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005524 -389.49454 -389.49454 36.055496 -74.814701 85.754683 97.226507 -389.49454 0 1005600 -389.49497 -389.49497 -1.4901436 -2.0639388 -1.5562127 -0.85027945 -389.49497 0 1005700 -389.49497 -389.49497 -0.29453033 -0.75694883 0.26417994 -0.39082208 -389.49497 0 1005800 -389.49497 -389.49497 -0.50782696 -0.57268655 -0.3962447 -0.55454962 -389.49497 0 1005900 -389.49497 -389.49497 0.020901176 0.042696711 -0.029974178 0.049980995 -389.49497 0 1006000 -389.49497 -389.49497 0.00016988838 0.005264645 -0.0030210608 -0.0017339191 -389.49497 0 1006100 -389.49497 -389.49497 1.1664308e-05 1.4006621e-05 1.0365802e-05 1.0620502e-05 -389.49497 0 1006175 -389.49497 -389.49497 -8.7780495e-08 -1.2175413e-07 1.520467e-06 -1.6620543e-06 -389.49497 0 Loop time of 0.504179 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.49454082 -389.494967334 -389.494967334 Force two-norm initial, final = 0.197201 2.76714e-09 Force max component initial, final = 0.11698 1.99965e-09 Final line search alpha, max atom move = 1 1.99965e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43002 | 0.43002 | 0.43002 | 0.0 | 85.29 Neigh | 0.010667 | 0.010667 | 0.010667 | 0.0 | 2.12 Comm | 0.015437 | 0.015437 | 0.015437 | 0.0 | 3.06 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.12 Other | | 0.04734 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 26 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006175 -389.44779 -389.44779 57.487183 -28.085173 84.611598 115.93513 -389.44779 0 1006200 -389.44827 -389.44827 -1.6904031 15.725601 -16.685812 -4.1109984 -389.44827 0 1006300 -389.44828 -389.44828 0.0018898436 -0.064985097 0.017552477 0.05310215 -389.44828 0 1006400 -389.44828 -389.44828 -7.7414207e-06 3.3010422e-05 -0.0001601924 0.00010395771 -389.44828 0 1006500 -389.44828 -389.44828 -1.4132043e-06 -3.5041271e-06 -8.2353383e-07 8.8048089e-08 -389.44828 0 1006600 -389.44828 -389.44828 8.3271541e-08 5.8013708e-08 1.5359895e-07 3.8201967e-08 -389.44828 0 1006700 -389.44828 -389.44828 -2.746201e-08 -1.7735044e-08 -4.5745298e-08 -1.8905688e-08 -389.44828 0 1006727 -389.44828 -389.44828 2.1178443e-08 3.2060978e-08 2.068131e-09 2.940622e-08 -389.44828 0 Loop time of 0.425567 on 1 procs for 552 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.447788937 -389.448283619 -389.448283619 Force two-norm initial, final = 0.195596 5.33799e-11 Force max component initial, final = 0.139495 3.85813e-11 Final line search alpha, max atom move = 1 3.85813e-11 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36308 | 0.36308 | 0.36308 | 0.0 | 85.32 Neigh | 0.0093145 | 0.0093145 | 0.0093145 | 0.0 | 2.19 Comm | 0.01312 | 0.01312 | 0.01312 | 0.0 | 3.08 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.11 Other | | 0.03948 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006727 -389.40302 -389.40302 135.68887 111.55932 83.60206 211.90522 -389.40302 0 1006800 -389.40373 -389.40373 3.7970543 3.7499424 3.5772315 4.063989 -389.40373 0 1006900 -389.40374 -389.40374 0.1181003 0.11734704 0.088743075 0.14821079 -389.40374 0 1007000 -389.40374 -389.40374 0.012804431 0.016831506 0.013991642 0.0075901463 -389.40374 0 1007100 -389.40374 -389.40374 0.00016443379 0.0019809253 0.00019227721 -0.0016799011 -389.40374 0 1007200 -389.40374 -389.40374 1.0139057e-06 -1.7176964e-05 4.4673037e-05 -2.4454356e-05 -389.40374 0 1007209 -389.40374 -389.40374 -1.5728295e-05 -3.5053831e-05 -0.00013816155 0.00012603049 -389.40374 0 Loop time of 0.371199 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.403017502 -389.40373714 -389.40373714 Force two-norm initial, final = 0.3184 2.29873e-07 Force max component initial, final = 0.254985 1.66291e-07 Final line search alpha, max atom move = 1 1.66291e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31164 | 0.31164 | 0.31164 | 0.0 | 83.95 Neigh | 0.013516 | 0.013516 | 0.013516 | 0.0 | 3.64 Comm | 0.011593 | 0.011593 | 0.011593 | 0.0 | 3.12 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.13 Other | | 0.0339 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007209 -389.36477 -389.36477 233.13612 271.18044 82.923995 345.30391 -389.36477 0 1007300 -389.36587 -389.36587 1.0977333 -0.84828705 1.9447894 2.1966976 -389.36587 0 1007400 -389.36588 -389.36588 0.68216523 0.46090889 1.9587433 -0.37315655 -389.36588 0 1007500 -389.36588 -389.36588 -0.52641499 0.24359531 -0.98920105 -0.83363921 -389.36588 0 1007600 -389.36588 -389.36588 0.11263569 0.086509009 0.14095387 0.1104442 -389.36588 0 1007663 -389.36588 -389.36588 -0.0032953281 -0.0002132855 -0.0063461018 -0.003326597 -389.36588 0 Loop time of 0.381692 on 1 procs for 454 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364770794 -389.365880085 -389.365880085 Force two-norm initial, final = 0.545833 8.65196e-06 Force max component initial, final = 0.415577 7.64143e-06 Final line search alpha, max atom move = 1 7.64143e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30638 | 0.30638 | 0.30638 | 0.0 | 80.27 Neigh | 0.028343 | 0.028343 | 0.028343 | 0.0 | 7.43 Comm | 0.012308 | 0.012308 | 0.012308 | 0.0 | 3.22 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.12 Other | | 0.03414 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 67 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 : 1007663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007663 -389.33404 -389.33404 271.90673 310.14152 72.507004 433.07167 -389.33404 0 1007700 -389.33525 -389.33525 -2.14084 -0.11254923 -3.5196459 -2.7903247 -389.33525 0 1007800 -389.33537 -389.33537 0.14099675 -0.61992373 0.60716808 0.4357459 -389.33537 0 1007900 -389.33537 -389.33537 0.35947819 0.71717257 0.5197765 -0.15851451 -389.33537 0 1008000 -389.33537 -389.33537 0.033560771 -0.0033218511 -0.076265732 0.1802699 -389.33537 0 1008100 -389.33537 -389.33537 -0.0013553312 0.017941423 -0.021503892 -0.00050352523 -389.33537 0 1008200 -389.33537 -389.33537 0.017197548 0.026343278 0.064768573 -0.039519208 -389.33537 0 1008300 -389.33537 -389.33537 0.00040540036 -0.00090817196 -0.0033656093 0.0054899823 -389.33537 0 1008400 -389.33537 -389.33537 -2.4488282e-05 5.6193271e-05 -6.465832e-05 -6.4999796e-05 -389.33537 0 1008500 -389.33537 -389.33537 -7.8691412e-06 -4.0792647e-06 -1.2081805e-05 -7.4463542e-06 -389.33537 0 1008600 -389.33537 -389.33537 -2.2675415e-08 -4.6477487e-08 -4.4597939e-09 -1.7088965e-08 -389.33537 0 1008623 -389.33537 -389.33537 7.2452454e-09 1.0067583e-08 5.9359284e-09 5.7322247e-09 -389.33537 0 Loop time of 0.746254 on 1 procs for 960 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 = -389.334041069 -389.335368757 -389.335368757 Force two-norm initial, final = 0.653065 1.65421e-11 Force max component initial, final = 0.521362 1.2121e-11 Final line search alpha, max atom move = 1 1.2121e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63174 | 0.63174 | 0.63174 | 0.0 | 84.65 Neigh | 0.021369 | 0.021369 | 0.021369 | 0.0 | 2.86 Comm | 0.022877 | 0.022877 | 0.022877 | 0.0 | 3.07 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.03 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.11 Other | | 0.06925 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008623 -389.31129 -389.31129 238.76675 222.05713 47.569137 446.67397 -389.31129 0 1008700 -389.31245 -389.31245 -2.9306239 -11.936229 -2.8650004 6.009358 -389.31245 0 1008800 -389.31246 -389.31246 0.39767308 -0.0077587413 0.35681329 0.84396468 -389.31246 0 1008900 -389.31246 -389.31246 0.27599 0.1181899 -0.32836705 1.0381471 -389.31246 0 1009000 -389.31246 -389.31246 0.14481838 0.0079151804 0.09473008 0.33180987 -389.31246 0 1009100 -389.31246 -389.31246 -0.014829568 -0.015617837 -0.014940664 -0.013930203 -389.31246 0 1009200 -389.31246 -389.31246 -2.9649444e-05 0.00032095583 -0.00012946286 -0.00028044131 -389.31246 0 1009300 -389.31246 -389.31246 0.00033388047 0.00034121245 0.00028957414 0.00037085482 -389.31246 0 1009400 -389.31246 -389.31246 -1.2615092e-06 -8.7887478e-07 -1.6097798e-06 -1.295873e-06 -389.31246 0 1009450 -389.31246 -389.31246 1.4907727e-08 1.7345904e-08 1.1169768e-08 1.6207508e-08 -389.31246 0 Loop time of 0.668818 on 1 procs for 827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311290526 -389.312458501 -389.312458501 Force two-norm initial, final = 0.607479 5.20656e-11 Force max component initial, final = 0.537924 2.08928e-11 Final line search alpha, max atom move = 1 2.08928e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55507 | 0.55507 | 0.55507 | 0.0 | 82.99 Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 4.62 Comm | 0.020853 | 0.020853 | 0.020853 | 0.0 | 3.12 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.12 Other | | 0.06106 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009450 -389.29555 -389.29555 162.29943 63.981746 13.054304 409.86223 -389.29555 0 1009500 -389.29637 -389.29637 20.418981 21.540468 35.974074 3.7424003 -389.29637 0 1009600 -389.29641 -389.29641 -2.1323317 -2.1738495 -2.1821213 -2.0410243 -389.29641 0 1009700 -389.29641 -389.29641 0.63879144 0.91172762 1.2315854 -0.22693867 -389.29641 0 1009800 -389.29641 -389.29641 0.11066697 -0.62190819 -0.43380641 1.3877155 -389.29641 0 1009900 -389.29641 -389.29641 -0.0021511392 0.00051581899 -0.0020278671 -0.0049413696 -389.29641 0 1010000 -389.29641 -389.29641 -1.0749256e-05 -0.0015332938 -0.00011982124 0.0016208673 -389.29641 0 1010100 -389.29641 -389.29641 -2.4472823e-07 -2.6926972e-06 5.3609219e-06 -3.4024094e-06 -389.29641 0 1010200 -389.29641 -389.29641 5.7592413e-08 1.0152691e-06 -1.27889e-07 -7.1460287e-07 -389.29641 0 1010281 -389.29641 -389.29641 -9.2477699e-10 -8.6239359e-09 4.1266383e-09 1.7229667e-09 -389.29641 0 Loop time of 0.667274 on 1 procs for 831 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295551196 -389.296408188 -389.296408188 Force two-norm initial, final = 0.50231 1.72151e-11 Force max component initial, final = 0.493741 1.03915e-11 Final line search alpha, max atom move = 1 1.03915e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5444 | 0.5444 | 0.5444 | 0.0 | 81.58 Neigh | 0.039005 | 0.039005 | 0.039005 | 0.0 | 5.85 Comm | 0.02239 | 0.02239 | 0.02239 | 0.0 | 3.36 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.11 Other | | 0.06057 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010281 -389.28575 -389.28575 83.808869 -88.778154 -15.730172 355.93493 -389.28575 0 1010300 -389.28625 -389.28625 -14.912749 -17.279902 -11.167498 -16.290846 -389.28625 0 1010400 -389.28638 -389.28638 -1.760182 0.95184371 9.197834 -15.430224 -389.28638 0 1010500 -389.28641 -389.28641 -0.22795191 -1.5418186 -0.11594976 0.97391266 -389.28641 0 1010600 -389.28641 -389.28641 -0.21886042 -0.088329427 -0.36671668 -0.20153516 -389.28641 0 1010700 -389.28641 -389.28641 0.046165173 0.059470636 0.016225693 0.062799189 -389.28641 0 1010800 -389.28641 -389.28641 5.1802654e-05 0.00030750508 -0.00034779423 0.00019569712 -389.28641 0 1010900 -389.28641 -389.28641 2.3625986e-05 1.6096048e-05 1.7439352e-05 3.7342559e-05 -389.28641 0 1010924 -389.28641 -389.28641 8.4865046e-07 8.7083889e-07 7.5443546e-07 9.2067702e-07 -389.28641 0 Loop time of 0.54259 on 1 procs for 643 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 = -389.285751927 -389.286406036 -389.286406036 Force two-norm initial, final = 0.444285 2.30529e-09 Force max component initial, final = 0.428867 1.10893e-09 Final line search alpha, max atom move = 1 1.10893e-09 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4345 | 0.4345 | 0.4345 | 0.0 | 80.08 Neigh | 0.039784 | 0.039784 | 0.039784 | 0.0 | 7.33 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 3.44 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.12 Other | | 0.04884 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1010924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010924 -389.28172 -389.28172 33.334101 -169.81097 -29.093794 298.90707 -389.28172 0 1011000 -389.28217 -389.28217 10.560571 17.16519 9.8828116 4.6337125 -389.28217 0 1011100 -389.28224 -389.28224 -0.21030155 0.27566223 1.8412138 -2.7477807 -389.28224 0 1011200 -389.28224 -389.28224 -0.73078948 -0.37921138 -0.93042239 -0.88273465 -389.28224 0 1011300 -389.28224 -389.28224 0.2836218 0.43934478 -0.0012348995 0.41275552 -389.28224 0 1011400 -389.28224 -389.28224 -1.7855489e-07 4.3573682e-05 -2.3454287e-05 -2.0655059e-05 -389.28224 0 1011500 -389.28224 -389.28224 2.2343456e-07 -3.8732835e-06 5.3386365e-07 4.0097235e-06 -389.28224 0 1011600 -389.28224 -389.28224 8.5499481e-08 7.5476612e-08 9.016156e-08 9.0860271e-08 -389.28224 0 1011700 -389.28224 -389.28224 3.6070754e-09 4.0124549e-09 3.6572972e-09 3.1514741e-09 -389.28224 0 1011720 -389.28224 -389.28224 -3.0218369e-09 -2.1863585e-09 -2.9140065e-09 -3.9651457e-09 -389.28224 0 Loop time of 0.661633 on 1 procs for 796 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281717324 -389.282236478 -389.282236478 Force two-norm initial, final = 0.417721 6.61178e-12 Force max component initial, final = 0.360197 4.77628e-12 Final line search alpha, max atom move = 1 4.77628e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54039 | 0.54039 | 0.54039 | 0.0 | 81.68 Neigh | 0.036475 | 0.036475 | 0.036475 | 0.0 | 5.51 Comm | 0.022278 | 0.022278 | 0.022278 | 0.0 | 3.37 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.11 Other | | 0.06157 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1011720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011720 -389.28464 -389.28464 3.2919317 -164.34583 -28.863082 203.08471 -389.28464 0 1011800 -389.28494 -389.28494 -0.22842093 -9.386642 -3.1888152 11.890194 -389.28494 0 1011900 -389.28496 -389.28496 3.9697368 4.315026 4.1604024 3.4337821 -389.28496 0 1012000 -389.28496 -389.28496 0.30695382 0.76448411 0.51595355 -0.35957619 -389.28496 0 1012100 -389.28496 -389.28496 -0.06772692 -0.096107114 -0.062131228 -0.04494242 -389.28496 0 1012200 -389.28496 -389.28496 -1.2263459e-06 0.00025010709 -0.00010187866 -0.00015190747 -389.28496 0 1012300 -389.28496 -389.28496 -1.0935309e-06 -1.4972043e-06 -1.7985868e-06 1.5198302e-08 -389.28496 0 1012321 -389.28496 -389.28496 -4.0606412e-07 9.7937975e-07 -2.9097284e-06 7.1215631e-07 -389.28496 0 Loop time of 0.528235 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 = -389.284638876 -389.284956702 -389.284956702 Force two-norm initial, final = 0.320052 4.88569e-09 Force max component initial, final = 0.244742 3.50681e-09 Final line search alpha, max atom move = 1 3.50681e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40878 | 0.40878 | 0.40878 | 0.0 | 77.39 Neigh | 0.053368 | 0.053368 | 0.053368 | 0.0 | 10.10 Comm | 0.018693 | 0.018693 | 0.018693 | 0.0 | 3.54 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.11 Other | | 0.04671 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 138 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012321 -389.2945 -389.2945 -35.995745 -142.23849 -26.997435 61.248685 -389.2945 0 1012400 -389.29481 -389.29481 -1.5601989 -2.8055542 -0.32979641 -1.5452462 -389.29481 0 1012500 -389.29481 -389.29481 -0.11325268 -0.040298938 -0.30184081 0.0023817145 -389.29481 0 1012600 -389.29481 -389.29481 -0.025192264 -0.022206499 -0.0359897 -0.017380593 -389.29481 0 1012700 -389.29481 -389.29481 0.00010103747 -0.0012750297 0.00090504962 0.00067309243 -389.29481 0 1012800 -389.29481 -389.29481 6.7700238e-05 1.3139645e-05 6.0834515e-05 0.00012912655 -389.29481 0 1012900 -389.29481 -389.29481 6.6604727e-07 6.7319767e-07 7.9146802e-07 5.3347611e-07 -389.29481 0 1012967 -389.29481 -389.29481 -2.3990737e-09 -2.0494335e-09 -2.0701649e-09 -3.0776228e-09 -389.29481 0 Loop time of 0.494829 on 1 procs for 646 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 = -389.294500289 -389.294808693 -389.294808693 Force two-norm initial, final = 0.200033 7.02112e-12 Force max component initial, final = 0.171418 3.70828e-12 Final line search alpha, max atom move = 1 3.70828e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42566 | 0.42566 | 0.42566 | 0.0 | 86.02 Neigh | 0.0044186 | 0.0044186 | 0.0044186 | 0.0 | 0.89 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 3.19 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.12 Other | | 0.04825 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012967 -389.31064 -389.31064 -59.237708 -117.79574 -29.229993 -30.687391 -389.31064 0 1013000 -389.31103 -389.31103 2.5605037 3.6162118 3.0833082 0.98199111 -389.31103 0 1013100 -389.31104 -389.31104 0.28172426 0.26235163 0.3535815 0.22923965 -389.31104 0 1013200 -389.31104 -389.31104 0.093590661 0.07294085 0.12222048 0.085610649 -389.31104 0 1013300 -389.31104 -389.31104 0.053659994 0.0067534318 0.088374919 0.065851631 -389.31104 0 1013400 -389.31104 -389.31104 0.00036807633 2.1995534e-05 0.00072858552 0.00035364794 -389.31104 0 1013500 -389.31104 -389.31104 3.5023734e-08 3.1903556e-08 3.6384255e-08 3.6783391e-08 -389.31104 0 1013600 -389.31104 -389.31104 1.8770523e-09 3.3914413e-09 3.2256401e-10 1.9171516e-09 -389.31104 0 1013609 -389.31104 -389.31104 -2.5862037e-09 -2.9027133e-09 -2.5070408e-09 -2.3488571e-09 -389.31104 0 Loop time of 0.49661 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310643547 -389.31103784 -389.31103784 Force two-norm initial, final = 0.165106 5.74957e-12 Force max component initial, final = 0.141952 3.49803e-12 Final line search alpha, max atom move = 1 3.49803e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42529 | 0.42529 | 0.42529 | 0.0 | 85.64 Neigh | 0.0063357 | 0.0063357 | 0.0063357 | 0.0 | 1.28 Comm | 0.015973 | 0.015973 | 0.015973 | 0.0 | 3.22 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.11 Other | | 0.04832 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013609 -389.32912 -389.32912 -74.445072 -112.15058 -27.294201 -83.890438 -389.32912 0 1013700 -389.32952 -389.32952 -0.57550742 -1.2230144 -0.36114963 -0.14235826 -389.32952 0 1013800 -389.32952 -389.32952 0.021588426 -0.33395296 -0.066456073 0.46517431 -389.32952 0 1013900 -389.32952 -389.32952 0.47474029 0.5364022 0.30134445 0.58647423 -389.32952 0 1014000 -389.32952 -389.32952 -0.069737609 -0.049146242 -0.029191495 -0.13087509 -389.32952 0 1014036 -389.32952 -389.32952 -0.0021181172 -0.0052079055 -0.001738022 0.00059157597 -389.32952 0 Loop time of 0.339502 on 1 procs for 427 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32911519 -389.329518809 -389.329518809 Force two-norm initial, final = 0.182455 2.28439e-05 Force max component initial, final = 0.135132 6.2747e-06 Final line search alpha, max atom move = 1 6.2747e-06 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28137 | 0.28137 | 0.28137 | 0.0 | 82.88 Neigh | 0.014767 | 0.014767 | 0.014767 | 0.0 | 4.35 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 3.32 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.12 Other | | 0.03159 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 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 : 1014036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014036 -389.34389 -389.34389 -56.405861 -67.49451 -22.948162 -78.774911 -389.34389 0 1014100 -389.3441 -389.3441 -6.3469507 -6.8866123 -5.5934127 -6.560827 -389.3441 0 1014200 -389.34411 -389.34411 1.0114783 1.9836457 1.2389816 -0.18819224 -389.34411 0 1014300 -389.34411 -389.34411 0.038150595 0.080328545 0.097721959 -0.06359872 -389.34411 0 1014400 -389.34411 -389.34411 -0.059648309 -0.015172918 -0.15239626 -0.011375754 -389.34411 0 1014500 -389.34411 -389.34411 -7.1133437e-05 0.00010257568 3.4586933e-05 -0.00035056293 -389.34411 0 1014600 -389.34411 -389.34411 -9.7296237e-08 3.1753958e-07 5.9172826e-07 -1.2011565e-06 -389.34411 0 1014700 -389.34411 -389.34411 -1.1779357e-09 5.1975254e-09 -3.8707777e-09 -4.8605549e-09 -389.34411 0 1014779 -389.34411 -389.34411 6.4493881e-10 -2.6626034e-09 -6.0058588e-10 5.1980057e-09 -389.34411 0 Loop time of 0.544532 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343889992 -389.344106285 -389.344106285 Force two-norm initial, final = 0.134559 1.11723e-11 Force max component initial, final = 0.0949018 6.2622e-12 Final line search alpha, max atom move = 1 6.2622e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46359 | 0.46359 | 0.46359 | 0.0 | 85.13 Neigh | 0.012453 | 0.012453 | 0.012453 | 0.0 | 2.29 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 3.25 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.12 Other | | 0.05001 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014779 -389.34993 -389.34993 -7.7292467 28.074792 -26.52228 -24.740252 -389.34993 0 1014800 -389.34994 -389.34994 -1.3468918 -0.48283349 -2.4478204 -1.1100216 -389.34994 0 1014900 -389.34995 -389.34995 -0.59492779 0.12769085 -0.82909799 -1.0833762 -389.34995 0 1015000 -389.34995 -389.34995 0.014287802 -0.017662097 -0.042361664 0.10288717 -389.34995 0 1015100 -389.34995 -389.34995 0.00086002434 -0.0060332423 0.033394217 -0.024780902 -389.34995 0 1015200 -389.34995 -389.34995 2.656071e-06 -0.00013046683 -2.9769103e-05 0.00016820414 -389.34995 0 1015300 -389.34995 -389.34995 2.338743e-07 1.1096067e-06 -7.4713167e-07 3.3914784e-07 -389.34995 0 1015400 -389.34995 -389.34995 -6.4094917e-09 2.9113957e-08 -3.2274463e-08 -1.6067969e-08 -389.34995 0 1015404 -389.34995 -389.34995 4.3805223e-09 1.5835964e-08 -4.5711446e-09 1.8767478e-09 -389.34995 0 Loop time of 0.483558 on 1 procs for 625 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349930056 -389.349945574 -389.349945574 Force two-norm initial, final = 0.0560263 2.15194e-11 Force max component initial, final = 0.0338181 1.90739e-11 Final line search alpha, max atom move = 1 1.90739e-11 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41822 | 0.41822 | 0.41822 | 0.0 | 86.49 Neigh | 0.0013728 | 0.0013728 | 0.0013728 | 0.0 | 0.28 Comm | 0.014815 | 0.014815 | 0.014815 | 0.0 | 3.06 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.03 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.04846 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015404 -389.34409 -389.34409 41.531581 107.88711 -22.780452 39.488086 -389.34409 0 1015500 -389.34417 -389.34417 -1.3733182 -0.31023218 -1.1401424 -2.6695801 -389.34417 0 1015600 -389.34417 -389.34417 -1.2703824 -1.6275963 -2.0867655 -0.096785226 -389.34417 0 1015700 -389.34417 -389.34417 -1.2340234 -1.1769142 -1.2886655 -1.2364905 -389.34417 0 1015800 -389.34417 -389.34417 0.14933248 0.43921047 0.035959009 -0.027172049 -389.34417 0 1015900 -389.34417 -389.34417 0.025981663 0.0068102711 0.026515355 0.044619363 -389.34417 0 1016000 -389.34417 -389.34417 3.5789013e-05 3.5428459e-05 3.5617601e-05 3.632098e-05 -389.34417 0 1016100 -389.34417 -389.34417 3.0466164e-06 8.7109598e-06 4.9395872e-07 -6.506932e-08 -389.34417 0 1016200 -389.34417 -389.34417 2.6984821e-08 1.4810904e-08 3.540002e-08 3.074354e-08 -389.34417 0 1016300 -389.34417 -389.34417 -1.4387517e-09 -2.5024286e-09 6.0466351e-10 -2.4184899e-09 -389.34417 0 1016313 -389.34417 -389.34417 9.4546811e-09 6.4572342e-09 1.8659837e-08 3.2469717e-09 -389.34417 0 Loop time of 0.661037 on 1 procs for 909 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344086951 -389.344174139 -389.344174139 Force two-norm initial, final = 0.143584 2.53276e-11 Force max component initial, final = 0.129955 2.24804e-11 Final line search alpha, max atom move = 1 2.24804e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57287 | 0.57287 | 0.57287 | 0.0 | 86.66 Neigh | 0.0027122 | 0.0027122 | 0.0027122 | 0.0 | 0.41 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 3.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.12 Other | | 0.06421 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016313 -389.3246 -389.3246 76.408589 156.27712 -16.383013 89.331657 -389.3246 0 1016400 -389.32503 -389.32503 -0.77159564 0.040430468 -0.86575859 -1.4894588 -389.32503 0 1016500 -389.32504 -389.32504 0.037713744 0.25629459 -0.24406971 0.10091635 -389.32504 0 1016600 -389.32504 -389.32504 0.0037224692 -0.0044750995 0.013780322 0.0018621853 -389.32504 0 1016700 -389.32504 -389.32504 -9.8553151e-06 0.0012682455 -0.0009466104 -0.00035120107 -389.32504 0 1016800 -389.32504 -389.32504 -1.0873829e-08 4.7318897e-07 3.9575611e-07 -9.0156657e-07 -389.32504 0 1016900 -389.32504 -389.32504 1.287172e-08 3.1091565e-09 2.3225785e-08 1.2280218e-08 -389.32504 0 1016942 -389.32504 -389.32504 9.4984171e-10 3.6805786e-09 -1.5731793e-09 7.4212586e-10 -389.32504 0 Loop time of 0.484961 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324598703 -389.325035656 -389.325035656 Force two-norm initial, final = 0.226565 5.48126e-12 Force max component initial, final = 0.188258 4.43395e-12 Final line search alpha, max atom move = 1 4.43395e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40027 | 0.40027 | 0.40027 | 0.0 | 82.54 Neigh | 0.023305 | 0.023305 | 0.023305 | 0.0 | 4.81 Comm | 0.015572 | 0.015572 | 0.015572 | 0.0 | 3.21 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.03 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.12 Other | | 0.04509 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016942 -389.28986 -389.28986 103.27824 172.54934 1.973307 135.31208 -389.28986 0 1017000 -389.29092 -389.29092 2.368475 11.639094 4.9054033 -9.4390726 -389.29092 0 1017100 -389.29093 -389.29093 0.27801316 0.2684586 0.33137622 0.23420466 -389.29093 0 1017200 -389.29093 -389.29093 0.075375703 0.053454629 0.076625064 0.096047418 -389.29093 0 1017300 -389.29093 -389.29093 -0.41077103 -0.60336275 -0.44625993 -0.18269041 -389.29093 0 1017380 -389.29093 -389.29093 6.6934127e-05 0.00080704742 -0.0010392851 0.00043304002 -389.29093 0 Loop time of 0.317799 on 1 procs for 438 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289858662 -389.290929106 -389.290929106 Force two-norm initial, final = 0.28473 1.91895e-06 Force max component initial, final = 0.207894 1.2525e-06 Final line search alpha, max atom move = 1 1.2525e-06 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27196 | 0.27196 | 0.27196 | 0.0 | 85.58 Neigh | 0.0056503 | 0.0056503 | 0.0056503 | 0.0 | 1.78 Comm | 0.0098259 | 0.0098259 | 0.0098259 | 0.0 | 3.09 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.12 Other | | 0.0299 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017380 -389.23868 -389.23868 124.20753 152.00034 32.361364 188.26088 -389.23868 0 1017400 -389.24069 -389.24069 15.256202 6.4810823 51.944595 -12.657071 -389.24069 0 1017500 -389.2408 -389.2408 3.2774908 3.4132816 3.5018938 2.9172969 -389.2408 0 1017600 -389.24081 -389.24081 1.9088406 1.4814212 1.3355534 2.9095473 -389.24081 0 1017700 -389.24081 -389.24081 0.75567668 0.97241815 1.3466418 -0.052029877 -389.24081 0 1017800 -389.24081 -389.24081 -0.0012845687 0.045422964 -0.053042603 0.0037659338 -389.24081 0 1017893 -389.24081 -389.24081 0.0072441276 0.024845485 -0.011687169 0.0085740669 -389.24081 0 Loop time of 0.425558 on 1 procs for 513 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 = -389.238677179 -389.240811469 -389.240811469 Force two-norm initial, final = 0.335017 3.48177e-05 Force max component initial, final = 0.226871 2.99476e-05 Final line search alpha, max atom move = 1 2.99476e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33708 | 0.33708 | 0.33708 | 0.0 | 79.21 Neigh | 0.0344 | 0.0344 | 0.0344 | 0.0 | 8.08 Comm | 0.014192 | 0.014192 | 0.014192 | 0.0 | 3.33 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.11 Other | | 0.03931 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 84 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 : 1017893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017893 -389.17135 -389.17135 99.327881 71.799148 45.140093 181.0444 -389.17135 0 1017900 -389.17375 -389.17375 6.8532381 -3.1437733 -132.02484 155.72833 -389.17375 0 1018000 -389.17405 -389.17405 2.1495215 -2.0597553 6.1043682 2.4039515 -389.17405 0 1018100 -389.17407 -389.17407 -0.0072531101 0.077998179 -0.06119281 -0.0385647 -389.17407 0 1018200 -389.17407 -389.17407 0.0016154417 0.017766902 0.00047314361 -0.013393721 -389.17407 0 1018300 -389.17407 -389.17407 4.9925638e-06 4.7499386e-05 -0.00048139019 0.00044886849 -389.17407 0 1018400 -389.17407 -389.17407 -5.8296653e-07 -1.7132139e-06 -1.6261304e-06 1.5904447e-06 -389.17407 0 1018500 -389.17407 -389.17407 -3.1180783e-08 -6.0524728e-08 -4.7074473e-08 1.405685e-08 -389.17407 0 1018571 -389.17407 -389.17407 5.1001563e-09 7.7736519e-09 1.8748169e-09 5.6520002e-09 -389.17407 0 Loop time of 0.522069 on 1 procs for 678 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 = -389.17135181 -389.174066589 -389.174066589 Force two-norm initial, final = 0.307929 1.26893e-11 Force max component initial, final = 0.218224 9.37257e-12 Final line search alpha, max atom move = 1 9.37257e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43116 | 0.43116 | 0.43116 | 0.0 | 82.59 Neigh | 0.025476 | 0.025476 | 0.025476 | 0.0 | 4.88 Comm | 0.016751 | 0.016751 | 0.016751 | 0.0 | 3.21 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.04 Modify | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.11 Other | | 0.04789 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018571 -389.08835 -389.08835 79.024164 -21.997414 51.43057 207.63934 -389.08835 0 1018600 -389.09163 -389.09163 3.4558103 4.5122727 2.9956151 2.8595431 -389.09163 0 1018700 -389.09169 -389.09169 -1.8581326 1.5275127 -4.5899359 -2.5119746 -389.09169 0 1018800 -389.09169 -389.09169 -0.36037729 -0.11992093 -0.34001569 -0.62119524 -389.09169 0 1018900 -389.09169 -389.09169 -0.30562191 -0.78381946 -0.15704871 0.024002458 -389.09169 0 1019000 -389.09169 -389.09169 -0.057707401 -0.055415686 -0.087160306 -0.030546209 -389.09169 0 1019100 -389.09169 -389.09169 -0.00040329024 -0.0012742992 0.00054028144 -0.00047585297 -389.09169 0 1019200 -389.09169 -389.09169 -4.6761428e-05 -4.7485566e-05 -2.3244582e-05 -6.9554137e-05 -389.09169 0 1019300 -389.09169 -389.09169 -6.7738056e-08 6.1086034e-07 -2.9982927e-06 2.1842182e-06 -389.09169 0 1019400 -389.09169 -389.09169 4.5965858e-08 6.0582183e-08 3.2216046e-08 4.5099343e-08 -389.09169 0 1019472 -389.09169 -389.09169 -7.1878436e-09 -7.9931484e-09 -6.0276966e-09 -7.5426859e-09 -389.09169 0 Loop time of 0.681315 on 1 procs for 901 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.088353202 -389.091693823 -389.091693823 Force two-norm initial, final = 0.336379 1.5354e-11 Force max component initial, final = 0.250325 9.63995e-12 Final line search alpha, max atom move = 1 9.63995e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57314 | 0.57314 | 0.57314 | 0.0 | 84.12 Neigh | 0.021979 | 0.021979 | 0.021979 | 0.0 | 3.23 Comm | 0.02133 | 0.02133 | 0.02133 | 0.0 | 3.13 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075889 | 0.00075889 | 0.00075889 | 0.0 | 0.11 Other | | 0.06396 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019472 -388.99485 -388.99485 111.77211 -36.654894 55.97373 315.9975 -388.99485 0 1019500 -388.99909 -388.99909 -2.6136834 -22.403798 -6.2322509 20.794998 -388.99909 0 1019600 -388.99923 -388.99923 -0.60407518 0.28313483 -1.4273666 -0.66799374 -388.99923 0 1019700 -388.99923 -388.99923 -0.60629093 -2.6084798 1.9075907 -1.1179837 -388.99923 0 1019800 -388.99923 -388.99923 0.2812737 0.38707291 -0.45114484 0.90789304 -388.99923 0 1019900 -388.99923 -388.99923 0.012024551 0.84486502 -0.21079212 -0.59799925 -388.99923 0 1020000 -388.99923 -388.99923 0.042693336 0.045747275 0.040526893 0.041805841 -388.99923 0 1020100 -388.99923 -388.99923 -0.00069229035 -0.0010781677 -0.0034869863 0.0024882829 -388.99923 0 1020200 -388.99923 -388.99923 3.0581463e-05 0.00022527666 0.0033016314 -0.0034351637 -388.99923 0 1020300 -388.99923 -388.99923 1.3462857e-07 2.0402765e-06 -4.78331e-07 -1.1580598e-06 -388.99923 0 1020375 -388.99923 -388.99923 -7.7036443e-09 -8.2857617e-09 -9.0023221e-09 -5.8228491e-09 -388.99923 0 Loop time of 0.690372 on 1 procs for 903 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 = -388.994848447 -388.999229948 -388.999229948 Force two-norm initial, final = 0.455707 1.82754e-11 Force max component initial, final = 0.381023 1.08556e-11 Final line search alpha, max atom move = 1 1.08556e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58218 | 0.58218 | 0.58218 | 0.0 | 84.33 Neigh | 0.020545 | 0.020545 | 0.020545 | 0.0 | 2.98 Comm | 0.021528 | 0.021528 | 0.021528 | 0.0 | 3.12 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.02 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.12 Other | | 0.06515 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020375 -388.89951 -388.89951 149.28146 -12.702479 45.892015 414.65483 -388.89951 0 1020400 -388.90422 -388.90422 4.8771425 -114.20778 107.23054 21.608672 -388.90422 0 1020500 -388.90445 -388.90445 0.74063766 1.3574179 1.0835632 -0.21906817 -388.90445 0 1020600 -388.90445 -388.90445 0.22448751 0.48173593 0.59922995 -0.40750337 -388.90445 0 1020700 -388.90445 -388.90445 0.04214085 0.063923349 0.04765619 0.014843011 -388.90445 0 1020800 -388.90445 -388.90445 -0.00076126494 0.010237952 -0.016813602 0.0042918556 -388.90445 0 1020900 -388.90445 -388.90445 -0.00089124926 0.00058676787 -0.0021904736 -0.001070042 -388.90445 0 1021000 -388.90445 -388.90445 -1.229442e-05 -1.1940335e-05 -1.1532803e-05 -1.3410122e-05 -388.90445 0 1021100 -388.90445 -388.90445 -6.5499208e-08 -9.3773121e-08 -7.8861824e-08 -2.3862679e-08 -388.90445 0 1021198 -388.90445 -388.90445 -1.169062e-08 -1.2933853e-08 -1.2295335e-08 -9.8426715e-09 -388.90445 0 Loop time of 0.685276 on 1 procs for 823 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.89950553 -388.904453083 -388.904453083 Force two-norm initial, final = 0.556435 2.88475e-11 Force max component initial, final = 0.50011 1.56083e-11 Final line search alpha, max atom move = 1 1.56083e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56958 | 0.56958 | 0.56958 | 0.0 | 83.12 Neigh | 0.028251 | 0.028251 | 0.028251 | 0.0 | 4.12 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 3.14 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00083971 | 0.00083971 | 0.00083971 | 0.0 | 0.12 Other | | 0.06493 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021198 -388.80903 -388.80903 170.9346 6.5712545 32.369765 473.86279 -388.80903 0 1021200 -388.80929 -388.80929 9.6514852 68.220124 60.962416 -100.22808 -388.80929 0 1021300 -388.81439 -388.81439 -0.78437379 12.828507 1.6087925 -16.790421 -388.81439 0 1021400 -388.8144 -388.8144 1.2537592 1.1342488 0.20044086 2.426588 -388.8144 0 1021500 -388.8144 -388.8144 0.12462922 0.1405172 0.13077619 0.10259428 -388.8144 0 1021600 -388.8144 -388.8144 -0.013727834 -0.018399519 -0.033077156 0.010293173 -388.8144 0 1021700 -388.8144 -388.8144 -0.0032620167 -0.0053591698 -0.0026792649 -0.0017476155 -388.8144 0 1021800 -388.8144 -388.8144 2.3703098e-05 2.7764995e-05 2.2719789e-05 2.0624509e-05 -388.8144 0 1021900 -388.8144 -388.8144 -4.2290153e-09 -3.2027768e-08 -3.1863869e-09 2.2527109e-08 -388.8144 0 1022000 -388.8144 -388.8144 -6.3263822e-11 1.5758318e-09 -2.2777333e-08 2.1011709e-08 -388.8144 0 1022011 -388.8144 -388.8144 3.6208314e-09 2.6795324e-09 3.5957553e-09 4.5872065e-09 -388.8144 0 Loop time of 0.644662 on 1 procs for 813 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.809027757 -388.814401039 -388.814401039 Force two-norm initial, final = 0.617134 8.31363e-12 Force max component initial, final = 0.571729 5.53396e-12 Final line search alpha, max atom move = 1 5.53396e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52783 | 0.52783 | 0.52783 | 0.0 | 81.88 Neigh | 0.036977 | 0.036977 | 0.036977 | 0.0 | 5.74 Comm | 0.02076 | 0.02076 | 0.02076 | 0.0 | 3.22 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.12 Other | | 0.05817 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 98 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022011 -388.82711 -388.82711 -142.8604 -43.948231 -111.81677 -272.81619 -388.82711 0 1022100 -388.82803 -388.82803 1.5982315 -0.20494928 3.0122533 1.9873906 -388.82803 0 1022200 -388.82805 -388.82805 -0.5594391 -0.65548046 0.029111475 -1.0519483 -388.82805 0 1022300 -388.82805 -388.82805 0.063932069 -0.34045206 0.29837207 0.2338762 -388.82805 0 1022400 -388.82805 -388.82805 0.0010153835 0.0097937765 0.0067409619 -0.013488588 -388.82805 0 1022500 -388.82805 -388.82805 -0.014479922 -0.018910532 -0.019802705 -0.0047265298 -388.82805 0 1022532 -388.82805 -388.82805 -8.378735e-05 0.00038994464 0.00021886418 -0.00086017087 -388.82805 0 Loop time of 0.43908 on 1 procs for 521 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 = -388.827106283 -388.828051989 -388.828051989 Force two-norm initial, final = 0.366098 3.15754e-06 Force max component initial, final = 0.329315 1.03832e-06 Final line search alpha, max atom move = 1 1.03832e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34581 | 0.34581 | 0.34581 | 0.0 | 78.76 Neigh | 0.039146 | 0.039146 | 0.039146 | 0.0 | 8.92 Comm | 0.014973 | 0.014973 | 0.014973 | 0.0 | 3.41 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.11 Other | | 0.03856 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022532 -388.7412 -388.7412 168.71289 23.35543 -2.4241907 485.20742 -388.7412 0 1022600 -388.74682 -388.74682 5.3817315 -13.95903 19.268437 10.835787 -388.74682 0 1022700 -388.74693 -388.74693 -1.727722 -1.6751427 -1.9872131 -1.5208103 -388.74693 0 1022800 -388.74693 -388.74693 4.9140293e-05 0.0011149 -0.0052396318 0.0042721527 -388.74693 0 1022900 -388.74693 -388.74693 5.5696819e-07 -2.2758363e-05 -0.00015164298 0.00017607225 -388.74693 0 1023000 -388.74693 -388.74693 4.1107787e-08 1.3762473e-06 -1.6659417e-06 4.1301772e-07 -388.74693 0 1023025 -388.74693 -388.74693 -2.1343619e-08 -4.3055307e-08 -9.7339753e-09 -1.1241573e-08 -388.74693 0 Loop time of 0.422227 on 1 procs for 493 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 = -388.741202608 -388.746929719 -388.746929719 Force two-norm initial, final = 0.625964 8.83658e-11 Force max component initial, final = 0.585508 5.19911e-11 Final line search alpha, max atom move = 1 5.19911e-11 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33252 | 0.33252 | 0.33252 | 0.0 | 78.75 Neigh | 0.037342 | 0.037342 | 0.037342 | 0.0 | 8.84 Comm | 0.014038 | 0.014038 | 0.014038 | 0.0 | 3.32 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.11 Other | | 0.03775 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 86 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023025 -388.67718 -388.67718 233.07835 153.67141 38.300704 507.26295 -388.67718 0 1023100 -388.68408 -388.68408 1.9548427 0.58460181 1.8017748 3.4781515 -388.68408 0 1023200 -388.68415 -388.68415 0.09914065 0.55633408 0.0045259443 -0.26343808 -388.68415 0 1023300 -388.68415 -388.68415 -0.051879173 -0.34931406 -0.32176897 0.51544551 -388.68415 0 1023400 -388.68415 -388.68415 0.036618765 0.054091276 0.024946257 0.030818761 -388.68415 0 1023500 -388.68415 -388.68415 0.018470463 -0.0064744726 0.091956265 -0.030070403 -388.68415 0 1023600 -388.68415 -388.68415 0.006147432 0.008888948 0.0062300128 0.0033233352 -388.68415 0 1023700 -388.68415 -388.68415 0.00095142056 0.0037066574 0.00027690399 -0.0011292997 -388.68415 0 1023800 -388.68415 -388.68415 -1.8233247e-07 -3.6683332e-05 -2.0271742e-05 5.6408076e-05 -388.68415 0 1023900 -388.68415 -388.68415 -7.3678393e-10 -3.9513458e-09 4.0849484e-08 -3.910849e-08 -388.68415 0 1024000 -388.68415 -388.68415 3.2694698e-08 1.8847922e-08 3.2103809e-08 4.7132364e-08 -388.68415 0 1024091 -388.68415 -388.68415 1.6868074e-10 -1.6619449e-10 2.6473753e-10 4.0749919e-10 -388.68415 0 Loop time of 0.810767 on 1 procs for 1066 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.677179657 -388.68415445 -388.68415445 Force two-norm initial, final = 0.675957 1.86408e-12 Force max component initial, final = 0.612476 4.92007e-13 Final line search alpha, max atom move = 1 4.92007e-13 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68046 | 0.68046 | 0.68046 | 0.0 | 83.93 Neigh | 0.029689 | 0.029689 | 0.029689 | 0.0 | 3.66 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 3.12 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.11 Other | | 0.07426 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024091 -388.63628 -388.63628 244.64472 238.58363 42.43688 452.91364 -388.63628 0 1024100 -388.64013 -388.64013 -60.263216 24.10354 -212.84253 7.9493367 -388.64013 0 1024200 -388.6432 -388.6432 -71.354878 -104.36346 -80.588368 -29.112806 -388.6432 0 1024300 -388.64346 -388.64346 6.4457029 4.4399721 3.1412721 11.755865 -388.64346 0 1024400 -388.64349 -388.64349 7.946971 9.4297278 9.2282237 5.1829613 -388.64349 0 1024500 -388.6435 -388.6435 3.9692823 3.0955028 0.65268062 8.1596634 -388.6435 0 1024600 -388.6435 -388.6435 1.7479352 3.1655492 1.2754881 0.80276832 -388.6435 0 1024700 -388.6435 -388.6435 0.46556964 -0.038817469 0.83055488 0.60497152 -388.6435 0 1024800 -388.64351 -388.64351 0.0068282913 -0.11256029 2.8893477e-05 0.13301627 -388.64351 0 1024900 -388.64351 -388.64351 -0.025485013 -0.03075638 -0.023675281 -0.022023378 -388.64351 0 1025000 -388.64351 -388.64351 -1.1713339e-05 3.169044e-05 -0.00014566284 7.8832381e-05 -388.64351 0 1025100 -388.64351 -388.64351 7.4352331e-06 3.2381014e-06 1.0397537e-05 8.6700609e-06 -388.64351 0 1025200 -388.64351 -388.64351 8.3057726e-08 7.411831e-07 3.7586049e-07 -8.6787041e-07 -388.64351 0 1025300 -388.64351 -388.64351 2.1872702e-09 -1.697259e-08 8.8572833e-09 1.4677118e-08 -388.64351 0 1025400 -388.64351 -388.64351 -6.1331054e-09 8.8371089e-09 1.7287056e-09 -2.8965131e-08 -388.64351 0 1025405 -388.64351 -388.64351 -3.6578163e-09 -1.8671593e-09 -2.5568288e-08 1.6461998e-08 -388.64351 0 Loop time of 1.15193 on 1 procs for 1314 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636283441 -388.643505261 -388.643505261 Force two-norm initial, final = 0.646363 4.94733e-11 Force max component initial, final = 0.547328 3.09365e-11 Final line search alpha, max atom move = 1 3.09365e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86956 | 0.86956 | 0.86956 | 0.0 | 75.49 Neigh | 0.14423 | 0.14423 | 0.14423 | 0.0 | 12.52 Comm | 0.040009 | 0.040009 | 0.040009 | 0.0 | 3.47 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.11 Other | | 0.09666 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 356 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025405 -388.61756 -388.61756 234.03703 305.46297 33.747214 362.9009 -388.61756 0 1025500 -388.62294 -388.62294 -10.350332 -7.2266665 -15.556304 -8.2680243 -388.62294 0 1025600 -388.62323 -388.62323 0.71899989 -1.0427351 -3.9458103 7.145545 -388.62323 0 1025700 -388.62323 -388.62323 0.31585292 -0.11092438 1.1370731 -0.07858992 -388.62323 0 1025800 -388.62323 -388.62323 -0.0065836187 0.042765687 -0.044046123 -0.01847042 -388.62323 0 1025900 -388.62323 -388.62323 0.00036175127 0.0021787677 -0.0041782911 0.0030847772 -388.62323 0 1026000 -388.62323 -388.62323 2.9125877e-05 -7.3563279e-06 0.00035710354 -0.00026236958 -388.62323 0 1026100 -388.62323 -388.62323 -1.4549351e-06 -1.9907826e-06 -2.5759951e-06 2.0197235e-07 -388.62323 0 1026200 -388.62323 -388.62323 5.287605e-10 -5.5400836e-10 1.7218467e-09 4.184432e-10 -388.62323 0 1026300 -388.62323 -388.62323 1.4349527e-09 1.2279127e-09 1.4887199e-09 1.5882254e-09 -388.62323 0 1026324 -388.62323 -388.62323 -1.7619225e-09 -5.1174031e-10 -5.1167785e-09 3.4275121e-10 -388.62323 0 Loop time of 0.761074 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.617564501 -388.623234218 -388.623234218 Force two-norm initial, final = 0.593178 6.42877e-12 Force max component initial, final = 0.439033 6.19767e-12 Final line search alpha, max atom move = 1 6.19767e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.607 | 0.607 | 0.607 | 0.0 | 79.76 Neigh | 0.060762 | 0.060762 | 0.060762 | 0.0 | 7.98 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 3.28 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.11 Other | | 0.06729 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 150 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 : 1026324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026324 -388.61229 -388.61229 171.51851 291.39196 8.6477004 214.51588 -388.61229 0 1026400 -388.61432 -388.61432 2.2171957 -15.779282 13.771131 8.6597378 -388.61432 0 1026500 -388.61438 -388.61438 0.42200553 0.81956856 0.19534866 0.25109938 -388.61438 0 1026600 -388.61438 -388.61438 0.96287236 1.3123308 0.82462952 0.75165675 -388.61438 0 1026700 -388.61438 -388.61438 -0.93497006 -0.88292876 -0.94771327 -0.97426813 -388.61438 0 1026800 -388.61438 -388.61438 0.022074452 0.11418763 -0.27070376 0.22273948 -388.61438 0 1026900 -388.61438 -388.61438 0.00023841531 0.00015399989 -0.00010437639 0.00066562243 -388.61438 0 1026913 -388.61438 -388.61438 -7.90244e-06 -1.8171399e-05 5.5770328e-05 -6.1306249e-05 -388.61438 0 Loop time of 0.458093 on 1 procs for 589 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612290581 -388.61437634 -388.61437634 Force two-norm initial, final = 0.447292 6.36877e-07 Force max component initial, final = 0.352875 1.8335e-07 Final line search alpha, max atom move = 1 1.8335e-07 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37799 | 0.37799 | 0.37799 | 0.0 | 82.51 Neigh | 0.022506 | 0.022506 | 0.022506 | 0.0 | 4.91 Comm | 0.01501 | 0.01501 | 0.01501 | 0.0 | 3.28 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.11 Other | | 0.04199 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026913 -388.61053 -388.61053 110.43367 213.065 -0.66948265 118.90549 -388.61053 0 1027000 -388.61115 -388.61115 4.6063089 2.0665603 5.8059687 5.9463978 -388.61115 0 1027100 -388.61118 -388.61118 7.2455416 0.64656731 15.172965 5.9170923 -388.61118 0 1027200 -388.61122 -388.61122 -0.32333243 -4.549119 5.5744238 -1.9953021 -388.61122 0 1027300 -388.61123 -388.61123 -1.2963044 -0.83101222 -0.87475321 -2.1831477 -388.61123 0 1027400 -388.61123 -388.61123 -0.00025334496 0.00081705635 -0.00040059136 -0.0011764999 -388.61123 0 1027500 -388.61123 -388.61123 -4.0012636e-05 -2.171336e-05 -9.2863748e-05 -5.4608014e-06 -388.61123 0 1027538 -388.61123 -388.61123 -2.307623e-06 4.2803671e-05 3.7466125e-06 -5.3473152e-05 -388.61123 0 Loop time of 0.554677 on 1 procs for 625 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 = -388.610528997 -388.611225219 -388.611225219 Force two-norm initial, final = 0.299922 8.36532e-08 Force max component initial, final = 0.258184 6.48009e-08 Final line search alpha, max atom move = 1 6.48009e-08 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41528 | 0.41528 | 0.41528 | 0.0 | 74.87 Neigh | 0.072944 | 0.072944 | 0.072944 | 0.0 | 13.15 Comm | 0.019281 | 0.019281 | 0.019281 | 0.0 | 3.48 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.10 Other | | 0.04649 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15390 ave 15390 max 15390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15390 Ave neighs/atom = 132.672 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 : 1027538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027538 -388.61092 -388.61092 14.312788 48.009587 -10.521314 5.4500917 -388.61092 0 1027600 -388.61094 -388.61094 0.095167286 0.25023104 -0.27676627 0.31203708 -388.61094 0 1027700 -388.61094 -388.61094 0.56381325 0.47025781 0.71252077 0.50866116 -388.61094 0 1027800 -388.61094 -388.61094 0.23653523 0.0089324032 0.30797238 0.39270092 -388.61094 0 1027900 -388.61094 -388.61094 0.0008335934 0.013156938 0.00878793 -0.019444088 -388.61094 0 1028000 -388.61094 -388.61094 0.0010358566 0.0011368824 0.00098730447 0.00098338297 -388.61094 0 1028100 -388.61094 -388.61094 1.6236956e-07 -3.589435e-06 2.5881334e-06 1.4884103e-06 -388.61094 0 1028200 -388.61094 -388.61094 3.5033312e-08 7.4461467e-08 8.6515593e-08 -5.5877123e-08 -388.61094 0 1028211 -388.61094 -388.61094 -5.1594465e-08 -3.6650125e-08 -4.9003606e-08 -6.9129665e-08 -388.61094 0 Loop time of 0.510454 on 1 procs for 673 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 = -388.61092431 -388.610937392 -388.610937392 Force two-norm initial, final = 0.060537 1.34581e-10 Force max component initial, final = 0.0581984 8.38027e-11 Final line search alpha, max atom move = 1 8.38027e-11 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44229 | 0.44229 | 0.44229 | 0.0 | 86.65 Neigh | 0.0029309 | 0.0029309 | 0.0029309 | 0.0 | 0.57 Comm | 0.016289 | 0.016289 | 0.016289 | 0.0 | 3.19 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.02 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.12 Other | | 0.04822 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028211 -388.61257 -388.61257 -86.873704 -133.1344 -18.397266 -109.08944 -388.61257 0 1028300 -388.61299 -388.61299 -21.702183 -19.156172 -24.701297 -21.249079 -388.61299 0 1028400 -388.61301 -388.61301 0.50708271 0.60646576 0.53370322 0.38107916 -388.61301 0 1028500 -388.61301 -388.61301 0.098740895 0.1403424 0.15323954 0.0026407527 -388.61301 0 1028600 -388.61301 -388.61301 -0.094997129 -0.13003909 -0.16226997 0.0073176728 -388.61301 0 1028700 -388.61301 -388.61301 2.9577699e-05 -0.00085212566 0.00099441557 -5.3556809e-05 -388.61301 0 1028800 -388.61301 -388.61301 2.4059304e-05 2.1530804e-05 2.4112086e-05 2.6535023e-05 -388.61301 0 1028900 -388.61301 -388.61301 1.0379021e-07 1.0166023e-07 1.0013633e-07 1.0957408e-07 -388.61301 0 1029000 -388.61301 -388.61301 4.455704e-08 6.8043214e-08 2.6286946e-08 3.934096e-08 -388.61301 0 1029083 -388.61301 -388.61301 -1.2922384e-09 -1.5306737e-09 -1.8123364e-09 -5.3370499e-10 -388.61301 0 Loop time of 0.690354 on 1 procs for 872 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61257177 -388.613008548 -388.613008548 Force two-norm initial, final = 0.212364 8.84657e-12 Force max component initial, final = 0.161397 2.19615e-12 Final line search alpha, max atom move = 1 2.19615e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57984 | 0.57984 | 0.57984 | 0.0 | 83.99 Neigh | 0.022726 | 0.022726 | 0.022726 | 0.0 | 3.29 Comm | 0.02274 | 0.02274 | 0.02274 | 0.0 | 3.29 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007875 | 0.0007875 | 0.0007875 | 0.0 | 0.11 Other | | 0.06411 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029083 -388.61846 -388.61846 -156.33236 -249.42136 -29.465328 -190.11038 -388.61846 0 1029100 -388.61938 -388.61938 26.971701 11.077524 44.558356 25.279223 -388.61938 0 1029200 -388.62006 -388.62006 -0.24250835 -4.8930664 2.2967966 1.8687447 -388.62006 0 1029300 -388.62007 -388.62007 0.39095071 0.23351422 0.89709468 0.04224324 -388.62007 0 1029400 -388.62007 -388.62007 0.62435936 0.72378853 0.60962142 0.53966813 -388.62007 0 1029500 -388.62007 -388.62007 0.045096948 0.058686566 0.019042116 0.057562164 -388.62007 0 1029600 -388.62007 -388.62007 0.13687042 0.11938135 0.15241298 0.13881694 -388.62007 0 1029700 -388.62007 -388.62007 0.076648221 0.097255335 0.051899616 0.080789714 -388.62007 0 1029800 -388.62007 -388.62007 0.33423071 0.36029163 0.30699605 0.33540444 -388.62007 0 1029900 -388.62007 -388.62007 0.00044825492 0.00043846031 0.00054014687 0.00036615758 -388.62007 0 1029996 -388.62007 -388.62007 6.5318947e-06 3.1557639e-05 8.7920622e-06 -2.0754017e-05 -388.62007 0 Loop time of 0.732594 on 1 procs for 913 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 = -388.618459331 -388.620067793 -388.620067793 Force two-norm initial, final = 0.387828 4.80663e-08 Force max component initial, final = 0.30227 3.82284e-08 Final line search alpha, max atom move = 1 3.82284e-08 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61324 | 0.61324 | 0.61324 | 0.0 | 83.71 Neigh | 0.026217 | 0.026217 | 0.026217 | 0.0 | 3.58 Comm | 0.02399 | 0.02399 | 0.02399 | 0.0 | 3.27 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.11 Other | | 0.06814 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029996 -388.63189 -388.63189 -170.91314 -251.02768 -41.090806 -220.62092 -388.63189 0 1030000 -388.63296 -388.63296 -47.167118 72.363193 -138.53028 -75.334266 -388.63296 0 1030100 -388.63457 -388.63457 -4.0341953 -19.930793 -13.433872 21.262079 -388.63457 0 1030200 -388.6347 -388.6347 -8.245748 -12.015179 -12.155402 -0.56666238 -388.6347 0 1030300 -388.63476 -388.63476 -1.9435428 -5.2774353 -5.3721456 4.8189525 -388.63476 0 1030400 -388.63476 -388.63476 0.14305806 1.8333224 -0.063161368 -1.3409869 -388.63476 0 1030500 -388.63477 -388.63477 0.0027363365 0.01270866 -0.0038187 -0.00068095077 -388.63477 0 1030600 -388.63477 -388.63477 0.00034100447 0.00036395189 0.00035041519 0.00030864635 -388.63477 0 1030613 -388.63477 -388.63477 -1.7573992e-05 -0.00011562366 0.0002481005 -0.00018519881 -388.63477 0 Loop time of 0.715665 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631886013 -388.634765377 -388.634765377 Force two-norm initial, final = 0.419892 4.15766e-07 Force max component initial, final = 0.304034 3.00238e-07 Final line search alpha, max atom move = 1 3.00238e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43539 | 0.43539 | 0.43539 | 0.0 | 60.84 Neigh | 0.19944 | 0.19944 | 0.19944 | 0.0 | 27.87 Comm | 0.029617 | 0.029617 | 0.029617 | 0.0 | 4.14 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.09 Other | | 0.05047 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 456 Dangerous builds = 384 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030613 -388.65761 -388.65761 -190.32418 -212.14544 -62.97907 -295.84802 -388.65761 0 1030700 -388.66309 -388.66309 -10.153298 -38.681341 -2.8643832 11.08583 -388.66309 0 1030800 -388.66319 -388.66319 0.029772289 -1.0709325 -0.63522343 1.7954728 -388.66319 0 1030900 -388.6632 -388.6632 -0.051062917 -0.24218108 0.14995881 -0.060966481 -388.6632 0 1031000 -388.6632 -388.6632 -0.043563605 -0.024508026 0.1937079 -0.29989069 -388.6632 0 1031100 -388.6632 -388.6632 -0.053332395 -0.25332082 0.13021053 -0.036886894 -388.6632 0 1031200 -388.6632 -388.6632 -0.0023706946 -0.0014717225 -0.0039641131 -0.0016762482 -388.6632 0 1031300 -388.6632 -388.6632 -0.039651836 -0.028572492 -0.063086226 -0.02729679 -388.6632 0 1031400 -388.6632 -388.6632 -0.00022088387 -0.00023543606 -0.00024250169 -0.00018471386 -388.6632 0 1031500 -388.6632 -388.6632 2.812998e-09 -2.4638414e-07 1.9384071e-07 6.0982421e-08 -388.6632 0 1031600 -388.6632 -388.6632 3.047518e-08 3.3673389e-08 4.2940905e-08 1.4811246e-08 -388.6632 0 1031628 -388.6632 -388.6632 -9.6818495e-09 -6.5623423e-09 -2.8445415e-09 -1.9638665e-08 -388.6632 0 Loop time of 0.827468 on 1 procs for 1015 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.657610604 -388.663196268 -388.663196268 Force two-norm initial, final = 0.468878 4.38568e-11 Force max component initial, final = 0.35805 2.37669e-11 Final line search alpha, max atom move = 1 2.37669e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68365 | 0.68365 | 0.68365 | 0.0 | 82.62 Neigh | 0.039064 | 0.039064 | 0.039064 | 0.0 | 4.72 Comm | 0.027277 | 0.027277 | 0.027277 | 0.0 | 3.30 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.12 Other | | 0.07634 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031628 -388.70431 -388.70431 -222.02219 -178.0541 -72.259502 -415.75297 -388.70431 0 1031700 -388.7109 -388.7109 -11.194235 -61.600934 -19.844583 47.862811 -388.7109 0 1031800 -388.71193 -388.71193 24.037332 11.829678 3.0236111 57.258709 -388.71193 0 1031900 -388.71226 -388.71226 6.9387374 -2.3683684 1.1643278 22.020253 -388.71226 0 1032000 -388.7123 -388.7123 -3.4067907 -4.0160861 -3.8764278 -2.3278583 -388.7123 0 1032100 -388.71231 -388.71231 -0.12443706 -0.79424186 0.17382654 0.24710414 -388.71231 0 1032200 -388.71231 -388.71231 0.42678824 0.49321983 0.54739043 0.23975447 -388.71231 0 1032300 -388.71231 -388.71231 0.1013128 0.10759664 0.099253402 0.097088367 -388.71231 0 1032400 -388.71231 -388.71231 0.15346191 0.15319217 0.16165156 0.145542 -388.71231 0 1032500 -388.71231 -388.71231 -0.0001695284 -8.7138208e-05 -0.00017479148 -0.00024665551 -388.71231 0 1032576 -388.71231 -388.71231 7.0228162e-05 8.5580562e-05 4.1951372e-05 8.3152552e-05 -388.71231 0 Loop time of 0.996529 on 1 procs for 948 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 = -388.70431246 -388.712308832 -388.712308832 Force two-norm initial, final = 0.578536 1.53482e-07 Force max component initial, final = 0.502664 1.03357e-07 Final line search alpha, max atom move = 1 1.03357e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64399 | 0.64399 | 0.64399 | 0.0 | 64.62 Neigh | 0.23807 | 0.23807 | 0.23807 | 0.0 | 23.89 Comm | 0.039542 | 0.039542 | 0.039542 | 0.0 | 3.97 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.10 Other | | 0.07378 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 558 Dangerous builds = 485 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032576 -388.77775 -388.77775 -268.15486 -126.14023 -69.246945 -609.07742 -388.77775 0 1032600 -388.78553 -388.78553 8.496237 -1.75798 19.211022 8.035669 -388.78553 0 1032700 -388.78707 -388.78707 -0.56341143 0.44775271 -1.4013281 -0.73665889 -388.78707 0 1032800 -388.78708 -388.78708 1.5846468 1.7712585 1.3409071 1.6417749 -388.78708 0 1032900 -388.78708 -388.78708 -0.058262701 -0.048080994 -0.14984261 0.0231355 -388.78708 0 1033000 -388.78708 -388.78708 0.0068349316 0.0049830608 0.010139345 0.0053823888 -388.78708 0 1033042 -388.78708 -388.78708 -3.4967956e-05 0.00093298356 -0.0014154576 0.00037757015 -388.78708 0 Loop time of 0.382575 on 1 procs for 466 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777751765 -388.787080981 -388.787080981 Force two-norm initial, final = 0.78459 2.15927e-06 Force max component initial, final = 0.735599 1.70778e-06 Final line search alpha, max atom move = 1 1.70778e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30218 | 0.30218 | 0.30218 | 0.0 | 78.99 Neigh | 0.033755 | 0.033755 | 0.033755 | 0.0 | 8.82 Comm | 0.013206 | 0.013206 | 0.013206 | 0.0 | 3.45 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.11 Other | | 0.03294 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033042 -388.87467 -388.87467 -247.61795 -37.646078 -33.201254 -672.00653 -388.87467 0 1033100 -388.88247 -388.88247 -19.602614 -23.372181 -23.595135 -11.840525 -388.88247 0 1033200 -388.88291 -388.88291 -0.83446417 3.8464943 -13.288 6.9381135 -388.88291 0 1033300 -388.88291 -388.88291 -0.7074172 -1.1219518 -0.49410333 -0.50619648 -388.88291 0 1033400 -388.88291 -388.88291 0.051937717 -0.19953692 0.15963955 0.19571052 -388.88291 0 1033500 -388.88291 -388.88291 0.1278502 -0.49157264 0.40856311 0.46656013 -388.88291 0 1033600 -388.88291 -388.88291 0.024823598 -0.064285564 0.14229334 -0.0035369851 -388.88291 0 1033700 -388.88291 -388.88291 0.0018597295 -0.0022249339 0.011286003 -0.0034818802 -388.88291 0 1033800 -388.88291 -388.88291 -0.00085239592 -2.0834072e-06 -0.0017278681 -0.00082723626 -388.88291 0 1033900 -388.88291 -388.88291 -7.2840782e-08 -3.0451039e-07 2.9854233e-07 -2.1255428e-07 -388.88291 0 1034000 -388.88291 -388.88291 -3.4073286e-09 -2.9782989e-09 -4.3026953e-09 -2.9409917e-09 -388.88291 0 1034045 -388.88291 -388.88291 1.7910119e-09 1.2982982e-09 5.3511228e-09 -1.2763852e-09 -388.88291 0 Loop time of 0.795002 on 1 procs for 1003 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 = -388.874665127 -388.882911529 -388.882911529 Force two-norm initial, final = 0.844671 1.08832e-11 Force max component initial, final = 0.810831 6.45174e-12 Final line search alpha, max atom move = 1 6.45174e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64258 | 0.64258 | 0.64258 | 0.0 | 80.83 Neigh | 0.054531 | 0.054531 | 0.054531 | 0.0 | 6.86 Comm | 0.027001 | 0.027001 | 0.027001 | 0.0 | 3.40 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.11 Other | | 0.0698 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 126 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 : 1034045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034045 -388.98482 -388.98482 -236.31083 -11.866657 -21.632332 -675.43351 -388.98482 0 1034100 -388.99208 -388.99208 -1.782857 -3.7747067 -2.1173521 0.54348767 -388.99208 0 1034200 -388.99226 -388.99226 0.52617641 2.3907186 -1.217269 0.4050796 -388.99226 0 1034300 -388.99226 -388.99226 0.53335598 -0.45716204 -1.5385791 3.595809 -388.99226 0 1034400 -388.99226 -388.99226 -0.27830977 0.1961544 -0.52556291 -0.5055208 -388.99226 0 1034500 -388.99226 -388.99226 -0.024221158 0.49025806 0.20527588 -0.76819742 -388.99226 0 1034600 -388.99226 -388.99226 0.034614422 -0.075388193 -0.018802823 0.19803428 -388.99226 0 1034700 -388.99226 -388.99226 0.083349207 0.040705113 0.25933561 -0.0499931 -388.99226 0 1034800 -388.99226 -388.99226 0.029188584 0.022689387 -0.0045705581 0.069446924 -388.99226 0 1034900 -388.99226 -388.99226 8.6229831e-05 9.6213516e-05 7.2720609e-05 8.9755369e-05 -388.99226 0 1035000 -388.99226 -388.99226 1.0741419e-06 1.419219e-06 6.0385766e-07 1.1993491e-06 -388.99226 0 1035100 -388.99226 -388.99226 6.2053719e-09 8.5436949e-08 2.5045817e-09 -6.9325415e-08 -388.99226 0 1035200 -388.99226 -388.99226 9.6750918e-10 -5.6976574e-09 1.9468207e-08 -1.0868022e-08 -388.99226 0 1035240 -388.99226 -388.99226 -5.5784835e-10 1.4372305e-10 -1.4706619e-10 -1.6702019e-09 -388.99226 0 Loop time of 0.908228 on 1 procs for 1195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.98482283 -388.992264562 -388.992264562 Force two-norm initial, final = 0.850603 2.82845e-12 Force max component initial, final = 0.814404 2.01448e-12 Final line search alpha, max atom move = 1 2.01448e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75746 | 0.75746 | 0.75746 | 0.0 | 83.40 Neigh | 0.03771 | 0.03771 | 0.03771 | 0.0 | 4.15 Comm | 0.028708 | 0.028708 | 0.028708 | 0.0 | 3.16 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.03 Modify | 0.0010321 | 0.0010321 | 0.0010321 | 0.0 | 0.11 Other | | 0.08308 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035240 -389.1012 -389.1012 -235.69748 -13.24419 -29.029954 -664.81829 -389.1012 0 1035300 -389.1081 -389.1081 -46.892098 -39.888514 -38.483336 -62.304446 -389.1081 0 1035400 -389.10835 -389.10835 -0.76769669 -1.2965166 -0.64473559 -0.36183789 -389.10835 0 1035500 -389.10835 -389.10835 -0.80972357 -0.61529923 -0.2429748 -1.5708967 -389.10835 0 1035600 -389.10835 -389.10835 0.010481525 -0.010742043 -0.26599539 0.30818201 -389.10835 0 1035683 -389.10835 -389.10835 -0.00020735432 -0.00054455866 0.00067180201 -0.00074930631 -389.10835 0 Loop time of 0.413813 on 1 procs for 443 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 = -389.101203229 -389.108354928 -389.108354928 Force two-norm initial, final = 0.842914 2.18775e-06 Force max component initial, final = 0.80119 9.03285e-07 Final line search alpha, max atom move = 1 9.03285e-07 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29085 | 0.29085 | 0.29085 | 0.0 | 70.28 Neigh | 0.075577 | 0.075577 | 0.075577 | 0.0 | 18.26 Comm | 0.014963 | 0.014963 | 0.014963 | 0.0 | 3.62 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.07 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.09 Other | | 0.03175 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 200 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 : 1035683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035683 -389.21681 -389.21681 -217.66225 -14.145534 -31.782454 -607.05876 -389.21681 0 1035700 -389.22207 -389.22207 -11.810459 26.390025 -3.8354807 -57.985922 -389.22207 0 1035800 -389.2228 -389.2228 -11.969669 -26.326553 -10.225741 0.64328807 -389.2228 0 1035900 -389.22284 -389.22284 3.6892536 1.9680497 3.0604911 6.0392199 -389.22284 0 1036000 -389.22284 -389.22284 1.3477153 1.9843233 3.0748588 -1.0160363 -389.22284 0 1036100 -389.22284 -389.22284 0.068263154 -0.096344521 0.35592138 -0.054787397 -389.22284 0 1036200 -389.22284 -389.22284 0.46466305 0.42203834 0.54122666 0.43072417 -389.22284 0 1036300 -389.22284 -389.22284 0.087515249 0.10370979 0.143848 0.014987961 -389.22284 0 1036400 -389.22284 -389.22284 0.00048759247 -0.0082154487 0.0064620395 0.0032161866 -389.22284 0 1036500 -389.22284 -389.22284 0.00051767073 0.00069276537 0.00033332423 0.00052692259 -389.22284 0 1036600 -389.22284 -389.22284 -1.0318254e-06 -4.8632356e-06 2.5045309e-06 -7.3677163e-07 -389.22284 0 1036700 -389.22284 -389.22284 -1.0176465e-09 4.9085673e-09 -4.2706784e-09 -3.6908286e-09 -389.22284 0 1036722 -389.22284 -389.22284 9.5582705e-09 7.2612976e-09 9.4921557e-09 1.1921358e-08 -389.22284 0 Loop time of 0.933241 on 1 procs for 1039 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.216807749 -389.222844516 -389.222844516 Force two-norm initial, final = 0.774073 2.10817e-11 Force max component initial, final = 0.731276 1.4365e-11 Final line search alpha, max atom move = 1 1.4365e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71303 | 0.71303 | 0.71303 | 0.0 | 76.40 Neigh | 0.10845 | 0.10845 | 0.10845 | 0.0 | 11.62 Comm | 0.031429 | 0.031429 | 0.031429 | 0.0 | 3.37 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.11 Other | | 0.07914 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1036722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036722 -389.32255 -389.32255 -234.89362 -88.431176 -39.235759 -577.01393 -389.32255 0 1036800 -389.32796 -389.32796 14.505014 -18.994681 33.209565 29.300157 -389.32796 0 1036900 -389.32805 -389.32805 -13.243663 -13.458726 -15.972176 -10.300086 -389.32805 0 1037000 -389.32805 -389.32805 2.7294808 2.809874 3.1016999 2.2768683 -389.32805 0 1037100 -389.32805 -389.32805 0.080255489 0.11893659 0.1328845 -0.01105462 -389.32805 0 1037200 -389.32805 -389.32805 -0.0047794201 -0.010746828 -0.0007103677 -0.0028810649 -389.32805 0 1037300 -389.32805 -389.32805 -4.5994945e-05 -0.0001320187 5.9837022e-05 -6.580316e-05 -389.32805 0 1037348 -389.32805 -389.32805 1.1842824e-05 1.4251835e-05 1.1585784e-05 9.6908539e-06 -389.32805 0 Loop time of 0.581568 on 1 procs for 626 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322550678 -389.32805129 -389.32805129 Force two-norm initial, final = 0.74419 2.74443e-08 Force max component initial, final = 0.694853 1.71531e-08 Final line search alpha, max atom move = 1 1.71531e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43327 | 0.43327 | 0.43327 | 0.0 | 74.50 Neigh | 0.078995 | 0.078995 | 0.078995 | 0.0 | 13.58 Comm | 0.020014 | 0.020014 | 0.020014 | 0.0 | 3.44 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.10 Other | | 0.04861 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 182 Dangerous builds = 122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037348 -389.41429 -389.41429 -241.51715 -155.69961 -33.302273 -535.54956 -389.41429 0 1037400 -389.41889 -389.41889 -75.023673 -113.10968 -55.515339 -56.445995 -389.41889 0 1037500 -389.419 -389.419 -1.0427577 -1.7674953 -3.9703359 2.6095582 -389.419 0 1037600 -389.419 -389.419 -1.2794072 -1.2249341 -0.9008517 -1.7124359 -389.419 0 1037700 -389.419 -389.419 0.001922514 -0.0050027207 -0.001687781 0.012458044 -389.419 0 1037800 -389.419 -389.419 -5.7526033e-05 3.3516615e-05 -0.00017908823 -2.7006486e-05 -389.419 0 1037900 -389.419 -389.419 -2.9122829e-07 -6.6871754e-07 -2.9511542e-06 2.7461869e-06 -389.419 0 1037998 -389.419 -389.419 -3.1551113e-09 1.4123125e-08 9.9342992e-09 -3.3522758e-08 -389.419 0 Loop time of 0.547191 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 = -389.41428548 -389.418998688 -389.418998688 Force two-norm initial, final = 0.707407 4.60487e-11 Force max component initial, final = 0.644702 4.03632e-11 Final line search alpha, max atom move = 1 4.03632e-11 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43082 | 0.43082 | 0.43082 | 0.0 | 78.73 Neigh | 0.051245 | 0.051245 | 0.051245 | 0.0 | 9.37 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 3.26 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.11 Other | | 0.04662 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037998 -389.48711 -389.48711 -181.17405 -166.45858 9.4595636 -386.52312 -389.48711 0 1038000 -389.48727 -389.48727 -19.591636 -28.385263 -78.575533 48.185889 -389.48727 0 1038100 -389.4898 -389.4898 1.648661 1.6616944 1.656312 1.6279766 -389.4898 0 1038200 -389.4898 -389.4898 0.65703751 0.86178853 0.151422 0.95790199 -389.4898 0 1038300 -389.4898 -389.4898 0.36346852 1.0173029 -0.51259283 0.5856955 -389.4898 0 1038400 -389.4898 -389.4898 -0.00040797743 -0.0038105205 -0.00025101057 0.0028375988 -389.4898 0 1038500 -389.4898 -389.4898 8.8701969e-07 -2.4608812e-05 3.6770545e-05 -9.5006745e-06 -389.4898 0 1038600 -389.4898 -389.4898 1.008095e-05 7.9124179e-06 8.4934872e-06 1.3836944e-05 -389.4898 0 1038700 -389.4898 -389.4898 1.6878831e-08 -1.7531937e-08 3.0401309e-08 3.7767122e-08 -389.4898 0 1038704 -389.4898 -389.4898 -1.673143e-09 -2.3838044e-09 3.1223591e-10 -2.9478605e-09 -389.4898 0 Loop time of 0.558745 on 1 procs for 706 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 = -389.487106625 -389.489802063 -389.489802063 Force two-norm initial, final = 0.534474 2.08966e-11 Force max component initial, final = 0.465146 4.4417e-12 Final line search alpha, max atom move = 1 4.4417e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46805 | 0.46805 | 0.46805 | 0.0 | 83.77 Neigh | 0.021325 | 0.021325 | 0.021325 | 0.0 | 3.82 Comm | 0.017288 | 0.017288 | 0.017288 | 0.0 | 3.09 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.12 Other | | 0.05125 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1038704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038704 -389.5348 -389.5348 -101.67869 -160.00233 53.284674 -198.31842 -389.5348 0 1038800 -389.53578 -389.53578 1.4923796 8.0592045 -8.1734039 4.5913383 -389.53578 0 1038900 -389.53578 -389.53578 -0.0012138452 -0.021098082 0.0052418612 0.012214685 -389.53578 0 1039000 -389.53578 -389.53578 -1.2816668e-05 1.1424855e-05 4.1998919e-05 -9.1873778e-05 -389.53578 0 1039100 -389.53578 -389.53578 2.517941e-07 -1.9584469e-05 -4.4932169e-06 2.4833068e-05 -389.53578 0 1039200 -389.53578 -389.53578 -1.3598149e-09 -1.1423747e-08 1.1732305e-09 6.1710713e-09 -389.53578 0 1039235 -389.53578 -389.53578 2.5148041e-10 6.5011368e-09 8.3524115e-09 -1.4099107e-08 -389.53578 0 Loop time of 0.426462 on 1 procs for 531 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 = -389.534795973 -389.53577846 -389.53577846 Force two-norm initial, final = 0.330395 2.12595e-11 Force max component initial, final = 0.238601 1.69638e-11 Final line search alpha, max atom move = 1 1.69638e-11 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36104 | 0.36104 | 0.36104 | 0.0 | 84.66 Neigh | 0.011721 | 0.011721 | 0.011721 | 0.0 | 2.75 Comm | 0.013098 | 0.013098 | 0.013098 | 0.0 | 3.07 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.12 Other | | 0.03999 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039235 -389.55714 -389.55714 -6.1084101 -97.34771 81.635163 -2.6126824 -389.55714 0 1039300 -389.55721 -389.55721 -0.17580421 -0.16328991 -0.25783945 -0.10628328 -389.55721 0 1039400 -389.55721 -389.55721 -0.0015823456 -0.0049634015 -0.0036799418 0.0038963066 -389.55721 0 1039500 -389.55721 -389.55721 -1.870327e-06 9.8262712e-07 -4.6528107e-06 -1.9407974e-06 -389.55721 0 1039600 -389.55721 -389.55721 1.5007938e-08 2.5720662e-08 9.737189e-09 9.5659638e-09 -389.55721 0 1039700 -389.55721 -389.55721 -3.8344909e-08 -4.5134514e-08 -6.0062013e-08 -9.8382e-09 -389.55721 0 1039800 -389.55721 -389.55721 2.1664255e-09 3.6272509e-10 5.4152818e-09 7.2126963e-10 -389.55721 0 1039840 -389.55721 -389.55721 2.9463449e-09 3.6522801e-09 3.7869467e-09 1.3998079e-09 -389.55721 0 Loop time of 0.454338 on 1 procs for 605 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 = -389.557137662 -389.557210335 -389.557210335 Force two-norm initial, final = 0.155855 6.74105e-12 Force max component initial, final = 0.117105 4.55485e-12 Final line search alpha, max atom move = 1 4.55485e-12 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39708 | 0.39708 | 0.39708 | 0.0 | 87.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013364 | 0.013364 | 0.013364 | 0.0 | 2.94 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.12 Other | | 0.04326 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1039840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039840 -389.55664 -389.55664 68.110966 -35.951444 104.8404 135.44395 -389.55664 0 1039900 -389.5568 -389.5568 7.7395339 6.7941172 12.289156 4.1353281 -389.5568 0 1040000 -389.55681 -389.55681 -0.027210935 -0.23471482 0.11989285 0.033189164 -389.55681 0 1040100 -389.55681 -389.55681 -0.0091070927 -0.0089045468 -0.0090187251 -0.0093980062 -389.55681 0 1040200 -389.55681 -389.55681 1.275563e-05 1.2742109e-05 1.2615227e-05 1.2909552e-05 -389.55681 0 1040228 -389.55681 -389.55681 4.8779143e-08 2.2281552e-06 -2.1296966e-06 4.7878759e-08 -389.55681 0 Loop time of 0.306822 on 1 procs for 388 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 = -389.556644 -389.556805736 -389.556805736 Force two-norm initial, final = 0.213226 8.86883e-09 Force max component initial, final = 0.162931 2.68094e-09 Final line search alpha, max atom move = 1 2.68094e-09 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26182 | 0.26182 | 0.26182 | 0.0 | 85.33 Neigh | 0.0051289 | 0.0051289 | 0.0051289 | 0.0 | 1.67 Comm | 0.0095551 | 0.0095551 | 0.0095551 | 0.0 | 3.11 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.02 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.12 Other | | 0.02988 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040228 -389.53623 -389.53623 106.16594 4.2938154 110.38265 203.82135 -389.53623 0 1040300 -389.53674 -389.53674 2.2732046 2.252471 3.7770575 0.79008521 -389.53674 0 1040400 -389.53675 -389.53675 0.38439891 -0.012181077 0.16961638 0.99576143 -389.53675 0 1040500 -389.53675 -389.53675 0.097100634 -0.14216837 0.57499711 -0.14152683 -389.53675 0 1040600 -389.53675 -389.53675 -0.54349801 -0.67600796 -0.45822364 -0.49626243 -389.53675 0 1040700 -389.53675 -389.53675 -0.0032225247 -0.0041945767 -0.0011252474 -0.0043477499 -389.53675 0 1040800 -389.53675 -389.53675 -1.5039702e-07 -1.6281551e-06 2.3559762e-06 -1.1790122e-06 -389.53675 0 1040900 -389.53675 -389.53675 4.8332476e-08 5.8628803e-08 5.4153413e-08 3.2215212e-08 -389.53675 0 1040939 -389.53675 -389.53675 3.4586709e-09 -7.6096963e-11 6.7236381e-10 9.7797458e-09 -389.53675 0 Loop time of 0.553045 on 1 procs for 711 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.536225691 -389.536745935 -389.536745935 Force two-norm initial, final = 0.289078 1.3039e-11 Force max component initial, final = 0.245206 1.1765e-11 Final line search alpha, max atom move = 1 1.1765e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47465 | 0.47465 | 0.47465 | 0.0 | 85.83 Neigh | 0.0087273 | 0.0087273 | 0.0087273 | 0.0 | 1.58 Comm | 0.016628 | 0.016628 | 0.016628 | 0.0 | 3.01 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.12 Other | | 0.05224 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1040939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040939 -389.5001 -389.5001 89.114064 -22.074396 100.61974 188.79685 -389.5001 0 1041000 -389.50076 -389.50076 -1.182728 -2.7082184 -0.95924916 0.11928357 -389.50076 0 1041100 -389.50076 -389.50076 -2.5971403 -2.9166389 -2.984569 -1.8902129 -389.50076 0 1041200 -389.50076 -389.50076 -0.021089604 0.6230066 -0.57010104 -0.11617438 -389.50076 0 1041300 -389.50076 -389.50076 0.009271738 0.049649797 -0.13895745 0.11712287 -389.50076 0 1041344 -389.50076 -389.50076 -0.0031176001 0.0021059285 -0.010291666 -0.0011670625 -389.50076 0 Loop time of 0.336051 on 1 procs for 405 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.500104911 -389.500758639 -389.500758639 Force two-norm initial, final = 0.275111 3.81213e-05 Force max component initial, final = 0.227157 1.23832e-05 Final line search alpha, max atom move = 1 1.23832e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27827 | 0.27827 | 0.27827 | 0.0 | 82.81 Neigh | 0.015691 | 0.015691 | 0.015691 | 0.0 | 4.67 Comm | 0.01057 | 0.01057 | 0.01057 | 0.0 | 3.15 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.12 Other | | 0.03103 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041344 -389.45424 -389.45424 49.809308 -71.111426 79.433871 141.10548 -389.45424 0 1041400 -389.45482 -389.45482 0.27124529 0.50576334 -0.9061029 1.2140754 -389.45482 0 1041500 -389.45483 -389.45483 0.77260034 1.025506 0.63085478 0.66144025 -389.45483 0 1041600 -389.45483 -389.45483 0.019481353 0.015944679 0.022691259 0.019808121 -389.45483 0 1041700 -389.45483 -389.45483 0.00017792549 4.8510923e-05 -0.00022440767 0.0007096732 -389.45483 0 1041724 -389.45483 -389.45483 -0.0003768313 0.0080933523 -0.0026627405 -0.0065611056 -389.45483 0 Loop time of 0.308573 on 1 procs for 380 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.454238041 -389.454825267 -389.454825267 Force two-norm initial, final = 0.232301 1.29821e-05 Force max component initial, final = 0.169792 9.74044e-06 Final line search alpha, max atom move = 1 9.74044e-06 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25696 | 0.25696 | 0.25696 | 0.0 | 83.27 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 4.19 Comm | 0.0097098 | 0.0097098 | 0.0097098 | 0.0 | 3.15 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.12 Other | | 0.02853 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041724 -389.40491 -389.40491 76.884246 -12.560413 70.764415 172.44873 -389.40491 0 1041800 -389.40559 -389.40559 -0.14706727 -0.22568198 0.11180507 -0.32732489 -389.40559 0 1041900 -389.40559 -389.40559 0.012305417 0.047975612 0.072877919 -0.083937278 -389.40559 0 1042000 -389.40559 -389.40559 0.012898089 0.094682261 0.0109142 -0.066902193 -389.40559 0 1042100 -389.40559 -389.40559 -0.0016336614 0.016844386 -0.028434806 0.0066894363 -389.40559 0 1042200 -389.40559 -389.40559 -9.4590684e-05 0.00014901198 -0.0003378876 -9.4896438e-05 -389.40559 0 1042276 -389.40559 -389.40559 -1.180943e-08 -1.1761033e-07 -1.5052371e-06 1.5874192e-06 -389.40559 0 Loop time of 0.459364 on 1 procs for 552 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404912756 -389.405591814 -389.405591814 Force two-norm initial, final = 0.244757 3.36007e-09 Force max component initial, final = 0.207518 1.91014e-09 Final line search alpha, max atom move = 1 1.91014e-09 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39023 | 0.39023 | 0.39023 | 0.0 | 84.95 Neigh | 0.010341 | 0.010341 | 0.010341 | 0.0 | 2.25 Comm | 0.013961 | 0.013961 | 0.013961 | 0.0 | 3.04 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.12 Other | | 0.04418 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042276 -389.35907 -389.35907 150.43858 117.3031 68.576008 265.43662 -389.35907 0 1042300 -389.3599 -389.3599 1.6094888 -1.7024726 -3.513713 10.044652 -389.3599 0 1042400 -389.35999 -389.35999 -0.53107794 -0.52025672 -0.58505582 -0.48792128 -389.35999 0 1042500 -389.35999 -389.35999 -0.031329747 -0.21369071 0.14300897 -0.023307492 -389.35999 0 1042600 -389.35999 -389.35999 -0.0056097809 -0.030564676 0.041002833 -0.027267501 -389.35999 0 1042700 -389.35999 -389.35999 7.1085853e-05 5.5829554e-05 9.4137419e-05 6.3290585e-05 -389.35999 0 1042800 -389.35999 -389.35999 -1.9234462e-08 -3.0845482e-09 -7.2504445e-09 -4.7368392e-08 -389.35999 0 1042873 -389.35999 -389.35999 5.740652e-09 5.6409193e-09 4.2158705e-09 7.3651661e-09 -389.35999 0 Loop time of 0.475773 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359072894 -389.359989435 -389.359989435 Force two-norm initial, final = 0.372109 1.47452e-11 Force max component initial, final = 0.319445 8.8636e-12 Final line search alpha, max atom move = 1 8.8636e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39451 | 0.39451 | 0.39451 | 0.0 | 82.92 Neigh | 0.022262 | 0.022262 | 0.022262 | 0.0 | 4.68 Comm | 0.014943 | 0.014943 | 0.014943 | 0.0 | 3.14 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.10 Other | | 0.04346 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042873 -389.32147 -389.32147 216.6829 235.73574 66.346692 347.96628 -389.32147 0 1042900 -389.3224 -389.3224 -13.755385 -14.096408 -12.705788 -14.463961 -389.3224 0 1043000 -389.3225 -389.3225 -1.4675781 -3.1988408 -2.5154008 1.3115073 -389.3225 0 1043100 -389.3225 -389.3225 -0.46945156 -0.59249296 -0.8595311 0.043669382 -389.3225 0 1043200 -389.3225 -389.3225 -0.89754874 -0.94082348 -1.1540035 -0.59781926 -389.3225 0 1043300 -389.3225 -389.3225 -0.15076681 -0.34982302 -0.022135256 -0.080342168 -389.3225 0 1043400 -389.3225 -389.3225 0.067856781 0.0824365 0.087411214 0.033722629 -389.3225 0 1043500 -389.3225 -389.3225 -0.0059323368 0.012194154 -0.012530518 -0.017460646 -389.3225 0 1043600 -389.3225 -389.3225 -0.00015785038 -0.00017404542 -0.00017320074 -0.00012630497 -389.3225 0 1043700 -389.3225 -389.3225 2.9568182e-08 -5.1584856e-07 1.9179959e-08 5.8537315e-07 -389.3225 0 1043800 -389.3225 -389.3225 -1.5924451e-08 -1.4586508e-08 -1.6508144e-08 -1.6678701e-08 -389.3225 0 1043822 -389.3225 -389.3225 -1.8310306e-09 -5.623941e-09 6.0278253e-09 -5.896976e-09 -389.3225 0 Loop time of 0.768367 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321468207 -389.322498668 -389.322498668 Force two-norm initial, final = 0.519788 1.2411e-11 Force max component initial, final = 0.418849 7.25921e-12 Final line search alpha, max atom move = 1 7.25921e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65002 | 0.65002 | 0.65002 | 0.0 | 84.60 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 2.73 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 3.07 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.12 Other | | 0.07267 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 53 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 : 1043822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043822 -389.29229 -389.29229 249.4976 278.28921 58.581397 411.62218 -389.29229 0 1043900 -389.29341 -389.29341 2.8159527 2.3932083 9.8387564 -3.7841064 -389.29341 0 1044000 -389.29344 -389.29344 0.04116105 -0.28406214 0.15318529 0.25436001 -389.29344 0 1044100 -389.29344 -389.29344 -0.030428647 0.037112058 -0.043436768 -0.084961232 -389.29344 0 1044200 -389.29344 -389.29344 0.00012228968 0.00081483957 0.00056240588 -0.0010103764 -389.29344 0 1044300 -389.29344 -389.29344 -1.4569626e-08 6.1360993e-07 -4.7681529e-07 -1.8050352e-07 -389.29344 0 1044400 -389.29344 -389.29344 8.9637079e-10 5.721882e-09 -3.2592566e-09 2.2648689e-10 -389.29344 0 1044444 -389.29344 -389.29344 2.3176518e-09 -4.0843184e-10 5.0948993e-09 2.2664878e-09 -389.29344 0 Loop time of 0.493717 on 1 procs for 622 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.292293135 -389.293437171 -389.293437171 Force two-norm initial, final = 0.607774 1.15293e-11 Force max component initial, final = 0.495609 6.13794e-12 Final line search alpha, max atom move = 1 6.13794e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41363 | 0.41363 | 0.41363 | 0.0 | 83.78 Neigh | 0.018962 | 0.018962 | 0.018962 | 0.0 | 3.84 Comm | 0.015283 | 0.015283 | 0.015283 | 0.0 | 3.10 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.03 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.13 Other | | 0.04509 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044444 -389.27139 -389.27139 218.24147 196.95636 40.138385 417.62967 -389.27139 0 1044500 -389.27234 -389.27234 3.3200548 3.3137116 3.3764606 3.2699922 -389.27234 0 1044600 -389.27237 -389.27237 -0.06798102 -0.4869842 0.16522936 0.11781178 -389.27237 0 1044700 -389.27237 -389.27237 -0.2784393 -0.45804253 -0.14342447 -0.23385091 -389.27237 0 1044800 -389.27237 -389.27237 -0.00076033256 -0.0038473757 0.0025702992 -0.0010039212 -389.27237 0 1044900 -389.27237 -389.27237 0.00029252984 0.00026367677 0.0003221922 0.00029172054 -389.27237 0 1044937 -389.27237 -389.27237 -8.2057265e-07 -3.0375792e-05 3.0990098e-05 -3.0760239e-06 -389.27237 0 Loop time of 0.400113 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.271389288 -389.272368372 -389.272368372 Force two-norm initial, final = 0.561828 5.58755e-08 Force max component initial, final = 0.503001 3.73439e-08 Final line search alpha, max atom move = 1 3.73439e-08 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.328 | 0.328 | 0.328 | 0.0 | 81.98 Neigh | 0.021462 | 0.021462 | 0.021462 | 0.0 | 5.36 Comm | 0.012877 | 0.012877 | 0.012877 | 0.0 | 3.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.11 Other | | 0.03721 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 50 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 : 1044937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044937 -389.2573 -389.2573 153.93984 51.26785 16.751021 393.80066 -389.2573 0 1045000 -389.25805 -389.25805 7.4852424 15.767161 3.1973556 3.4912107 -389.25805 0 1045100 -389.25807 -389.25807 -0.53645706 -0.16762773 -1.5606807 0.11893724 -389.25807 0 1045200 -389.25807 -389.25807 -0.67706709 -0.58143718 -1.6922984 0.24253427 -389.25807 0 1045300 -389.25807 -389.25807 0.0081823586 -0.3235228 -0.043728427 0.3917983 -389.25807 0 1045400 -389.25807 -389.25807 0.00067876531 0.0013585206 0.0095207372 -0.0088429619 -389.25807 0 1045500 -389.25807 -389.25807 8.1765053e-06 -0.00010077719 -2.8470222e-06 0.00012815373 -389.25807 0 1045563 -389.25807 -389.25807 -2.8175413e-07 -2.5497415e-07 -5.7748925e-06 5.1846042e-06 -389.25807 0 Loop time of 0.509745 on 1 procs for 626 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257300751 -389.258074535 -389.258074535 Force two-norm initial, final = 0.481099 9.97404e-09 Force max component initial, final = 0.474431 6.95989e-09 Final line search alpha, max atom move = 1 6.95989e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42052 | 0.42052 | 0.42052 | 0.0 | 82.50 Neigh | 0.024287 | 0.024287 | 0.024287 | 0.0 | 4.76 Comm | 0.01695 | 0.01695 | 0.01695 | 0.0 | 3.33 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.04727 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 62 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 : 1045563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045563 -389.2497 -389.2497 88.584057 -82.33342 -1.6294636 349.71505 -389.2497 0 1045600 -389.25022 -389.25022 -8.6910433 -9.9405687 -6.5488944 -9.5836669 -389.25022 0 1045700 -389.25031 -389.25031 -12.181519 -16.197444 -6.5057393 -13.841372 -389.25031 0 1045800 -389.25032 -389.25032 0.0051242853 -0.021908959 0.015247325 0.022034491 -389.25032 0 1045900 -389.25032 -389.25032 -0.056474642 -0.092141591 -0.018348829 -0.058933505 -389.25032 0 1046000 -389.25032 -389.25032 0.00025711921 0.00028426914 0.00042664132 6.0447167e-05 -389.25032 0 1046028 -389.25032 -389.25032 2.3951668e-05 2.4810402e-05 2.258898e-05 2.4455623e-05 -389.25032 0 Loop time of 0.380836 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24970248 -389.250319229 -389.250319229 Force two-norm initial, final = 0.434736 5.11955e-08 Force max component initial, final = 0.421402 2.99062e-08 Final line search alpha, max atom move = 1 2.99062e-08 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30624 | 0.30624 | 0.30624 | 0.0 | 80.41 Neigh | 0.026562 | 0.026562 | 0.026562 | 0.0 | 6.97 Comm | 0.012911 | 0.012911 | 0.012911 | 0.0 | 3.39 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.12 Other | | 0.03458 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046028 -389.24904 -389.24904 55.135805 -132.25845 -7.394711 305.06058 -389.24904 0 1046100 -389.24954 -389.24954 0.20024631 6.653562 -11.328749 5.2759263 -389.24954 0 1046200 -389.24954 -389.24954 -1.0039804 -1.4350017 -0.81094765 -0.76599178 -389.24954 0 1046300 -389.24954 -389.24954 -0.31194785 -0.23958147 -0.35417557 -0.34208653 -389.24954 0 1046400 -389.24954 -389.24954 -0.43295032 -0.6962591 -0.35484501 -0.24774686 -389.24954 0 1046500 -389.24954 -389.24954 -0.0057735052 -0.0065411298 -0.0060155988 -0.004763787 -389.24954 0 1046600 -389.24954 -389.24954 -0.0019249782 -0.00098661814 -0.002742902 -0.0020454146 -389.24954 0 1046700 -389.24954 -389.24954 -1.6041038e-06 -6.6749092e-08 -4.463654e-06 -2.8190825e-07 -389.24954 0 1046800 -389.24954 -389.24954 -2.3661035e-08 6.510246e-08 7.4276917e-08 -2.1036248e-07 -389.24954 0 1046900 -389.24954 -389.24954 2.0293578e-08 4.3606987e-10 8.7697154e-10 5.9567692e-08 -389.24954 0 1046960 -389.24954 -389.24954 3.7989052e-09 1.3299721e-09 3.4610219e-09 6.6057217e-09 -389.24954 0 Loop time of 0.725356 on 1 procs for 932 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249035681 -389.249542931 -389.249542931 Force two-norm initial, final = 0.402707 1.04886e-11 Force max component initial, final = 0.367639 7.95801e-12 Final line search alpha, max atom move = 1 7.95801e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61275 | 0.61275 | 0.61275 | 0.0 | 84.48 Neigh | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.75 Comm | 0.023592 | 0.023592 | 0.023592 | 0.0 | 3.25 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.11 Other | | 0.06809 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046960 -389.25603 -389.25603 19.340296 -140.96118 -2.929171 201.91123 -389.25603 0 1047000 -389.25632 -389.25632 -4.2731978 -4.0818307 -5.1930914 -3.5446713 -389.25632 0 1047100 -389.25634 -389.25634 -3.0484586 -3.7086352 -2.9628993 -2.4738413 -389.25634 0 1047200 -389.25634 -389.25634 0.65614368 -0.95729342 1.6839769 1.2417476 -389.25634 0 1047300 -389.25634 -389.25634 -0.79137209 -0.95555197 -0.4287164 -0.98984789 -389.25634 0 1047400 -389.25634 -389.25634 -0.00035395724 2.38734e-05 -0.0004352351 -0.00065051003 -389.25634 0 1047500 -389.25634 -389.25634 -1.6956284e-06 -6.9775117e-05 7.0141052e-05 -5.4528209e-06 -389.25634 0 1047556 -389.25634 -389.25634 3.4992737e-06 4.0284412e-06 3.2814146e-06 3.1879655e-06 -389.25634 0 Loop time of 0.468686 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256029191 -389.256339857 -389.256339857 Force two-norm initial, final = 0.300612 7.70348e-09 Force max component initial, final = 0.243351 4.85666e-09 Final line search alpha, max atom move = 1 4.85666e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39441 | 0.39441 | 0.39441 | 0.0 | 84.15 Neigh | 0.01459 | 0.01459 | 0.01459 | 0.0 | 3.11 Comm | 0.015377 | 0.015377 | 0.015377 | 0.0 | 3.28 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.04365 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047556 -389.26981 -389.26981 -22.425232 -130.56979 -0.70584374 63.999933 -389.26981 0 1047600 -389.27014 -389.27014 1.8341004 2.3858847 1.2471343 1.8692822 -389.27014 0 1047700 -389.27015 -389.27015 0.051472341 0.040722463 0.065280417 0.048414144 -389.27015 0 1047800 -389.27015 -389.27015 0.022036149 0.018788626 0.030520224 0.016799597 -389.27015 0 1047900 -389.27015 -389.27015 0.0016777935 9.365236e-05 0.00072838074 0.0042113474 -389.27015 0 1048000 -389.27015 -389.27015 2.5498181e-07 2.6666457e-07 2.4771805e-07 2.5056281e-07 -389.27015 0 1048100 -389.27015 -389.27015 -7.042448e-09 -6.1210917e-09 -6.426421e-09 -8.5798314e-09 -389.27015 0 1048119 -389.27015 -389.27015 -3.6562116e-09 -3.4064368e-09 -2.6042374e-09 -4.9579607e-09 -389.27015 0 Loop time of 0.429726 on 1 procs for 563 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 = -389.269807898 -389.270145745 -389.270145745 Force two-norm initial, final = 0.187991 9.07815e-12 Force max component initial, final = 0.157373 5.97475e-12 Final line search alpha, max atom move = 1 5.97475e-12 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3689 | 0.3689 | 0.3689 | 0.0 | 85.85 Neigh | 0.00547 | 0.00547 | 0.00547 | 0.0 | 1.27 Comm | 0.013773 | 0.013773 | 0.013773 | 0.0 | 3.21 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.04095 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048119 -389.2896 -389.2896 -53.658556 -119.50082 -6.4664515 -35.008397 -389.2896 0 1048200 -389.29007 -389.29007 -0.32571491 -0.24598502 -0.93310692 0.20194722 -389.29007 0 1048300 -389.29007 -389.29007 -0.13122595 -0.088196756 0.021832386 -0.32731348 -389.29007 0 1048400 -389.29007 -389.29007 0.16014715 0.16652758 0.27708356 0.0368303 -389.29007 0 1048500 -389.29007 -389.29007 0.0022172731 0.0015677868 0.0024452876 0.0026387448 -389.29007 0 1048600 -389.29007 -389.29007 -2.3710739e-07 -0.00013213284 0.00015362222 -2.2200701e-05 -389.29007 0 1048700 -389.29007 -389.29007 -2.363108e-08 2.4223785e-07 -1.2127909e-09 -3.119183e-07 -389.29007 0 1048741 -389.29007 -389.29007 -2.1327184e-08 -2.2343963e-08 -1.8107865e-08 -2.3529724e-08 -389.29007 0 Loop time of 0.481575 on 1 procs for 622 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.289601991 -389.290073328 -389.290073328 Force two-norm initial, final = 0.167769 5.86981e-11 Force max component initial, final = 0.144025 2.83565e-11 Final line search alpha, max atom move = 1 2.83565e-11 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41302 | 0.41302 | 0.41302 | 0.0 | 85.76 Neigh | 0.0066714 | 0.0066714 | 0.0066714 | 0.0 | 1.39 Comm | 0.015372 | 0.015372 | 0.015372 | 0.0 | 3.19 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.12 Other | | 0.0458 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048741 -389.31119 -389.31119 -67.881184 -110.26342 -8.1025263 -85.277609 -389.31119 0 1048800 -389.31164 -389.31164 -6.1415697 -11.125774 -1.359688 -5.939247 -389.31164 0 1048900 -389.31166 -389.31166 -0.39102196 -0.4334193 -0.25902043 -0.48062615 -389.31166 0 1049000 -389.31166 -389.31166 -0.13663634 -0.17004969 -0.43438641 0.19452709 -389.31166 0 1049100 -389.31166 -389.31166 0.58484911 0.64876649 0.67681061 0.42897024 -389.31166 0 1049200 -389.31166 -389.31166 -0.0029994316 0.0090775577 0.00071822732 -0.01879408 -389.31166 0 1049300 -389.31166 -389.31166 6.2132047e-06 -8.0711296e-05 -5.4092089e-05 0.000153443 -389.31166 0 1049400 -389.31166 -389.31166 -1.2900653e-07 -1.5243039e-07 -7.8325932e-08 -1.5626328e-07 -389.31166 0 1049500 -389.31166 -389.31166 -3.3128198e-08 -3.3248676e-08 -3.4817246e-08 -3.1318671e-08 -389.31166 0 1049598 -389.31166 -389.31166 6.8357227e-10 1.4209067e-09 4.0229341e-09 -3.393124e-09 -389.31166 0 Loop time of 0.687408 on 1 procs for 857 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.311192815 -389.311657135 -389.311657135 Force two-norm initial, final = 0.180887 7.00311e-12 Force max component initial, final = 0.132876 4.84677e-12 Final line search alpha, max atom move = 1 4.84677e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5911 | 0.5911 | 0.5911 | 0.0 | 85.99 Neigh | 0.0061638 | 0.0061638 | 0.0061638 | 0.0 | 0.90 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 3.20 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.12 Other | | 0.06717 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 1049598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049598 -389.32928 -389.32928 -57.398546 -67.799502 -17.774391 -86.621744 -389.32928 0 1049600 -389.32929 -389.32929 -2.8216451 4.0918598 -33.12119 20.564395 -389.32929 0 1049700 -389.32955 -389.32955 -0.010174435 0.017593749 -0.013276464 -0.034840591 -389.32955 0 1049800 -389.32955 -389.32955 0.31469692 0.58915272 0.17646135 0.1784767 -389.32955 0 1049900 -389.32955 -389.32955 -0.074192546 -0.056907456 -0.19796541 0.032295228 -389.32955 0 1050000 -389.32955 -389.32955 0.0078713095 0.0082954954 0.006050607 0.0092678263 -389.32955 0 1050100 -389.32955 -389.32955 1.2234443e-05 -5.2890483e-05 -1.3299825e-05 0.00010289364 -389.32955 0 1050200 -389.32955 -389.32955 6.2419068e-07 5.7581912e-06 -1.8806541e-06 -2.004965e-06 -389.32955 0 1050300 -389.32955 -389.32955 3.2643178e-08 2.695654e-08 -5.5088547e-09 7.6481848e-08 -389.32955 0 1050400 -389.32955 -389.32955 -1.7294726e-09 -7.0421392e-09 1.691276e-09 1.6244526e-10 -389.32955 0 1050459 -389.32955 -389.32955 7.0294886e-10 -1.399793e-09 1.3451555e-09 2.1634841e-09 -389.32955 0 Loop time of 0.672816 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329275903 -389.329549074 -389.329549074 Force two-norm initial, final = 0.142148 4.2744e-12 Force max component initial, final = 0.104371 2.60683e-12 Final line search alpha, max atom move = 1 2.60683e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56733 | 0.56733 | 0.56733 | 0.0 | 84.32 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 2.73 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 3.29 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.12 Other | | 0.06404 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050459 -389.33966 -389.33966 -15.584663 25.839136 -27.651907 -44.941216 -389.33966 0 1050500 -389.33971 -389.33971 1.7171545 0.86507013 0.5983278 3.6880657 -389.33971 0 1050600 -389.33971 -389.33971 0.50350658 0.49783913 0.57636193 0.4363187 -389.33971 0 1050700 -389.33971 -389.33971 0.0075906801 -0.053876905 0.0930274 -0.016378455 -389.33971 0 1050800 -389.33971 -389.33971 0.0031791527 0.0035396178 0.0023669921 0.0036308482 -389.33971 0 1050900 -389.33971 -389.33971 2.6097133e-05 1.9992584e-05 1.6750087e-05 4.1548728e-05 -389.33971 0 1050946 -389.33971 -389.33971 -1.5600622e-07 1.646145e-09 1.1036148e-07 -5.8002627e-07 -389.33971 0 Loop time of 0.364464 on 1 procs for 487 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 = -389.339664492 -389.339710652 -389.339710652 Force two-norm initial, final = 0.0726636 1.44153e-09 Force max component initial, final = 0.0541426 6.98811e-10 Final line search alpha, max atom move = 1 6.98811e-10 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30778 | 0.30778 | 0.30778 | 0.0 | 84.45 Neigh | 0.010636 | 0.010636 | 0.010636 | 0.0 | 2.92 Comm | 0.011331 | 0.011331 | 0.011331 | 0.0 | 3.11 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.03 Modify | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.12 Other | | 0.03419 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050946 -389.33901 -389.33901 24.931468 99.808891 -31.238799 6.2243126 -389.33901 0 1051000 -389.33904 -389.33904 -0.14435745 0.88391517 -1.9684281 0.65144061 -389.33904 0 1051100 -389.33904 -389.33904 0.0024482595 -0.00080755193 0.014275521 -0.0061231909 -389.33904 0 1051200 -389.33904 -389.33904 -2.9337945e-06 -7.4698518e-06 2.0710944e-05 -2.2042475e-05 -389.33904 0 1051300 -389.33904 -389.33904 -7.0724448e-07 2.6840799e-06 -2.7134464e-06 -2.092367e-06 -389.33904 0 1051316 -389.33904 -389.33904 -6.6375407e-06 -4.8607179e-06 -6.521648e-06 -8.5302561e-06 -389.33904 0 Loop time of 0.277264 on 1 procs for 370 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 = -389.339007311 -389.339041366 -389.339041366 Force two-norm initial, final = 0.127408 1.42136e-08 Force max component initial, final = 0.120238 1.02768e-08 Final line search alpha, max atom move = 1 1.02768e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24063 | 0.24063 | 0.24063 | 0.0 | 86.79 Neigh | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.25 Comm | 0.0083947 | 0.0083947 | 0.0083947 | 0.0 | 3.03 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.03 Modify | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.12 Other | | 0.02714 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051316 -389.3247 -389.3247 58.764101 149.18624 -22.663538 49.769604 -389.3247 0 1051400 -389.32497 -389.32497 0.020925211 0.69363039 0.60870053 -1.2395553 -389.32497 0 1051500 -389.32497 -389.32497 -0.2665344 -0.64607806 -0.45385252 0.30032739 -389.32497 0 1051600 -389.32498 -389.32498 0.032031894 -0.083136235 0.08153985 0.097692067 -389.32498 0 1051644 -389.32498 -389.32498 -1.1187338e-06 0.00020652202 6.3243657e-06 -0.00021620259 -389.32498 0 Loop time of 0.24881 on 1 procs for 328 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324698002 -389.324975275 -389.324975275 Force two-norm initial, final = 0.198551 6.48053e-07 Force max component initial, final = 0.17973 2.60482e-07 Final line search alpha, max atom move = 1 2.60482e-07 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21501 | 0.21501 | 0.21501 | 0.0 | 86.42 Neigh | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.70 Comm | 0.0076003 | 0.0076003 | 0.0076003 | 0.0 | 3.05 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.12 Other | | 0.02409 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051644 -389.29457 -389.29457 85.708031 165.90579 1.669393 89.548906 -389.29457 0 1051700 -389.29534 -389.29534 6.0920245 10.275235 3.3013006 4.6995377 -389.29534 0 1051800 -389.29535 -389.29535 -1.418528 -1.8880141 -2.0212576 -0.34631241 -389.29535 0 1051900 -389.29535 -389.29535 -0.16064035 0.11468259 -0.7474317 0.15082804 -389.29535 0 1052000 -389.29535 -389.29535 -0.0038286335 -0.027706686 -0.064433959 0.080654744 -389.29535 0 1052100 -389.29535 -389.29535 0.00074314227 -0.00088897947 0.002217659 0.00090074727 -389.29535 0 1052200 -389.29535 -389.29535 4.1147628e-05 0.00030432546 -7.9656655e-05 -0.00010122592 -389.29535 0 1052300 -389.29535 -389.29535 5.3057217e-08 1.892306e-07 -6.65591e-08 3.650015e-08 -389.29535 0 1052400 -389.29535 -389.29535 -2.01524e-08 -5.9304583e-09 -3.9711934e-08 -1.4814806e-08 -389.29535 0 1052458 -389.29535 -389.29535 2.8650688e-09 1.5262681e-09 2.4382781e-09 4.6306602e-09 -389.29535 0 Loop time of 0.632615 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294566541 -389.295354904 -389.295354904 Force two-norm initial, final = 0.245903 6.70249e-12 Force max component initial, final = 0.199897 5.57977e-12 Final line search alpha, max atom move = 1 5.57977e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.545 | 0.545 | 0.545 | 0.0 | 86.15 Neigh | 0.0048096 | 0.0048096 | 0.0048096 | 0.0 | 0.76 Comm | 0.019696 | 0.019696 | 0.019696 | 0.0 | 3.11 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.06216 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052458 -389.24706 -389.24706 100.8769 141.80584 24.962583 135.86227 -389.24706 0 1052500 -389.24865 -389.24865 -0.22267113 5.4033939 -3.096156 -2.9752513 -389.24865 0 1052600 -389.24867 -389.24867 0.66917708 0.46795011 0.40128741 1.1382937 -389.24867 0 1052700 -389.24867 -389.24867 -0.5370579 -0.58860843 -0.047771215 -0.97479405 -389.24867 0 1052800 -389.24867 -389.24867 0.056542616 -0.0050718485 0.0082352026 0.16646449 -389.24867 0 1052900 -389.24867 -389.24867 2.3934122e-06 4.9353739e-05 6.680409e-05 -0.00010897759 -389.24867 0 1052913 -389.24867 -389.24867 -1.1100594e-06 -7.5883787e-06 1.363596e-05 -9.3777596e-06 -389.24867 0 Loop time of 0.360308 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24705995 -389.248666688 -389.248666688 Force two-norm initial, final = 0.27817 1.34323e-07 Force max component initial, final = 0.170888 4.53323e-08 Final line search alpha, max atom move = 1 4.53323e-08 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29949 | 0.29949 | 0.29949 | 0.0 | 83.12 Neigh | 0.013966 | 0.013966 | 0.013966 | 0.0 | 3.88 Comm | 0.011639 | 0.011639 | 0.011639 | 0.0 | 3.23 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.11 Other | | 0.03471 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1052913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052913 -389.18192 -389.18192 88.522387 74.465397 35.515638 155.58613 -389.18192 0 1053000 -389.18422 -389.18422 -2.8712297 -0.85307034 -6.112025 -1.6485937 -389.18422 0 1053100 -389.18423 -389.18423 -2.0090892 -3.4567995 -1.0477518 -1.5227164 -389.18423 0 1053200 -389.18423 -389.18423 -0.85470585 -1.7971674 -0.59078621 -0.1761639 -389.18423 0 1053300 -389.18423 -389.18423 -0.046955566 -0.022543055 -0.058099641 -0.060224002 -389.18423 0 1053329 -389.18423 -389.18423 -0.004359972 -0.0085405254 0.00031556679 -0.0048549573 -389.18423 0 Loop time of 0.338948 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 = -389.18192161 -389.184226598 -389.184226598 Force two-norm initial, final = 0.277642 2.49629e-05 Force max component initial, final = 0.187528 1.02961e-05 Final line search alpha, max atom move = 1 1.02961e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27874 | 0.27874 | 0.27874 | 0.0 | 82.24 Neigh | 0.016982 | 0.016982 | 0.016982 | 0.0 | 5.01 Comm | 0.010885 | 0.010885 | 0.010885 | 0.0 | 3.21 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.02 Modify | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.11 Other | | 0.03189 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 38 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 : 1053329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053329 -389.10028 -389.10028 63.685881 -25.434645 29.678551 186.81374 -389.10028 0 1053400 -389.10319 -389.10319 -3.7258728 -3.5244777 10.121742 -17.774883 -389.10319 0 1053500 -389.10319 -389.10319 0.10913691 0.10891044 0.10794664 0.11055365 -389.10319 0 1053600 -389.10319 -389.10319 -0.00067249796 -0.00055251638 -0.00074620439 -0.00071877312 -389.10319 0 1053622 -389.10319 -389.10319 -8.6310893e-05 4.1611976e-05 -0.00099025218 0.00068970752 -389.10319 0 Loop time of 0.239926 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100283988 -389.103192193 -389.103192193 Force two-norm initial, final = 0.306575 1.77145e-06 Force max component initial, final = 0.225201 1.19372e-06 Final line search alpha, max atom move = 1 1.19372e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19253 | 0.19253 | 0.19253 | 0.0 | 80.24 Neigh | 0.017033 | 0.017033 | 0.017033 | 0.0 | 7.10 Comm | 0.0079777 | 0.0079777 | 0.0079777 | 0.0 | 3.33 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.03 Modify | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.11 Other | | 0.02206 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 39 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 : 1053622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053622 -389.00703 -389.00703 81.37689 -58.199218 18.724869 283.60502 -389.00703 0 1053700 -389.01089 -389.01089 -7.7602852 -7.4570245 -10.213629 -5.6102022 -389.01089 0 1053800 -389.01091 -389.01091 -3.8992791 -4.5308729 -5.0112513 -2.155713 -389.01091 0 1053900 -389.01092 -389.01092 -2.5458175 -3.4872319 -2.4444606 -1.7057599 -389.01092 0 1054000 -389.01092 -389.01092 0.15786685 -0.40646051 0.24106358 0.63899747 -389.01092 0 1054100 -389.01092 -389.01092 -0.0013430185 -0.0013018415 -0.001313401 -0.0014138131 -389.01092 0 1054200 -389.01092 -389.01092 -2.5446685e-06 -2.8336464e-06 -1.3091977e-05 8.291618e-06 -389.01092 0 1054300 -389.01092 -389.01092 5.6445942e-08 2.611942e-08 3.8365444e-08 1.0485296e-07 -389.01092 0 1054400 -389.01092 -389.01092 -1.3079355e-09 -1.6024807e-09 -2.7575477e-09 4.3622179e-10 -389.01092 0 1054500 -389.01092 -389.01092 6.828344e-10 1.0655081e-09 9.8464942e-11 8.8453016e-10 -389.01092 0 1054502 -389.01092 -389.01092 4.2287361e-09 7.5221904e-09 2.5092679e-10 4.913091e-09 -389.01092 0 Loop time of 0.686208 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.007027631 -389.010918333 -389.010918333 Force two-norm initial, final = 0.416459 1.09685e-11 Force max component initial, final = 0.341928 9.07307e-12 Final line search alpha, max atom move = 1 9.07307e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57005 | 0.57005 | 0.57005 | 0.0 | 83.07 Neigh | 0.029461 | 0.029461 | 0.029461 | 0.0 | 4.29 Comm | 0.021894 | 0.021894 | 0.021894 | 0.0 | 3.19 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.03 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.12 Other | | 0.06379 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 78 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1054502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054502 -388.91095 -388.91095 108.21166 -50.641325 -1.8014167 377.07772 -388.91095 0 1054600 -388.91539 -388.91539 -7.4069333 -11.69387 -7.5886573 -2.9382723 -388.91539 0 1054700 -388.9154 -388.9154 -1.3615056 -0.28626676 -0.57806239 -3.2201877 -388.9154 0 1054800 -388.9154 -388.9154 0.36606163 0.32776191 1.1150029 -0.34457995 -388.9154 0 1054900 -388.9154 -388.9154 -0.050547145 -0.056148873 -0.049503201 -0.04598936 -388.9154 0 1055000 -388.9154 -388.9154 -0.030578836 0.013807302 -0.03489142 -0.070652391 -388.9154 0 1055100 -388.9154 -388.9154 -0.00018809922 -0.00070321861 -0.00030121409 0.00044013504 -388.9154 0 1055200 -388.9154 -388.9154 -0.00078467328 -0.0012620468 -0.00062968432 -0.00046228872 -388.9154 0 1055285 -388.9154 -388.9154 -3.2622941e-08 -1.9069547e-07 -6.2033705e-07 7.131637e-07 -388.9154 0 Loop time of 0.647664 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 = -388.9109537 -388.915403777 -388.915403777 Force two-norm initial, final = 0.513171 1.40153e-09 Force max component initial, final = 0.454716 8.59881e-10 Final line search alpha, max atom move = 1 8.59881e-10 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53026 | 0.53026 | 0.53026 | 0.0 | 81.87 Neigh | 0.035395 | 0.035395 | 0.035395 | 0.0 | 5.47 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 3.21 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.06032 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055285 -388.81875 -388.81875 134.34313 -31.455147 -14.864602 449.34912 -388.81875 0 1055300 -388.823 -388.823 -15.910043 -13.593972 -18.34215 -15.794006 -388.823 0 1055400 -388.82377 -388.82377 -11.517869 -10.9733 -13.076639 -10.503668 -388.82377 0 1055500 -388.82377 -388.82377 -0.91345997 -0.22456569 -1.05837 -1.4574443 -388.82377 0 1055600 -388.82377 -388.82377 -0.75296389 -1.2721843 -0.61916037 -0.36754702 -388.82377 0 1055700 -388.82377 -388.82377 -0.09999609 -0.17739907 -0.3983406 0.2757514 -388.82377 0 1055784 -388.82377 -388.82377 -0.078364344 -0.030709189 -0.028431655 -0.17595219 -388.82377 0 Loop time of 0.427122 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.818750744 -388.823774576 -388.823774576 Force two-norm initial, final = 0.588454 0.000238281 Force max component initial, final = 0.542027 0.000212208 Final line search alpha, max atom move = 1 0.000212208 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34168 | 0.34168 | 0.34168 | 0.0 | 80.00 Neigh | 0.03175 | 0.03175 | 0.03175 | 0.0 | 7.43 Comm | 0.013887 | 0.013887 | 0.013887 | 0.0 | 3.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.11 Other | | 0.03924 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 70 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1055784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055784 -388.84294 -388.84294 -153.47921 -49.76332 -92.473742 -318.20056 -388.84294 0 1055800 -388.84382 -388.84382 35.88271 35.239696 46.112943 26.295489 -388.84382 0 1055900 -388.84425 -388.84425 -3.0743077 2.5067801 -3.6235105 -8.1061928 -388.84425 0 1056000 -388.84425 -388.84425 -0.71133226 -0.72810709 -0.48208315 -0.92380654 -388.84425 0 1056100 -388.84425 -388.84425 0.025135181 0.023621053 0.022956411 0.02882808 -388.84425 0 1056115 -388.84425 -388.84425 0.0095810386 0.031035034 0.044569382 -0.0468613 -388.84425 0 Loop time of 0.316988 on 1 procs for 331 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842944943 -388.844252078 -388.844252078 Force two-norm initial, final = 0.412481 9.72726e-05 Force max component initial, final = 0.383987 5.65522e-05 Final line search alpha, max atom move = 1 5.65522e-05 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2353 | 0.2353 | 0.2353 | 0.0 | 74.23 Neigh | 0.041837 | 0.041837 | 0.041837 | 0.0 | 13.20 Comm | 0.011253 | 0.011253 | 0.011253 | 0.0 | 3.55 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.10 Other | | 0.0282 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056115 -388.75618 -388.75618 164.90973 23.381341 -20.220919 491.56876 -388.75618 0 1056200 -388.76173 -388.76173 14.468691 13.787431 19.584686 10.033957 -388.76173 0 1056300 -388.76189 -388.76189 -0.34831991 -0.32513265 -0.71685972 -0.002967352 -388.76189 0 1056400 -388.76189 -388.76189 -0.49459657 -0.92167081 -0.4899636 -0.072155312 -388.76189 0 1056500 -388.76189 -388.76189 -0.27831877 -0.024305181 -0.53229933 -0.27835179 -388.76189 0 1056600 -388.76189 -388.76189 -0.032815501 -0.057903757 -0.056734721 0.016191976 -388.76189 0 1056640 -388.76189 -388.76189 -0.00012276654 -0.0017270924 0.0018535715 -0.00049477872 -388.76189 0 Loop time of 0.450907 on 1 procs for 525 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 = -388.756176819 -388.761891782 -388.761891782 Force two-norm initial, final = 0.634742 3.35633e-06 Force max component initial, final = 0.592994 2.23736e-06 Final line search alpha, max atom move = 1 2.23736e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35067 | 0.35067 | 0.35067 | 0.0 | 77.77 Neigh | 0.04388 | 0.04388 | 0.04388 | 0.0 | 9.73 Comm | 0.015354 | 0.015354 | 0.015354 | 0.0 | 3.41 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.10 Other | | 0.04043 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 106 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 : 1056640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056640 -388.69162 -388.69162 236.89065 174.29499 22.12938 514.24757 -388.69162 0 1056700 -388.69791 -388.69791 -43.334249 -31.605131 -55.604248 -42.793367 -388.69791 0 1056800 -388.6983 -388.6983 1.7896001 3.3006707 0.45826871 1.6098609 -388.6983 0 1056900 -388.6983 -388.6983 -0.82665219 0.41692634 -1.2733462 -1.6235367 -388.6983 0 1057000 -388.6983 -388.6983 -0.17899546 -0.22131409 0.71748727 -1.0331596 -388.6983 0 1057100 -388.6983 -388.6983 0.0051193579 0.0056806211 0.0062234904 0.0034539622 -388.6983 0 1057200 -388.6983 -388.6983 3.0063456e-05 -0.00093380192 0.0033813795 -0.0023573872 -388.6983 0 1057300 -388.6983 -388.6983 -2.3561582e-06 -5.2989121e-06 6.4572865e-06 -8.226849e-06 -388.6983 0 1057304 -388.6983 -388.6983 3.4549975e-05 1.717014e-05 4.0985708e-05 4.5494076e-05 -388.6983 0 Loop time of 0.549157 on 1 procs for 664 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69162004 -388.69829871 -388.69829871 Force two-norm initial, final = 0.689538 8.15795e-08 Force max component initial, final = 0.620703 5.49106e-08 Final line search alpha, max atom move = 1 5.49106e-08 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45651 | 0.45651 | 0.45651 | 0.0 | 83.13 Neigh | 0.021082 | 0.021082 | 0.021082 | 0.0 | 3.84 Comm | 0.017557 | 0.017557 | 0.017557 | 0.0 | 3.20 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.03 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.13 Other | | 0.05312 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057304 -388.64912 -388.64912 243.8831 245.87356 27.81525 457.96049 -388.64912 0 1057400 -388.65533 -388.65533 20.747747 6.3479723 82.14592 -26.250651 -388.65533 0 1057500 -388.65566 -388.65566 -14.438735 -25.2008 -12.886948 -5.2284555 -388.65566 0 1057600 -388.65572 -388.65572 -0.95668667 -2.233618 -2.5151212 1.8786791 -388.65572 0 1057700 -388.65573 -388.65573 0.57978657 0.40946996 0.81567576 0.514214 -388.65573 0 1057800 -388.65573 -388.65573 0.43039685 -0.30389476 1.2615579 0.33352739 -388.65573 0 1057900 -388.65573 -388.65573 1.417001 0.73503042 1.5802086 1.935764 -388.65573 0 1058000 -388.65573 -388.65573 0.85791095 1.3259966 1.4854451 -0.2377088 -388.65573 0 1058100 -388.65573 -388.65573 -0.0025687317 -0.0013598978 -0.0088143572 0.0024680599 -388.65573 0 1058200 -388.65573 -388.65573 1.588571e-05 2.2403298e-05 -2.2989423e-05 4.8243254e-05 -388.65573 0 1058224 -388.65573 -388.65573 -4.7389929e-06 1.0910442e-07 -1.4665769e-06 -1.2859506e-05 -388.65573 0 Loop time of 0.894057 on 1 procs for 920 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 = -388.649123606 -388.655728169 -388.655728169 Force two-norm initial, final = 0.653431 2.19193e-07 Force max component initial, final = 0.553228 4.97494e-08 Final line search alpha, max atom move = 1 4.97494e-08 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61999 | 0.61999 | 0.61999 | 0.0 | 69.35 Neigh | 0.16779 | 0.16779 | 0.16779 | 0.0 | 18.77 Comm | 0.033395 | 0.033395 | 0.033395 | 0.0 | 3.74 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07185 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 392 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1058224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058224 -388.6266 -388.6266 212.07906 279.31411 3.1979386 353.72514 -388.6266 0 1058300 -388.6319 -388.6319 -13.107915 -15.712633 -17.056415 -6.5546983 -388.6319 0 1058400 -388.63213 -388.63213 -0.87932209 -0.25304593 -1.68877 -0.69615033 -388.63213 0 1058500 -388.63214 -388.63214 -1.5009929 -1.1038555 -2.4591247 -0.93999866 -388.63214 0 1058600 -388.63214 -388.63214 0.86454794 0.97544893 1.2755356 0.34265924 -388.63214 0 1058700 -388.63214 -388.63214 -0.012353579 -0.14379062 0.11832264 -0.011592752 -388.63214 0 1058800 -388.63214 -388.63214 -0.00017967862 0.0013057044 -0.0016388546 -0.00020588568 -388.63214 0 1058900 -388.63214 -388.63214 -3.3961392e-06 -5.5934154e-06 -1.361125e-06 -3.233877e-06 -388.63214 0 1059000 -388.63214 -388.63214 -4.8310876e-07 6.3745722e-07 5.2106836e-07 -2.6078519e-06 -388.63214 0 1059100 -388.63214 -388.63214 3.2739571e-09 5.4594667e-09 2.342188e-09 2.0202165e-09 -388.63214 0 1059153 -388.63214 -388.63214 -5.959366e-09 -3.6599517e-09 9.6619524e-10 -1.5184341e-08 -388.63214 0 Loop time of 0.763081 on 1 procs for 929 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.626597184 -388.632141501 -388.632141501 Force two-norm initial, final = 0.562575 1.9354e-11 Force max component initial, final = 0.42775 1.83614e-11 Final line search alpha, max atom move = 1 1.83614e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6071 | 0.6071 | 0.6071 | 0.0 | 79.56 Neigh | 0.06042 | 0.06042 | 0.06042 | 0.0 | 7.92 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 3.34 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.11 Other | | 0.06906 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059153 -388.61847 -388.61847 153.17287 272.97312 -22.713562 209.25904 -388.61847 0 1059200 -388.62023 -388.62023 -1.7142479 9.7601744 -12.612167 -2.2907512 -388.62023 0 1059300 -388.62057 -388.62057 -1.0979377 2.1141036 1.9620938 -7.3700106 -388.62057 0 1059400 -388.62057 -388.62057 0.02548876 -0.0048486955 -0.011588721 0.092903696 -388.62057 0 1059500 -388.62057 -388.62057 0.11276703 0.21790048 0.12699159 -0.0065909801 -388.62057 0 1059600 -388.62057 -388.62057 2.9081112e-05 -0.0048992402 0.00013657364 0.0048499098 -388.62057 0 1059700 -388.62057 -388.62057 -5.6267809e-05 -6.6996829e-05 -4.9871814e-05 -5.1934782e-05 -388.62057 0 1059800 -388.62057 -388.62057 1.4672743e-08 2.2203146e-08 7.6937539e-10 2.1045708e-08 -388.62057 0 1059900 -388.62057 -388.62057 -6.2496998e-10 -5.4532079e-09 -2.7654226e-09 6.3437205e-09 -388.62057 0 1059993 -388.62057 -388.62057 5.4238618e-11 1.919507e-10 -3.9881529e-10 3.6958045e-10 -388.62057 0 Loop time of 0.68664 on 1 procs for 840 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 = -388.618471228 -388.620574469 -388.620574469 Force two-norm initial, final = 0.427078 1.53146e-12 Force max component initial, final = 0.330426 4.83154e-13 Final line search alpha, max atom move = 1 4.83154e-13 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56478 | 0.56478 | 0.56478 | 0.0 | 82.25 Neigh | 0.033839 | 0.033839 | 0.033839 | 0.0 | 4.93 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 3.21 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.11 Other | | 0.06502 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059993 -388.61507 -388.61507 95.777601 203.90796 -21.293405 104.71825 -388.61507 0 1060000 -388.61537 -388.61537 -4.4602703 -50.511332 26.386098 10.744424 -388.61537 0 1060100 -388.61574 -388.61574 0.0040904218 -2.3158712 2.6370376 -0.30889511 -388.61574 0 1060200 -388.61574 -388.61574 -0.14209602 -0.1631092 0.21208179 -0.47526064 -388.61574 0 1060300 -388.61574 -388.61574 -0.025781476 0.26233999 -0.44212354 0.10243912 -388.61574 0 1060400 -388.61574 -388.61574 -0.0064144036 -0.0047306639 -0.0061724904 -0.0083400565 -388.61574 0 1060500 -388.61574 -388.61574 -0.001949742 -0.0020421971 -0.0094617381 0.0056547092 -388.61574 0 1060530 -388.61574 -388.61574 -0.003329507 -0.0028318828 -0.0034751033 -0.0036815349 -388.61574 0 Loop time of 0.425866 on 1 procs for 537 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 = -388.61506676 -388.615742229 -388.615742229 Force two-norm initial, final = 0.283726 1.14204e-05 Force max component initial, final = 0.246973 4.45936e-06 Final line search alpha, max atom move = 1 4.45936e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35845 | 0.35845 | 0.35845 | 0.0 | 84.17 Neigh | 0.011691 | 0.011691 | 0.011691 | 0.0 | 2.75 Comm | 0.013498 | 0.013498 | 0.013498 | 0.0 | 3.17 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.12 Other | | 0.0416 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060530 -388.61555 -388.61555 0.44291553 39.825633 -18.339245 -20.157641 -388.61555 0 1060600 -388.61555 -388.61555 0.22641789 0.35189023 0.17388542 0.15347802 -388.61555 0 1060700 -388.61555 -388.61555 0.07870543 0.023193194 0.12533534 0.087587754 -388.61555 0 1060800 -388.61555 -388.61555 0.0011365655 0.0016341272 0.00059139713 0.0011841722 -388.61555 0 1060900 -388.61555 -388.61555 2.4646068e-06 3.3291259e-06 3.6299927e-06 4.3470184e-07 -388.61555 0 1060988 -388.61555 -388.61555 -3.6560007e-08 6.8081801e-08 1.3268111e-07 -3.1044293e-07 -388.61555 0 Loop time of 0.354181 on 1 procs for 458 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.61554811 -388.61555464 -388.61555464 Force two-norm initial, final = 0.0589208 1.23475e-09 Force max component initial, final = 0.0482539 3.76155e-10 Final line search alpha, max atom move = 1 3.76155e-10 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30613 | 0.30613 | 0.30613 | 0.0 | 86.43 Neigh | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.40 Comm | 0.011404 | 0.011404 | 0.011404 | 0.0 | 3.22 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.13 Other | | 0.03471 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15393 ave 15393 max 15393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15393 Ave neighs/atom = 132.698 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060988 -388.61951 -388.61951 -104.64772 -147.71156 -16.402015 -149.82957 -388.61951 0 1061000 -388.61986 -388.61986 47.896826 82.723778 38.842547 22.124153 -388.61986 0 1061100 -388.62022 -388.62022 -0.90901506 2.7111253 3.2186984 -8.6568689 -388.62022 0 1061200 -388.62024 -388.62024 -0.29864275 -0.17709786 -0.33571136 -0.38311901 -388.62024 0 1061300 -388.62024 -388.62024 -0.61568767 -0.86162817 -0.46486235 -0.52057248 -388.62024 0 1061400 -388.62024 -388.62024 -0.17545664 -0.31141702 -0.096467829 -0.11848508 -388.62024 0 1061500 -388.62024 -388.62024 -0.0012843621 -0.0011571586 -0.0013523088 -0.0013436188 -388.62024 0 1061600 -388.62024 -388.62024 -6.1899943e-05 0.00014290407 -0.00042517009 9.6566195e-05 -388.62024 0 1061700 -388.62024 -388.62024 -6.9628495e-07 1.0333954e-05 8.4144075e-06 -2.0837216e-05 -388.62024 0 1061800 -388.62024 -388.62024 2.0267218e-08 1.9555115e-08 2.1295867e-08 1.9950672e-08 -388.62024 0 1061816 -388.62024 -388.62024 1.2139194e-09 7.1625842e-10 2.5592601e-09 3.6623962e-10 -388.62024 0 Loop time of 0.72061 on 1 procs for 828 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619505381 -388.62023975 -388.62023975 Force two-norm initial, final = 0.259166 4.75399e-12 Force max component initial, final = 0.181538 3.0993e-12 Final line search alpha, max atom move = 1 3.0993e-12 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57157 | 0.57157 | 0.57157 | 0.0 | 79.32 Neigh | 0.056826 | 0.056826 | 0.056826 | 0.0 | 7.89 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 3.48 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.12 Other | | 0.06611 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 124 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061816 -388.62985 -388.62985 -154.17996 -238.92401 -13.148525 -210.46734 -388.62985 0 1061900 -388.63165 -388.63165 0.60621778 -0.59389326 3.355774 -0.94322743 -388.63165 0 1062000 -388.63168 -388.63168 2.5718409 2.6412949 2.704557 2.3696708 -388.63168 0 1062100 -388.63169 -388.63169 0.20061373 0.42457914 -0.019518269 0.19678031 -388.63169 0 1062200 -388.63169 -388.63169 -0.65560528 -0.74674403 -0.61461016 -0.60546166 -388.63169 0 1062300 -388.63169 -388.63169 -0.0006898327 -0.0028290276 -0.0004270209 0.0011865504 -388.63169 0 1062312 -388.63169 -388.63169 2.6578381e-05 -0.0036018248 0.0003207493 0.0033608106 -388.63169 0 Loop time of 0.426606 on 1 procs for 496 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 = -388.629846866 -388.631685513 -388.631685513 Force two-norm initial, final = 0.393496 6.1441e-06 Force max component initial, final = 0.289371 4.36054e-06 Final line search alpha, max atom move = 1 4.36054e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33846 | 0.33846 | 0.33846 | 0.0 | 79.34 Neigh | 0.033887 | 0.033887 | 0.033887 | 0.0 | 7.94 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 3.47 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.11 Other | | 0.03891 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062312 -388.64851 -388.64851 -161.72888 -232.38675 -15.437514 -237.36238 -388.64851 0 1062400 -388.6515 -388.6515 3.5772064 5.0318318 34.417092 -28.717305 -388.6515 0 1062500 -388.65165 -388.65165 -5.4257945 -8.0248927 -9.8091742 1.5566834 -388.65165 0 1062600 -388.65167 -388.65167 2.1891585 -1.18494 -1.0711647 8.8235803 -388.65167 0 1062700 -388.65167 -388.65167 -0.73562085 0.47761464 -1.2783864 -1.4060908 -388.65167 0 1062800 -388.65167 -388.65167 -0.06647551 -0.061510454 -0.10742913 -0.030486947 -388.65167 0 1062900 -388.65167 -388.65167 -0.0737421 -0.082880567 -0.080221951 -0.058123781 -388.65167 0 1063000 -388.65167 -388.65167 -0.041580015 -0.047511684 -0.045019567 -0.032208793 -388.65167 0 1063100 -388.65167 -388.65167 0.00054173871 0.00075535111 0.00083917291 3.0692113e-05 -388.65167 0 1063200 -388.65167 -388.65167 1.5641797e-07 1.4808137e-06 -3.5439855e-06 2.5324257e-06 -388.65167 0 1063300 -388.65167 -388.65167 1.3620961e-09 6.4244307e-09 1.6948209e-08 -1.9286351e-08 -388.65167 0 1063342 -388.65167 -388.65167 2.6567876e-09 5.059329e-10 6.4156485e-09 1.0487814e-09 -388.65167 0 Loop time of 0.918661 on 1 procs for 1030 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648507212 -388.651671011 -388.651671011 Force two-norm initial, final = 0.416839 1.49529e-11 Force max component initial, final = 0.287311 7.75935e-12 Final line search alpha, max atom move = 1 7.75935e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66963 | 0.66963 | 0.66963 | 0.0 | 72.89 Neigh | 0.13813 | 0.13813 | 0.13813 | 0.0 | 15.04 Comm | 0.034005 | 0.034005 | 0.034005 | 0.0 | 3.70 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.10 Other | | 0.0758 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 339 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063342 -388.67976 -388.67976 -177.38118 -198.0943 -35.345281 -298.70394 -388.67976 0 1063400 -388.68417 -388.68417 16.427387 23.783062 13.119289 12.379812 -388.68417 0 1063500 -388.68455 -388.68455 6.0668175 6.6261946 5.4565502 6.1177077 -388.68455 0 1063600 -388.68455 -388.68455 0.28459175 -0.53813695 0.31210292 1.0798093 -388.68455 0 1063700 -388.68455 -388.68455 0.67406858 0.61441 0.75203953 0.6557562 -388.68455 0 1063800 -388.68455 -388.68455 0.0038522053 -0.020990565 0.023562936 0.0089842453 -388.68455 0 1063900 -388.68455 -388.68455 0.00022505374 0.00024484204 0.00018805371 0.00024226546 -388.68455 0 1064000 -388.68455 -388.68455 -1.2830253e-06 6.8686435e-07 -3.7663612e-06 -7.6957907e-07 -388.68455 0 1064067 -388.68455 -388.68455 6.6284521e-07 9.3375108e-07 8.3940239e-07 2.1538216e-07 -388.68455 0 Loop time of 0.585353 on 1 procs for 725 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.679762958 -388.684551046 -388.684551046 Force two-norm initial, final = 0.456642 1.54286e-09 Force max component initial, final = 0.361302 1.12857e-09 Final line search alpha, max atom move = 1 1.12857e-09 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47924 | 0.47924 | 0.47924 | 0.0 | 81.87 Neigh | 0.030675 | 0.030675 | 0.030675 | 0.0 | 5.24 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 3.41 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.0547 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 76 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1064067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064067 -388.72904 -388.72904 -237.09504 -197.8339 -57.354981 -456.09624 -388.72904 0 1064100 -388.73494 -388.73494 -13.903793 25.235406 -55.173934 -11.772852 -388.73494 0 1064200 -388.73585 -388.73585 -15.373218 -31.001518 28.081814 -43.199949 -388.73585 0 1064300 -388.73616 -388.73616 -0.10478411 -2.3623012 1.8611468 0.18680206 -388.73616 0 1064400 -388.73618 -388.73618 0.52671306 -0.64541525 -0.163975 2.3895294 -388.73618 0 1064500 -388.73618 -388.73618 0.019243823 0.009529069 -0.0034691544 0.051671554 -388.73618 0 1064600 -388.73618 -388.73618 0.0058381482 0.0065214153 0.0060194529 0.0049735763 -388.73618 0 1064700 -388.73618 -388.73618 0.00024520875 0.00029529338 0.00022589927 0.00021443359 -388.73618 0 1064800 -388.73618 -388.73618 4.4117285e-08 5.0711936e-08 8.2276454e-08 -6.3653416e-10 -388.73618 0 1064900 -388.73618 -388.73618 -1.5359655e-09 -2.1391745e-09 -7.9388614e-10 -1.674836e-09 -388.73618 0 1065000 -388.73618 -388.73618 1.702858e-09 -1.75253e-09 2.5118732e-09 4.3492306e-09 -388.73618 0 1065055 -388.73618 -388.73618 5.1639715e-09 5.3179165e-09 6.6582301e-09 3.515768e-09 -388.73618 0 Loop time of 0.86376 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.729043343 -388.736177263 -388.736177263 Force two-norm initial, final = 0.628333 1.11673e-11 Force max component initial, final = 0.551216 8.0386e-12 Final line search alpha, max atom move = 1 8.0386e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67938 | 0.67938 | 0.67938 | 0.0 | 78.65 Neigh | 0.075273 | 0.075273 | 0.075273 | 0.0 | 8.71 Comm | 0.029727 | 0.029727 | 0.029727 | 0.0 | 3.44 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.11 Other | | 0.0782 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 172 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 : 1065055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065055 -388.80325 -388.80325 -275.88764 -138.90463 -52.041059 -636.71723 -388.80325 0 1065100 -388.81087 -388.81087 -19.751577 55.50577 -21.660931 -93.09957 -388.81087 0 1065200 -388.81227 -388.81227 1.2072816 4.2356547 0.10763944 -0.72144933 -388.81227 0 1065300 -388.81227 -388.81227 -1.3502467 -0.52479368 -1.9780892 -1.5478572 -388.81227 0 1065400 -388.81227 -388.81227 -0.23800501 -0.23066598 -0.29492809 -0.18842097 -388.81227 0 1065500 -388.81227 -388.81227 -0.014730703 -0.012059336 -0.01642912 -0.015703653 -388.81227 0 1065596 -388.81227 -388.81227 -0.00096709363 -0.00087297049 -0.0011558793 -0.00087243105 -388.81227 0 Loop time of 0.469466 on 1 procs for 541 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.803251585 -388.812274515 -388.812274515 Force two-norm initial, final = 0.817494 2.08198e-06 Force max component initial, final = 0.768773 1.39426e-06 Final line search alpha, max atom move = 1 1.39426e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36602 | 0.36602 | 0.36602 | 0.0 | 77.97 Neigh | 0.044276 | 0.044276 | 0.044276 | 0.0 | 9.43 Comm | 0.01643 | 0.01643 | 0.01643 | 0.0 | 3.50 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.12 Other | | 0.04209 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065596 -388.90098 -388.90098 -238.02638 -27.292476 -8.7049931 -678.08167 -388.90098 0 1065600 -388.90361 -388.90361 -349.3089 -712.50883 -737.61199 402.19413 -388.90361 0 1065700 -388.9088 -388.9088 -3.782328 7.6134124 7.6375807 -26.597977 -388.9088 0 1065800 -388.90883 -388.90883 -0.23313167 -1.6898721 0.28026228 0.71021479 -388.90883 0 1065900 -388.90883 -388.90883 0.016694541 0.028996338 0.014410458 0.0066768278 -388.90883 0 1066000 -388.90883 -388.90883 -0.049706767 -0.12693543 0.12425498 -0.14643985 -388.90883 0 1066100 -388.90883 -388.90883 -1.5137931e-05 0.00010435615 -3.4824847e-05 -0.0001149451 -388.90883 0 1066200 -388.90883 -388.90883 -2.6605124e-07 2.6543969e-06 -4.7298066e-07 -2.97957e-06 -388.90883 0 1066300 -388.90883 -388.90883 -4.0962315e-08 -1.0623173e-07 1.1836865e-06 -1.2003417e-06 -388.90883 0 1066374 -388.90883 -388.90883 1.1640584e-08 1.5204836e-08 6.9321318e-09 1.2784784e-08 -388.90883 0 Loop time of 0.588809 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.900981525 -388.9088266 -388.9088266 Force two-norm initial, final = 0.849909 2.7578e-11 Force max component initial, final = 0.817989 1.83265e-11 Final line search alpha, max atom move = 1 1.83265e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4828 | 0.4828 | 0.4828 | 0.0 | 82.00 Neigh | 0.032385 | 0.032385 | 0.032385 | 0.0 | 5.50 Comm | 0.019948 | 0.019948 | 0.019948 | 0.0 | 3.39 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.03 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.11 Other | | 0.05287 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066374 -389.0104 -389.0104 -214.68482 11.943047 6.0116934 -662.00921 -389.0104 0 1066400 -389.01661 -389.01661 -102.41857 -113.22171 -106.77007 -87.263938 -389.01661 0 1066500 -389.01733 -389.01733 -0.51464128 -6.680266 0.29940005 4.8369421 -389.01733 0 1066600 -389.01735 -389.01735 -0.83846424 0.21588438 -1.1040815 -1.6271956 -389.01735 0 1066700 -389.01735 -389.01735 -3.0829635 -3.579127 -2.4455547 -3.2242087 -389.01735 0 1066800 -389.01735 -389.01735 -0.14983471 -0.16936065 -0.12185215 -0.15829134 -389.01735 0 1066900 -389.01735 -389.01735 -0.0026398525 -0.0099701883 0.0016892419 0.00036138879 -389.01735 0 1067000 -389.01735 -389.01735 -0.019909551 -0.015186623 -0.021939287 -0.022602743 -389.01735 0 1067100 -389.01735 -389.01735 -7.5770609e-05 -7.8759421e-06 -0.00016818874 -5.1247145e-05 -389.01735 0 1067200 -389.01735 -389.01735 2.2564605e-07 4.4712543e-07 5.5735937e-07 -3.2754666e-07 -389.01735 0 1067292 -389.01735 -389.01735 -4.1612491e-09 -4.5496724e-09 -4.6868647e-09 -3.2472101e-09 -389.01735 0 Loop time of 0.781853 on 1 procs for 918 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 = -389.010396948 -389.017350175 -389.017350175 Force two-norm initial, final = 0.833519 1.09327e-11 Force max component initial, final = 0.798106 5.64744e-12 Final line search alpha, max atom move = 1 5.64744e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62874 | 0.62874 | 0.62874 | 0.0 | 80.42 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 6.52 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 3.36 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.11 Other | | 0.07476 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1067292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067292 -389.12391 -389.12391 -205.55273 11.96781 -2.3392758 -626.28673 -389.12391 0 1067300 -389.12832 -389.12832 132.7956 92.624203 93.363432 212.39915 -389.12832 0 1067400 -389.13012 -389.13012 1.1457453 16.330348 -13.502208 0.60909589 -389.13012 0 1067500 -389.13013 -389.13013 3.2719388 3.1328599 5.4276982 1.2552581 -389.13013 0 1067600 -389.13014 -389.13014 -0.85821135 -1.6106216 -0.83930909 -0.12470337 -389.13014 0 1067700 -389.13014 -389.13014 0.0055625663 0.023240714 0.03098876 -0.037541775 -389.13014 0 1067800 -389.13014 -389.13014 0.0053016169 0.0057251502 0.0050774102 0.0051022903 -389.13014 0 1067900 -389.13014 -389.13014 0.00027007301 9.520614e-05 0.00011301052 0.00060200237 -389.13014 0 1068000 -389.13014 -389.13014 2.4700209e-06 -2.0896632e-06 2.4637918e-05 -1.5138192e-05 -389.13014 0 1068100 -389.13014 -389.13014 8.0853606e-08 1.4485539e-07 8.9971106e-08 7.7343174e-09 -389.13014 0 1068192 -389.13014 -389.13014 5.9180977e-10 1.6102007e-09 -2.3664077e-10 4.0186939e-10 -389.13014 0 Loop time of 0.75389 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12390974 -389.130137045 -389.130137045 Force two-norm initial, final = 0.793893 5.13074e-12 Force max component initial, final = 0.754702 1.93914e-12 Final line search alpha, max atom move = 1 1.93914e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61277 | 0.61277 | 0.61277 | 0.0 | 81.28 Neigh | 0.046699 | 0.046699 | 0.046699 | 0.0 | 6.19 Comm | 0.024207 | 0.024207 | 0.024207 | 0.0 | 3.21 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.11 Other | | 0.0692 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068192 -389.23327 -389.23327 -202.0022 -6.8981444 -20.009659 -579.09879 -389.23327 0 1068200 -389.23718 -389.23718 211.98556 175.14656 167.45598 293.35415 -389.23718 0 1068300 -389.23865 -389.23865 5.3205041 1.7279922 10.169725 4.0637954 -389.23865 0 1068400 -389.23865 -389.23865 -0.19368889 -0.46224874 0.24928303 -0.36810095 -389.23865 0 1068500 -389.23865 -389.23865 -0.65096513 -0.97789785 -0.73927406 -0.23572348 -389.23865 0 1068600 -389.23865 -389.23865 -0.016095458 0.14990326 0.070321586 -0.26851122 -389.23865 0 1068619 -389.23865 -389.23865 0.049334438 0.057696934 0.045794167 0.044512214 -389.23865 0 Loop time of 0.364766 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2332734 -389.238648707 -389.238648707 Force two-norm initial, final = 0.736286 0.000118842 Force max component initial, final = 0.697597 6.94627e-05 Final line search alpha, max atom move = 1 6.94627e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28395 | 0.28395 | 0.28395 | 0.0 | 77.84 Neigh | 0.036434 | 0.036434 | 0.036434 | 0.0 | 9.99 Comm | 0.01223 | 0.01223 | 0.01223 | 0.0 | 3.35 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.11 Other | | 0.03166 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068619 -389.3315 -389.3315 -233.92089 -94.486322 -41.094158 -566.18221 -389.3315 0 1068700 -389.3364 -389.3364 -18.585589 -7.0907431 -1.6346292 -47.031394 -389.3364 0 1068800 -389.33652 -389.33652 3.7612401 6.904569 8.2488158 -3.8696645 -389.33652 0 1068900 -389.33654 -389.33654 1.7198436 3.2939445 3.9559664 -2.0903801 -389.33654 0 1069000 -389.33654 -389.33654 -4.9830852 -4.0220835 -5.3539377 -5.5732346 -389.33654 0 1069100 -389.33654 -389.33654 0.28872655 0.35584467 0.15429318 0.3560418 -389.33654 0 1069200 -389.33654 -389.33654 0.41091055 0.85503597 0.27368448 0.1040112 -389.33654 0 1069300 -389.33654 -389.33654 0.068349962 0.15614969 -0.095084074 0.14398427 -389.33654 0 1069392 -389.33654 -389.33654 -0.0039539064 -0.015511956 0.0087244046 -0.0050741682 -389.33654 0 Loop time of 0.738756 on 1 procs for 773 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 = -389.331502932 -389.336542903 -389.336542903 Force two-norm initial, final = 0.727956 2.31363e-05 Force max component initial, final = 0.681829 1.86703e-05 Final line search alpha, max atom move = 1 1.86703e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52493 | 0.52493 | 0.52493 | 0.0 | 71.06 Neigh | 0.12612 | 0.12612 | 0.12612 | 0.0 | 17.07 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 3.64 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.05999 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 294 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069392 -389.4151 -389.4151 -236.72625 -150.91779 -39.358964 -519.90199 -389.4151 0 1069400 -389.41815 -389.41815 141.7273 56.81491 412.78644 -44.419447 -389.41815 0 1069500 -389.41923 -389.41923 -4.8482852 -7.0621629 -9.9441231 2.4614303 -389.41923 0 1069600 -389.41926 -389.41926 -0.23936047 0.69074592 1.3202882 -2.7291155 -389.41926 0 1069700 -389.41926 -389.41926 0.47672154 0.58564038 0.44005456 0.40446969 -389.41926 0 1069800 -389.41926 -389.41926 0.072218331 -0.015612548 0.049168911 0.18309863 -389.41926 0 1069900 -389.41926 -389.41926 2.0452244e-06 9.9356201e-06 8.3286867e-05 -8.7086814e-05 -389.41926 0 1070000 -389.41926 -389.41926 -1.5121837e-06 2.3336293e-05 -6.7784326e-05 3.9911482e-05 -389.41926 0 1070100 -389.41926 -389.41926 -1.1395691e-07 -1.2093306e-07 -1.1123284e-07 -1.0970483e-07 -389.41926 0 1070200 -389.41926 -389.41926 1.7428976e-09 -3.641441e-08 2.7658721e-08 1.3984381e-08 -389.41926 0 1070210 -389.41926 -389.41926 -1.8398699e-08 -3.4199293e-09 -3.7794366e-08 -1.3981801e-08 -389.41926 0 Loop time of 0.721616 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415100225 -389.419262536 -389.419262536 Force two-norm initial, final = 0.682802 5.05e-11 Force max component initial, final = 0.625878 4.54783e-11 Final line search alpha, max atom move = 1 4.54783e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57187 | 0.57187 | 0.57187 | 0.0 | 79.25 Neigh | 0.059162 | 0.059162 | 0.059162 | 0.0 | 8.20 Comm | 0.024015 | 0.024015 | 0.024015 | 0.0 | 3.33 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.11 Other | | 0.06558 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 138 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070210 -389.47912 -389.47912 -186.37168 -170.11581 -11.641947 -377.35728 -389.47912 0 1070300 -389.48149 -389.48149 2.790172 8.0421206 -3.346112 3.6745074 -389.48149 0 1070400 -389.48151 -389.48151 0.14846143 1.116996 0.12460738 -0.79621908 -389.48151 0 1070500 -389.48151 -389.48151 0.48243228 0.8383884 1.0955765 -0.48666809 -389.48151 0 1070600 -389.48151 -389.48151 0.12545962 0.0055000073 0.31437359 0.056505253 -389.48151 0 1070700 -389.48151 -389.48151 0.0011851393 0.0011988015 0.0011819173 0.001174699 -389.48151 0 1070800 -389.48151 -389.48151 3.0028563e-06 5.3607421e-06 -8.4136014e-07 4.4891868e-06 -389.48151 0 1070900 -389.48151 -389.48151 -6.5317599e-08 -6.1423713e-08 -6.6726015e-08 -6.780307e-08 -389.48151 0 1070932 -389.48151 -389.48151 -1.4673629e-08 -1.4465323e-07 -2.7386934e-08 1.2801927e-07 -389.48151 0 Loop time of 0.600241 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.479122165 -389.481505765 -389.481505765 Force two-norm initial, final = 0.521414 2.35435e-10 Force max component initial, final = 0.454122 1.74036e-10 Final line search alpha, max atom move = 1 1.74036e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49117 | 0.49117 | 0.49117 | 0.0 | 81.83 Neigh | 0.033589 | 0.033589 | 0.033589 | 0.0 | 5.60 Comm | 0.019225 | 0.019225 | 0.019225 | 0.0 | 3.20 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.11 Other | | 0.05545 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1070932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070932 -389.51834 -389.51834 -98.716785 -161.40378 36.232837 -170.97941 -389.51834 0 1071000 -389.51904 -389.51904 -1.2276233 -0.82733152 -0.62860922 -2.2269293 -389.51904 0 1071100 -389.51904 -389.51904 0.43515493 0.39580896 0.49987295 0.40978289 -389.51904 0 1071200 -389.51904 -389.51904 0.12833274 0.04887361 0.20221374 0.13391087 -389.51904 0 1071300 -389.51904 -389.51904 0.0016547685 0.023432315 -0.013696476 -0.0047715335 -389.51904 0 1071400 -389.51904 -389.51904 -2.5750112e-05 0.00021568195 -0.00019010054 -0.00010283174 -389.51904 0 1071500 -389.51904 -389.51904 2.6161393e-08 7.6303989e-07 -4.7679035e-07 -2.0776535e-07 -389.51904 0 1071600 -389.51904 -389.51904 4.5006301e-11 -1.6617876e-09 5.7998305e-10 1.2168234e-09 -389.51904 0 1071634 -389.51904 -389.51904 -1.011109e-09 -1.0811275e-09 -8.8377215e-10 -1.0684273e-09 -389.51904 0 Loop time of 0.557815 on 1 procs for 702 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.518340026 -389.519039376 -389.519039376 Force two-norm initial, final = 0.298908 3.39613e-12 Force max component initial, final = 0.205708 1.30072e-12 Final line search alpha, max atom move = 1 1.30072e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47544 | 0.47544 | 0.47544 | 0.0 | 85.23 Neigh | 0.010164 | 0.010164 | 0.010164 | 0.0 | 1.82 Comm | 0.017226 | 0.017226 | 0.017226 | 0.0 | 3.09 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.02 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.11 Other | | 0.05423 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071634 -389.53219 -389.53219 20.764364 -88.603249 83.863056 67.033285 -389.53219 0 1071700 -389.53223 -389.53223 0.73794596 1.5726869 -0.7228258 1.3639767 -389.53223 0 1071800 -389.53223 -389.53223 0.12877455 0.19240381 0.051074221 0.14284562 -389.53223 0 1071900 -389.53223 -389.53223 0.016875077 -0.014634849 0.0180402 0.047219881 -389.53223 0 1072000 -389.53223 -389.53223 0.067090238 0.031469581 0.048951927 0.12084921 -389.53223 0 1072100 -389.53223 -389.53223 3.4501296e-05 3.3479159e-05 3.5466803e-05 3.4557928e-05 -389.53223 0 1072200 -389.53223 -389.53223 1.6487424e-06 1.9377373e-06 1.3558333e-06 1.6526566e-06 -389.53223 0 1072300 -389.53223 -389.53223 -3.6531356e-09 -2.4830133e-09 -4.1168235e-09 -4.35957e-09 -389.53223 0 1072333 -389.53223 -389.53223 1.5294889e-09 2.4876624e-09 -8.0958363e-10 2.9103879e-09 -389.53223 0 Loop time of 0.545078 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.532194585 -389.53223117 -389.53223117 Force two-norm initial, final = 0.16764 4.91076e-12 Force max component initial, final = 0.106585 3.50087e-12 Final line search alpha, max atom move = 1 3.50087e-12 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47111 | 0.47111 | 0.47111 | 0.0 | 86.43 Neigh | 0.00318 | 0.00318 | 0.00318 | 0.0 | 0.58 Comm | 0.01666 | 0.01666 | 0.01666 | 0.0 | 3.06 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.13 Other | | 0.0533 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072333 -389.52361 -389.52361 94.418538 -31.013938 110.7844 203.48515 -389.52361 0 1072400 -389.52401 -389.52401 1.6355671 0.94095536 1.1248451 2.840901 -389.52401 0 1072500 -389.52401 -389.52401 0.31370377 0.37363339 0.30075942 0.26671851 -389.52401 0 1072600 -389.52401 -389.52401 0.091193138 0.084235804 -0.0036412888 0.1929849 -389.52401 0 1072700 -389.52401 -389.52401 0.10559523 0.14772119 0.077562339 0.091502161 -389.52401 0 1072800 -389.52401 -389.52401 7.8855794e-06 1.1834735e-05 1.3392893e-05 -1.5708896e-06 -389.52401 0 1072900 -389.52401 -389.52401 1.6093976e-06 1.2280615e-06 1.8706202e-06 1.7295111e-06 -389.52401 0 1073000 -389.52401 -389.52401 -3.6299767e-08 -2.4439112e-08 -3.9671434e-08 -4.4788755e-08 -389.52401 0 1073053 -389.52401 -389.52401 -1.3373987e-08 -1.2323473e-08 -3.5299913e-08 7.5014263e-09 -389.52401 0 Loop time of 0.583162 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.523606333 -389.524008751 -389.524008751 Force two-norm initial, final = 0.287437 4.81965e-11 Force max component initial, final = 0.244789 4.24663e-11 Final line search alpha, max atom move = 1 4.24663e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48683 | 0.48683 | 0.48683 | 0.0 | 83.48 Neigh | 0.019073 | 0.019073 | 0.019073 | 0.0 | 3.27 Comm | 0.018664 | 0.018664 | 0.018664 | 0.0 | 3.20 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.12 Other | | 0.05775 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073053 -389.49659 -389.49659 129.72877 10.379838 117.24869 261.55779 -389.49659 0 1073100 -389.49741 -389.49741 -8.8619968 2.7175725 -2.9691091 -26.334454 -389.49741 0 1073200 -389.49743 -389.49743 0.10883603 -0.0028353339 0.33321568 -0.0038722529 -389.49743 0 1073300 -389.49743 -389.49743 -0.0061361878 0.025582312 -0.016349958 -0.027640917 -389.49743 0 1073400 -389.49743 -389.49743 -0.00018118525 -0.0036430712 0.00079949158 0.0023000239 -389.49743 0 1073500 -389.49743 -389.49743 1.5004936e-06 1.7964867e-06 1.240604e-06 1.4643902e-06 -389.49743 0 1073600 -389.49743 -389.49743 -4.2062752e-09 -2.4172642e-09 -5.7545601e-09 -4.4470012e-09 -389.49743 0 1073623 -389.49743 -389.49743 1.0688502e-08 1.0077209e-08 1.4348571e-08 7.6397243e-09 -389.49743 0 Loop time of 0.453319 on 1 procs for 570 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496593354 -389.497427902 -389.497427902 Force two-norm initial, final = 0.358766 2.43255e-11 Force max component initial, final = 0.314684 1.72645e-11 Final line search alpha, max atom move = 1 1.72645e-11 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3767 | 0.3767 | 0.3767 | 0.0 | 83.10 Neigh | 0.019081 | 0.019081 | 0.019081 | 0.0 | 4.21 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 3.15 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.03 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.12 Other | | 0.04257 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073623 -389.45546 -389.45546 112.17381 -12.552564 106.38388 242.6901 -389.45546 0 1073700 -389.45641 -389.45641 3.0938832 8.4671102 1.6343908 -0.81985138 -389.45641 0 1073800 -389.45642 -389.45642 0.71556056 0.88645104 -0.0092018381 1.2694325 -389.45642 0 1073900 -389.45642 -389.45642 -0.1311344 -0.3950674 -0.51291464 0.51457885 -389.45642 0 1074000 -389.45642 -389.45642 -0.00018081344 -0.0013586034 -0.00095163233 0.0017677954 -389.45642 0 1074031 -389.45642 -389.45642 0.00062416459 0.00061433085 0.00059387976 0.00066428316 -389.45642 0 Loop time of 0.333559 on 1 procs for 408 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 = -389.455457731 -389.456419305 -389.456419305 Force two-norm initial, final = 0.338679 1.7051e-06 Force max component initial, final = 0.292025 7.99273e-07 Final line search alpha, max atom move = 1 7.99273e-07 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2679 | 0.2679 | 0.2679 | 0.0 | 80.31 Neigh | 0.023729 | 0.023729 | 0.023729 | 0.0 | 7.11 Comm | 0.010843 | 0.010843 | 0.010843 | 0.0 | 3.25 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.11 Other | | 0.03066 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074031 -389.40592 -389.40592 69.64867 -61.717268 76.545145 194.11813 -389.40592 0 1074100 -389.40674 -389.40674 0.6493057 0.71458358 0.61738514 0.61594837 -389.40674 0 1074200 -389.40674 -389.40674 0.062204586 -0.049767997 0.15751961 0.078862142 -389.40674 0 1074300 -389.40674 -389.40674 -0.027863698 -0.042210497 -0.013699104 -0.027681492 -389.40674 0 1074400 -389.40674 -389.40674 -4.9589066e-05 -0.0042758333 0.010384398 -0.0062573316 -389.40674 0 1074500 -389.40674 -389.40674 4.1835525e-06 8.5626916e-07 6.716884e-07 1.10227e-05 -389.40674 0 1074600 -389.40674 -389.40674 1.2792856e-08 2.6006989e-08 1.1328271e-08 1.0433062e-09 -389.40674 0 1074700 -389.40674 -389.40674 -4.9658211e-09 -2.095282e-08 1.3766172e-08 -7.7108158e-09 -389.40674 0 1074794 -389.40674 -389.40674 -1.922126e-09 2.512889e-10 -3.8816498e-09 -2.1360172e-09 -389.40674 0 Loop time of 0.626509 on 1 procs for 763 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 = -389.405920847 -389.406740806 -389.406740806 Force two-norm initial, final = 0.283361 6.00489e-12 Force max component initial, final = 0.233607 4.67145e-12 Final line search alpha, max atom move = 1 4.67145e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53136 | 0.53136 | 0.53136 | 0.0 | 84.81 Neigh | 0.013353 | 0.013353 | 0.013353 | 0.0 | 2.13 Comm | 0.019517 | 0.019517 | 0.019517 | 0.0 | 3.12 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.12 Other | | 0.06142 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074794 -389.35416 -389.35416 100.58673 9.15472 57.524158 235.08132 -389.35416 0 1074800 -389.35488 -389.35488 22.043657 20.059056 22.558384 23.51353 -389.35488 0 1074900 -389.35508 -389.35508 2.2801584 3.2003229 1.7468068 1.8933454 -389.35508 0 1075000 -389.35509 -389.35509 0.095273953 0.62823835 -0.8129943 0.47057781 -389.35509 0 1075100 -389.35509 -389.35509 0.0034637789 0.0029937193 0.010678212 -0.0032805949 -389.35509 0 1075200 -389.35509 -389.35509 0.00037978281 0.00018296658 0.0001496727 0.00080670914 -389.35509 0 1075275 -389.35509 -389.35509 -2.6871901e-06 -2.4036486e-06 -3.1885004e-06 -2.4694212e-06 -389.35509 0 Loop time of 0.378662 on 1 procs for 481 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 = -389.354157728 -389.355088807 -389.355088807 Force two-norm initial, final = 0.311232 1.06909e-08 Force max component initial, final = 0.282923 3.83807e-09 Final line search alpha, max atom move = 1 3.83807e-09 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3131 | 0.3131 | 0.3131 | 0.0 | 82.69 Neigh | 0.018237 | 0.018237 | 0.018237 | 0.0 | 4.82 Comm | 0.012099 | 0.012099 | 0.012099 | 0.0 | 3.20 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.11 Other | | 0.0347 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075275 -389.30753 -389.30753 162.70868 123.38717 52.239379 312.49951 -389.30753 0 1075300 -389.30855 -389.30855 18.55474 46.64339 -12.527711 21.548542 -389.30855 0 1075400 -389.30861 -389.30861 0.17930851 1.1837318 -1.3424121 0.69660586 -389.30861 0 1075500 -389.30862 -389.30862 0.42205496 0.47605731 0.31191123 0.47819635 -389.30862 0 1075600 -389.30862 -389.30862 -0.07738644 -0.15387331 0.036970043 -0.11525605 -389.30862 0 1075700 -389.30862 -389.30862 -0.0064096842 -0.0059359651 -0.006923485 -0.0063696025 -389.30862 0 1075800 -389.30862 -389.30862 -1.2860974e-06 -2.2236336e-06 -6.5839905e-06 4.9493319e-06 -389.30862 0 1075900 -389.30862 -389.30862 -1.4833421e-07 -1.0139752e-06 2.4214204e-07 3.2683049e-07 -389.30862 0 1076000 -389.30862 -389.30862 -6.0064389e-09 -6.3342238e-09 -6.7524655e-09 -4.9326273e-09 -389.30862 0 1076001 -389.30862 -389.30862 2.2703771e-09 -9.7101425e-10 9.7740683e-10 6.8047387e-09 -389.30862 0 Loop time of 0.582844 on 1 procs for 726 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 = -389.307531116 -389.308617753 -389.308617753 Force two-norm initial, final = 0.422321 1.10648e-11 Force max component initial, final = 0.376143 8.19021e-12 Final line search alpha, max atom move = 1 8.19021e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48435 | 0.48435 | 0.48435 | 0.0 | 83.10 Neigh | 0.024732 | 0.024732 | 0.024732 | 0.0 | 4.24 Comm | 0.018387 | 0.018387 | 0.018387 | 0.0 | 3.15 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.11 Other | | 0.05457 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076001 -389.27037 -389.27037 197.93973 198.58035 48.897399 346.34144 -389.27037 0 1076100 -389.2713 -389.2713 -0.96651595 0.55406462 -1.8233025 -1.63031 -389.2713 0 1076200 -389.27131 -389.27131 -0.0042921801 0.030708213 0.15694979 -0.20053454 -389.27131 0 1076285 -389.27131 -389.27131 -0.025470613 -0.028982463 -0.040072924 -0.0073564528 -389.27131 0 Loop time of 0.270068 on 1 procs for 284 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 = -389.270366936 -389.27130872 -389.27130872 Force two-norm initial, final = 0.491291 6.14878e-05 Force max component initial, final = 0.416965 4.82662e-05 Final line search alpha, max atom move = 1 4.82662e-05 Iterations, force evaluations = 284 568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20074 | 0.20074 | 0.20074 | 0.0 | 74.33 Neigh | 0.036058 | 0.036058 | 0.036058 | 0.0 | 13.35 Comm | 0.0095038 | 0.0095038 | 0.0095038 | 0.0 | 3.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.10 Other | | 0.02345 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076285 -389.24256 -389.24256 224.68156 239.72257 44.084378 390.23775 -389.24256 0 1076300 -389.24324 -389.24324 -39.220475 -33.929651 -39.007683 -44.72409 -389.24324 0 1076400 -389.24353 -389.24353 -2.4329172 -2.1062941 -2.6520092 -2.5404481 -389.24353 0 1076500 -389.24354 -389.24354 -1.0756895 -0.63428219 -1.0639494 -1.5288369 -389.24354 0 1076600 -389.24354 -389.24354 0.38252114 0.13699019 0.01642449 0.99414873 -389.24354 0 1076700 -389.24354 -389.24354 -0.00041683118 0.0045590527 0.00059779267 -0.0064073389 -389.24354 0 1076800 -389.24354 -389.24354 2.9128818e-05 2.7972425e-05 3.7426703e-05 2.1987327e-05 -389.24354 0 1076900 -389.24354 -389.24354 -5.3220406e-08 -5.6605731e-08 -4.7325216e-08 -5.5730271e-08 -389.24354 0 1077000 -389.24354 -389.24354 2.6448657e-08 2.2119593e-08 3.1081183e-08 2.6145196e-08 -389.24354 0 1077049 -389.24354 -389.24354 -5.3084496e-09 1.5068314e-09 -3.3679874e-09 -1.4064193e-08 -389.24354 0 Loop time of 0.576987 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242564088 -389.243535744 -389.243535744 Force two-norm initial, final = 0.558876 1.76103e-11 Force max component initial, final = 0.469931 1.69358e-11 Final line search alpha, max atom move = 1 1.69358e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48529 | 0.48529 | 0.48529 | 0.0 | 84.11 Neigh | 0.019949 | 0.019949 | 0.019949 | 0.0 | 3.46 Comm | 0.018091 | 0.018091 | 0.018091 | 0.0 | 3.14 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.11 Other | | 0.05287 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077049 -389.22335 -389.22335 196.59211 167.44732 32.034468 390.29453 -389.22335 0 1077100 -389.22413 -389.22413 1.8066201 1.3498106 1.6473815 2.4226682 -389.22413 0 1077200 -389.22417 -389.22417 0.71181789 1.8802647 -0.16152523 0.41671425 -389.22417 0 1077300 -389.22417 -389.22417 1.0370055 2.3243438 2.5988036 -1.8121309 -389.22417 0 1077400 -389.22417 -389.22417 0.38504096 0.22379042 0.64774996 0.28358252 -389.22417 0 1077500 -389.22417 -389.22417 0.060723782 -0.13503597 0.18801284 0.12919448 -389.22417 0 1077600 -389.22417 -389.22417 8.0853679e-05 0.0013302325 -0.00022786265 -0.00085980878 -389.22417 0 1077700 -389.22417 -389.22417 1.2865923e-05 -7.7709624e-06 1.6549215e-05 2.9819518e-05 -389.22417 0 1077800 -389.22417 -389.22417 7.7327416e-09 -9.0665482e-07 -1.6318429e-07 1.0930373e-06 -389.22417 0 1077868 -389.22417 -389.22417 3.9374722e-09 3.3601306e-09 4.7115888e-09 3.7406972e-09 -389.22417 0 Loop time of 0.692128 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 = -389.223349987 -389.224169157 -389.224169157 Force two-norm initial, final = 0.516166 1.33431e-11 Force max component initial, final = 0.470132 5.67797e-12 Final line search alpha, max atom move = 1 5.67797e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56635 | 0.56635 | 0.56635 | 0.0 | 81.83 Neigh | 0.03469 | 0.03469 | 0.03469 | 0.0 | 5.01 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 3.30 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.12 Other | | 0.06726 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077868 -389.21129 -389.21129 149.65758 43.530866 23.318473 382.1234 -389.21129 0 1077900 -389.2119 -389.2119 -25.384831 23.618568 -76.680145 -23.092917 -389.2119 0 1078000 -389.21201 -389.21201 0.42136496 0.38942909 0.47666527 0.39800053 -389.21201 0 1078100 -389.21201 -389.21201 -0.29913789 -0.059388941 -0.4546555 -0.38336923 -389.21201 0 1078200 -389.21201 -389.21201 -0.072849111 -0.027391557 -0.106671 -0.084484778 -389.21201 0 1078300 -389.21201 -389.21201 -0.3412743 -0.32585948 -0.39849643 -0.299467 -389.21201 0 1078400 -389.21201 -389.21201 -0.0015930241 -0.014994323 0.0080977113 0.0021175394 -389.21201 0 1078500 -389.21201 -389.21201 -0.0051640047 -0.0058921609 -0.0054477816 -0.0041520716 -389.21201 0 1078600 -389.21201 -389.21201 -7.7318733e-05 -0.00013113734 -0.0001869015 8.6082641e-05 -389.21201 0 1078700 -389.21201 -389.21201 -5.3989645e-08 1.8597595e-07 -2.9374412e-07 -5.420076e-08 -389.21201 0 1078798 -389.21201 -389.21201 1.6428532e-09 -2.3263808e-09 3.5272692e-09 3.7276713e-09 -389.21201 0 Loop time of 0.720185 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.211289968 -389.21200631 -389.21200631 Force two-norm initial, final = 0.466419 8.15749e-12 Force max component initial, final = 0.460403 4.49033e-12 Final line search alpha, max atom move = 1 4.49033e-12 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60505 | 0.60505 | 0.60505 | 0.0 | 84.01 Neigh | 0.022152 | 0.022152 | 0.022152 | 0.0 | 3.08 Comm | 0.023766 | 0.023766 | 0.023766 | 0.0 | 3.30 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.11 Other | | 0.06825 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078798 -389.20661 -389.20661 98.631464 -65.775043 15.82345 345.84598 -389.20661 0 1078800 -389.20671 -389.20671 -8.7608885 -4.2016705 -5.3830206 -16.697974 -389.20671 0 1078900 -389.20719 -389.20719 -3.6385362 -3.8128083 -3.5471698 -3.5556304 -389.20719 0 1079000 -389.2072 -389.2072 0.64620263 0.49825481 0.55484136 0.88551173 -389.2072 0 1079100 -389.2072 -389.2072 0.12588157 0.14893974 0.13179899 0.096905984 -389.2072 0 1079200 -389.2072 -389.2072 0.00027284488 -0.00023964103 -0.0078028384 0.008861014 -389.2072 0 1079300 -389.2072 -389.2072 9.1657842e-05 3.1757409e-05 7.2693323e-05 0.00017052279 -389.2072 0 1079400 -389.2072 -389.2072 1.2088122e-07 -2.2503518e-07 3.0076301e-07 2.8691583e-07 -389.2072 0 1079452 -389.2072 -389.2072 3.2662324e-07 3.1903872e-07 3.2140398e-07 3.3942702e-07 -389.2072 0 Loop time of 0.524242 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.20660725 -389.207195522 -389.207195522 Force two-norm initial, final = 0.426425 6.8389e-10 Force max component initial, final = 0.416773 4.08918e-10 Final line search alpha, max atom move = 1 4.08918e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43622 | 0.43622 | 0.43622 | 0.0 | 83.21 Neigh | 0.019173 | 0.019173 | 0.019173 | 0.0 | 3.66 Comm | 0.017435 | 0.017435 | 0.017435 | 0.0 | 3.33 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.13 Other | | 0.05058 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079452 -389.21023 -389.21023 75.659567 -94.529505 16.319981 305.18822 -389.21023 0 1079500 -389.21068 -389.21068 2.9882889 2.990176 3.0813956 2.893295 -389.21068 0 1079600 -389.21071 -389.21071 0.03067683 -0.056249263 0.14489455 0.0033852042 -389.21071 0 1079700 -389.21071 -389.21071 0.037941852 -0.0046611173 0.18222437 -0.0637377 -389.21071 0 1079800 -389.21071 -389.21071 0.0056836836 0.018606503 -0.010562232 0.0090067796 -389.21071 0 1079900 -389.21071 -389.21071 0.00010726636 0.00049508343 -0.00014218805 -3.1096298e-05 -389.21071 0 1080000 -389.21071 -389.21071 -1.0234465e-06 -3.8215764e-06 -3.8276165e-06 4.5788533e-06 -389.21071 0 1080100 -389.21071 -389.21071 -7.7910756e-10 -1.0711149e-09 -3.5571817e-09 2.2909739e-09 -389.21071 0 1080104 -389.21071 -389.21071 2.4995164e-09 4.6622902e-09 -4.3189678e-10 3.2681558e-09 -389.21071 0 Loop time of 0.508883 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210225968 -389.210705795 -389.210705795 Force two-norm initial, final = 0.387406 1.05515e-11 Force max component initial, final = 0.367826 5.62105e-12 Final line search alpha, max atom move = 1 5.62105e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42871 | 0.42871 | 0.42871 | 0.0 | 84.25 Neigh | 0.013055 | 0.013055 | 0.013055 | 0.0 | 2.57 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 3.31 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.12 Other | | 0.04951 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080104 -389.22204 -389.22204 31.874526 -121.8876 23.005364 194.50581 -389.22204 0 1080200 -389.22233 -389.22233 4.181113 10.652398 -2.3894478 4.2803885 -389.22233 0 1080300 -389.22234 -389.22234 1.0027259 0.62323152 0.036111376 2.3488349 -389.22234 0 1080400 -389.22234 -389.22234 0.22557952 0.32479574 -0.086813328 0.43875614 -389.22234 0 1080500 -389.22234 -389.22234 -0.41410381 -0.50264477 -0.34782267 -0.39184398 -389.22234 0 1080554 -389.22234 -389.22234 -0.0038872594 0.0021672212 -0.010757339 -0.00307166 -389.22234 0 Loop time of 0.363236 on 1 procs for 450 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 = -389.222039094 -389.222337627 -389.222337627 Force two-norm initial, final = 0.282483 4.45618e-05 Force max component initial, final = 0.234452 1.29671e-05 Final line search alpha, max atom move = 1 1.29671e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29825 | 0.29825 | 0.29825 | 0.0 | 82.11 Neigh | 0.017865 | 0.017865 | 0.017865 | 0.0 | 4.92 Comm | 0.012395 | 0.012395 | 0.012395 | 0.0 | 3.41 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.11 Other | | 0.03427 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1080554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080554 -389.24044 -389.24044 -11.189951 -122.27722 24.397189 64.310174 -389.24044 0 1080600 -389.24081 -389.24081 -2.5091612 -2.245585 -2.2176035 -3.0642949 -389.24081 0 1080700 -389.24081 -389.24081 -0.019768585 -0.015593878 -0.020885609 -0.022826268 -389.24081 0 1080798 -389.24081 -389.24081 -0.0045172958 -0.0060620181 -0.0011446297 -0.0063452396 -389.24081 0 Loop time of 0.190322 on 1 procs for 244 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 = -389.240444548 -389.240814081 -389.240814081 Force two-norm initial, final = 0.183661 1.06944e-05 Force max component initial, final = 0.147397 7.64765e-06 Final line search alpha, max atom move = 1 7.64765e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1598 | 0.1598 | 0.1598 | 0.0 | 83.96 Neigh | 0.0057187 | 0.0057187 | 0.0057187 | 0.0 | 3.00 Comm | 0.0063703 | 0.0063703 | 0.0063703 | 0.0 | 3.35 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.11 Other | | 0.01819 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080798 -389.26459 -389.26459 -49.424604 -121.44821 14.800484 -41.626089 -389.26459 0 1080800 -389.26462 -389.26462 -14.810871 31.462702 -56.156414 -19.738901 -389.26462 0 1080900 -389.26515 -389.26515 0.29695196 -2.1515587 1.8060994 1.2363152 -389.26515 0 1081000 -389.26515 -389.26515 -0.0010244267 -0.7127897 1.1254898 -0.41577335 -389.26515 0 1081100 -389.26515 -389.26515 0.070857507 -0.18727303 0.35603291 0.043812643 -389.26515 0 1081200 -389.26515 -389.26515 -0.015850406 -0.0015852902 -0.052388143 0.0064222165 -389.26515 0 1081300 -389.26515 -389.26515 5.3161158e-05 3.5130088e-05 5.210542e-05 7.2247965e-05 -389.26515 0 1081400 -389.26515 -389.26515 4.5305042e-06 1.6616352e-06 6.887868e-06 5.0420094e-06 -389.26515 0 1081500 -389.26515 -389.26515 1.7070991e-08 2.4606714e-08 1.1295934e-08 1.5310326e-08 -389.26515 0 1081521 -389.26515 -389.26515 -9.6498606e-10 -2.1286622e-10 -1.1588641e-09 -1.5232278e-09 -389.26515 0 Loop time of 0.584104 on 1 procs for 723 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 = -389.264589488 -389.265154816 -389.265154816 Force two-norm initial, final = 0.176427 5.32807e-12 Force max component initial, final = 0.146392 1.83597e-12 Final line search alpha, max atom move = 1 1.83597e-12 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49605 | 0.49605 | 0.49605 | 0.0 | 84.92 Neigh | 0.0091631 | 0.0091631 | 0.0091631 | 0.0 | 1.57 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 3.33 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.03 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.12 Other | | 0.05857 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 1081521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081521 -389.29019 -389.29019 -67.297804 -108.67931 4.3449502 -97.559049 -389.29019 0 1081600 -389.29078 -389.29078 -2.356128 3.8436113 -7.7128093 -3.199186 -389.29078 0 1081700 -389.29078 -389.29078 -0.63383985 -0.64561112 -0.51678822 -0.7391202 -389.29078 0 1081800 -389.29078 -389.29078 -0.1769908 -0.20990335 -0.13312985 -0.18793921 -389.29078 0 1081900 -389.29078 -389.29078 -0.00024365361 -0.0033958737 0.0015043348 0.001160578 -389.29078 0 1081991 -389.29078 -389.29078 0.0014030006 -0.0045768716 0.006419019 0.0023668543 -389.29078 0 Loop time of 0.359563 on 1 procs for 470 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290187682 -389.290778172 -389.290778172 Force two-norm initial, final = 0.191824 9.96776e-06 Force max component initial, final = 0.130987 7.73454e-06 Final line search alpha, max atom move = 1 7.73454e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30001 | 0.30001 | 0.30001 | 0.0 | 83.44 Neigh | 0.013195 | 0.013195 | 0.013195 | 0.0 | 3.67 Comm | 0.012059 | 0.012059 | 0.012059 | 0.0 | 3.35 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.11 Other | | 0.03382 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081991 -389.31285 -389.31285 -62.425799 -67.678679 -14.150713 -105.44801 -389.31285 0 1082000 -389.31315 -389.31315 -20.033002 -82.883455 31.838712 -9.0542646 -389.31315 0 1082100 -389.31325 -389.31325 1.1641339 1.1924843 1.1904039 1.1095134 -389.31325 0 1082200 -389.31325 -389.31325 0.39139738 0.56468202 0.36356694 0.24594318 -389.31325 0 1082300 -389.31325 -389.31325 0.25759777 0.27849294 0.47243937 0.021860995 -389.31325 0 1082400 -389.31325 -389.31325 -0.0015427021 -0.037789425 0.058573115 -0.025411797 -389.31325 0 1082500 -389.31325 -389.31325 0.001544093 0.0012242259 0.001596978 0.0018110751 -389.31325 0 1082600 -389.31325 -389.31325 -4.2950052e-05 -2.0185955e-05 -0.00013804184 2.9377635e-05 -389.31325 0 1082700 -389.31325 -389.31325 1.0442008e-06 1.8714619e-06 4.2562722e-08 1.2185778e-06 -389.31325 0 1082800 -389.31325 -389.31325 1.4014305e-08 5.2219209e-08 1.7227726e-08 -2.740402e-08 -389.31325 0 1082900 -389.31325 -389.31325 1.1200122e-08 1.1751279e-08 1.2237285e-08 9.6118019e-09 -389.31325 0 1082944 -389.31325 -389.31325 1.9630678e-09 1.4619454e-09 3.8743434e-09 5.5291448e-10 -389.31325 0 Loop time of 0.735789 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.31285432 -389.313250967 -389.313250967 Force two-norm initial, final = 0.161946 5.13095e-12 Force max component initial, final = 0.127073 4.66789e-12 Final line search alpha, max atom move = 1 4.66789e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62312 | 0.62312 | 0.62312 | 0.0 | 84.69 Neigh | 0.014227 | 0.014227 | 0.014227 | 0.0 | 1.93 Comm | 0.02364 | 0.02364 | 0.02364 | 0.0 | 3.21 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.03 Modify | 0.0008986 | 0.0008986 | 0.0008986 | 0.0 | 0.12 Other | | 0.0737 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1082944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082944 -389.32892 -389.32892 -24.124119 22.218553 -25.146351 -69.444557 -389.32892 0 1083000 -389.32902 -389.32902 -2.8700214 -3.160419 -2.4883571 -2.961288 -389.32902 0 1083100 -389.32902 -389.32902 -0.36195169 -0.36636623 -0.47647832 -0.24301051 -389.32902 0 1083150 -389.32902 -389.32902 0.003436973 0.0082113765 0.0029309618 -0.00083141947 -389.32902 0 Loop time of 0.168517 on 1 procs for 206 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328919539 -389.329023604 -389.329023604 Force two-norm initial, final = 0.0961987 1.56496e-05 Force max component initial, final = 0.0836737 9.89246e-06 Final line search alpha, max atom move = 1 9.89246e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13685 | 0.13685 | 0.13685 | 0.0 | 81.21 Neigh | 0.0097792 | 0.0097792 | 0.0097792 | 0.0 | 5.80 Comm | 0.0055463 | 0.0055463 | 0.0055463 | 0.0 | 3.29 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.12 Other | | 0.01609 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083150 -389.33444 -389.33444 10.429485 92.669684 -30.932894 -30.448336 -389.33444 0 1083200 -389.33446 -389.33446 -0.84870405 -0.88976991 -1.9069655 0.25062331 -389.33446 0 1083300 -389.33446 -389.33446 -0.60722666 -0.3534331 -0.79520267 -0.6730442 -389.33446 0 1083400 -389.33446 -389.33446 -0.81648362 -1.0870055 -1.036234 -0.32621129 -389.33446 0 1083500 -389.33446 -389.33446 -0.65482424 -0.6971082 -0.34314509 -0.92421942 -389.33446 0 1083600 -389.33446 -389.33446 0.012616734 0.013237165 0.012129442 0.012483595 -389.33446 0 1083700 -389.33446 -389.33446 8.1664105e-05 -4.3349803e-05 0.00025823741 3.010471e-05 -389.33446 0 1083749 -389.33446 -389.33446 -0.0001543165 -5.4755076e-05 -0.00013130692 -0.0002768875 -389.33446 0 Loop time of 0.439405 on 1 procs for 599 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334442944 -389.334460429 -389.334460429 Force two-norm initial, final = 0.123582 5.08051e-07 Force max component initial, final = 0.11165 3.33624e-07 Final line search alpha, max atom move = 1 3.33624e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3788 | 0.3788 | 0.3788 | 0.0 | 86.21 Neigh | 0.0028491 | 0.0028491 | 0.0028491 | 0.0 | 0.65 Comm | 0.013745 | 0.013745 | 0.013745 | 0.0 | 3.13 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.03 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.12 Other | | 0.04336 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083749 -389.3262 -389.3262 45.785446 146.50923 -17.361395 8.2085058 -389.3262 0 1083800 -389.32636 -389.32636 0.077183755 0.058956405 0.61361603 -0.44102118 -389.32636 0 1083900 -389.32636 -389.32636 0.039061414 0.021574389 -0.011811877 0.10742173 -389.32636 0 1084000 -389.32636 -389.32636 0.062878826 0.030836134 0.040997093 0.11680325 -389.32636 0 1084100 -389.32636 -389.32636 0.011564577 0.0025428089 0.010659373 0.021491549 -389.32636 0 1084200 -389.32636 -389.32636 -0.00015386813 -0.00016199177 -0.00013415507 -0.00016545754 -389.32636 0 1084300 -389.32636 -389.32636 9.3941845e-09 -6.6951815e-08 1.2826748e-07 -3.3133111e-08 -389.32636 0 1084400 -389.32636 -389.32636 4.9836916e-09 -1.0137503e-09 3.248244e-08 -1.6517615e-08 -389.32636 0 1084500 -389.32636 -389.32636 1.0936996e-08 1.1288899e-08 1.5199482e-08 6.3226078e-09 -389.32636 0 1084600 -389.32636 -389.32636 6.3588923e-09 5.8357141e-09 9.0348142e-09 4.2061486e-09 -389.32636 0 1084616 -389.32636 -389.32636 -2.6666018e-09 -4.9280158e-09 3.6048729e-10 -3.4322769e-09 -389.32636 0 Loop time of 0.636302 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326196202 -389.326357303 -389.326357303 Force two-norm initial, final = 0.183094 7.29677e-12 Force max component initial, final = 0.176518 5.93691e-12 Final line search alpha, max atom move = 1 5.93691e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55071 | 0.55071 | 0.55071 | 0.0 | 86.55 Neigh | 0.0015302 | 0.0015302 | 0.0015302 | 0.0 | 0.24 Comm | 0.01971 | 0.01971 | 0.01971 | 0.0 | 3.10 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.12 Other | | 0.06341 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084616 -389.3015 -389.3015 63.896465 157.61355 3.7572377 30.318611 -389.3015 0 1084700 -389.30198 -389.30198 1.5376878 1.0492204 2.4368742 1.1269688 -389.30198 0 1084800 -389.30198 -389.30198 0.063908007 0.065356876 0.023622939 0.10274421 -389.30198 0 1084900 -389.30198 -389.30198 0.0067342198 0.0033111549 0.00799561 0.0088958946 -389.30198 0 1085000 -389.30198 -389.30198 -3.5503244e-07 1.1785662e-06 -3.6982614e-06 1.4545979e-06 -389.30198 0 1085100 -389.30198 -389.30198 -1.3053039e-07 2.6650339e-07 2.5367963e-06 -3.1948908e-06 -389.30198 0 1085150 -389.30198 -389.30198 -5.9776545e-09 -4.2435577e-09 -2.2543664e-09 -1.1435039e-08 -389.30198 0 Loop time of 0.387736 on 1 procs for 534 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301500832 -389.301977755 -389.301977755 Force two-norm initial, final = 0.208391 1.76917e-11 Force max component initial, final = 0.189913 1.37799e-11 Final line search alpha, max atom move = 1 1.37799e-11 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33432 | 0.33432 | 0.33432 | 0.0 | 86.22 Neigh | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.65 Comm | 0.012112 | 0.012112 | 0.012112 | 0.0 | 3.12 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.13 Other | | 0.0382 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085150 -389.25819 -389.25819 75.158987 128.12975 16.353464 80.993745 -389.25819 0 1085200 -389.25932 -389.25932 -5.2543028 -7.4598057 -2.5369588 -5.7661437 -389.25932 0 1085300 -389.25932 -389.25932 0.072983475 0.79855119 -0.96914547 0.38954472 -389.25932 0 1085400 -389.25932 -389.25932 0.72246066 1.1240995 0.4765254 0.5667571 -389.25932 0 1085500 -389.25932 -389.25932 -0.43194931 -0.50816589 -0.40561891 -0.38206312 -389.25932 0 1085600 -389.25932 -389.25932 0.00020077146 0.0005290437 -0.0091531491 0.0092264198 -389.25932 0 1085700 -389.25932 -389.25932 -1.2737112e-05 1.6347298e-05 -0.00012406053 6.9501894e-05 -389.25932 0 1085800 -389.25932 -389.25932 -2.9906099e-08 1.271324e-07 -4.8792435e-07 2.7107365e-07 -389.25932 0 1085900 -389.25932 -389.25932 -2.2547278e-09 -2.1384321e-09 4.4202656e-09 -9.0460168e-09 -389.25932 0 1085993 -389.25932 -389.25932 -5.6403812e-09 -8.5079548e-09 -5.3357193e-09 -3.0774694e-09 -389.25932 0 Loop time of 0.641122 on 1 procs for 843 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.258192794 -389.259323084 -389.259323084 Force two-norm initial, final = 0.221579 1.27952e-11 Force max component initial, final = 0.154405 1.02533e-11 Final line search alpha, max atom move = 1 1.02533e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54586 | 0.54586 | 0.54586 | 0.0 | 85.14 Neigh | 0.010102 | 0.010102 | 0.010102 | 0.0 | 1.58 Comm | 0.020311 | 0.020311 | 0.020311 | 0.0 | 3.17 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.13 Other | | 0.06383 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085993 -389.19606 -389.19606 71.544308 68.390154 18.796658 127.44611 -389.19606 0 1086000 -389.19774 -389.19774 6.3050872 -21.847464 -26.598777 67.361503 -389.19774 0 1086100 -389.19795 -389.19795 0.20459369 -0.1340629 3.8981298 -3.1502858 -389.19795 0 1086200 -389.19795 -389.19795 -0.50638645 0.66795504 -0.23650188 -1.9506125 -389.19795 0 1086300 -389.19795 -389.19795 0.086527055 0.27620123 0.048569682 -0.065189748 -389.19795 0 1086400 -389.19795 -389.19795 -0.00095868215 -0.0033697992 0.0020157095 -0.0015219568 -389.19795 0 1086500 -389.19795 -389.19795 -0.00040240754 -0.00040781984 -0.00033316413 -0.00046623866 -389.19795 0 1086600 -389.19795 -389.19795 -2.2975252e-07 -4.9869302e-08 1.447673e-06 -2.0870613e-06 -389.19795 0 1086700 -389.19795 -389.19795 9.5679107e-08 6.7453229e-08 7.0719527e-08 1.4886456e-07 -389.19795 0 1086760 -389.19795 -389.19795 -6.7776774e-09 -7.5221769e-09 -7.2888387e-09 -5.5220166e-09 -389.19795 0 Loop time of 0.585347 on 1 procs for 767 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.196064925 -389.197951569 -389.197951569 Force two-norm initial, final = 0.240484 1.46649e-11 Force max component initial, final = 0.153601 9.06732e-12 Final line search alpha, max atom move = 1 9.06732e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49184 | 0.49184 | 0.49184 | 0.0 | 84.03 Neigh | 0.017325 | 0.017325 | 0.017325 | 0.0 | 2.96 Comm | 0.018814 | 0.018814 | 0.018814 | 0.0 | 3.21 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.13 Other | | 0.05648 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1086760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086760 -389.11687 -389.11687 45.055794 -34.474168 3.6335488 166.008 -389.11687 0 1086800 -389.11933 -389.11933 2.8171747 8.9087444 6.9494581 -7.4066786 -389.11933 0 1086900 -389.11935 -389.11935 1.5952423 1.4410376 1.8428774 1.501812 -389.11935 0 1087000 -389.11935 -389.11935 0.087560779 0.03068464 0.22370561 0.0082920876 -389.11935 0 1087100 -389.11935 -389.11935 0.042370673 0.04790467 -0.032868 0.11207535 -389.11935 0 1087200 -389.11935 -389.11935 0.0011752272 0.0012452319 0.0011561892 0.0011242607 -389.11935 0 1087300 -389.11935 -389.11935 7.7282836e-07 -1.2369727e-05 -6.5752813e-07 1.534574e-05 -389.11935 0 1087400 -389.11935 -389.11935 7.5304975e-09 -9.3005944e-09 1.2644818e-08 1.9247269e-08 -389.11935 0 1087498 -389.11935 -389.11935 2.0138002e-09 7.2851981e-10 9.48842e-10 4.3640389e-09 -389.11935 0 Loop time of 0.556742 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.11687169 -389.119346754 -389.119346754 Force two-norm initial, final = 0.278918 6.10767e-12 Force max component initial, final = 0.200101 5.26001e-12 Final line search alpha, max atom move = 1 5.26001e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46672 | 0.46672 | 0.46672 | 0.0 | 83.83 Neigh | 0.017638 | 0.017638 | 0.017638 | 0.0 | 3.17 Comm | 0.017858 | 0.017858 | 0.017858 | 0.0 | 3.21 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.12 Other | | 0.05372 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087498 -389.025 -389.025 50.168015 -84.135866 -13.978315 248.61823 -389.025 0 1087500 -389.02517 -389.02517 58.570158 152.2741 109.24569 -85.809318 -389.02517 0 1087600 -389.02829 -389.02829 1.4800455 0.83615174 1.2024343 2.4015504 -389.02829 0 1087700 -389.0283 -389.0283 -0.28992381 1.3121976 -1.0581918 -1.1237772 -389.0283 0 1087800 -389.0283 -389.0283 -0.6943913 -0.78111132 -0.48357093 -0.81849166 -389.0283 0 1087900 -389.0283 -389.0283 0.077981899 0.034290749 0.29477029 -0.095115344 -389.0283 0 1088000 -389.0283 -389.0283 0.0023134173 0.0029013648 0.0020298776 0.0020090096 -389.0283 0 1088100 -389.0283 -389.0283 2.1411911e-06 4.1352075e-07 1.4315826e-06 4.5784699e-06 -389.0283 0 1088200 -389.0283 -389.0283 -2.8150923e-08 -2.4413562e-08 -2.4811353e-08 -3.5227853e-08 -389.0283 0 1088289 -389.0283 -389.0283 -4.3604397e-09 -9.3723019e-09 -2.6153781e-09 -1.0936391e-09 -389.0283 0 Loop time of 0.616581 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.024998994 -389.028300167 -389.028300167 Force two-norm initial, final = 0.382159 1.24221e-11 Force max component initial, final = 0.299707 1.13023e-11 Final line search alpha, max atom move = 1 1.13023e-11 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50836 | 0.50836 | 0.50836 | 0.0 | 82.45 Neigh | 0.028154 | 0.028154 | 0.028154 | 0.0 | 4.57 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 3.29 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.11 Other | | 0.05896 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088289 -388.92859 -388.92859 76.928676 -86.425327 -33.438072 350.64943 -388.92859 0 1088300 -388.93227 -388.93227 -180.50343 -249.13382 -82.55054 -209.82593 -388.93227 0 1088400 -388.93268 -388.93268 -0.22045739 -0.48330226 -0.83583676 0.65776685 -388.93268 0 1088500 -388.93268 -388.93268 -0.044878372 -0.072747244 -0.046692637 -0.015195237 -388.93268 0 1088600 -388.93268 -388.93268 -0.060762709 0.038095471 -0.097538779 -0.12284482 -388.93268 0 1088700 -388.93268 -388.93268 -0.00047986302 -0.0028760838 0.0032170946 -0.0017805999 -388.93268 0 1088800 -388.93268 -388.93268 -5.553579e-06 -5.8640341e-06 -5.2327974e-06 -5.5639056e-06 -388.93268 0 1088900 -388.93268 -388.93268 -1.7488132e-08 -1.540003e-08 -2.5009544e-08 -1.2054823e-08 -388.93268 0 1088976 -388.93268 -388.93268 -4.5425134e-10 -2.5072045e-09 2.1821591e-09 -1.0377086e-09 -388.93268 0 Loop time of 0.527764 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 = -388.928589493 -388.932681076 -388.932681076 Force two-norm initial, final = 0.492576 4.2699e-12 Force max component initial, final = 0.422764 3.0242e-12 Final line search alpha, max atom move = 1 3.0242e-12 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44162 | 0.44162 | 0.44162 | 0.0 | 83.68 Neigh | 0.018613 | 0.018613 | 0.018613 | 0.0 | 3.53 Comm | 0.016793 | 0.016793 | 0.016793 | 0.0 | 3.18 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.05 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1088976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088976 -388.83525 -388.83525 108.86525 -62.818851 -42.312651 431.72724 -388.83525 0 1089000 -388.83963 -388.83963 9.0901444 18.680148 14.042589 -5.4523038 -388.83963 0 1089100 -388.83998 -388.83998 6.1052229 10.137793 5.3167714 2.8611041 -388.83998 0 1089200 -388.83998 -388.83998 0.54346355 0.35440824 1.4980709 -0.22208843 -388.83998 0 1089300 -388.83998 -388.83998 0.31838882 1.7309641 0.22669759 -1.0024952 -388.83998 0 1089400 -388.83998 -388.83998 -0.31696309 -0.52691715 -0.30084751 -0.12312461 -388.83998 0 1089500 -388.83998 -388.83998 -0.046894027 -0.041857384 -0.04641361 -0.052411087 -388.83998 0 1089600 -388.83998 -388.83998 0.00097409925 -0.0017242315 0.0013948028 0.0032517265 -388.83998 0 1089700 -388.83998 -388.83998 -4.8127161e-06 -9.2092985e-06 -2.1944543e-06 -3.0343956e-06 -388.83998 0 1089800 -388.83998 -388.83998 2.9728388e-07 4.9052123e-07 1.5866992e-06 -1.1853688e-06 -388.83998 0 1089882 -388.83998 -388.83998 -1.0938847e-09 6.6288116e-10 -3.7801157e-09 -1.6441963e-10 -388.83998 0 Loop time of 0.750807 on 1 procs for 906 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 = -388.835254741 -388.8399797 -388.8399797 Force two-norm initial, final = 0.574621 9.91431e-12 Force max component initial, final = 0.520633 4.56019e-12 Final line search alpha, max atom move = 1 4.56019e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61605 | 0.61605 | 0.61605 | 0.0 | 82.05 Neigh | 0.038279 | 0.038279 | 0.038279 | 0.0 | 5.10 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 3.23 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.11 Other | | 0.07121 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 99 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089882 -388.86636 -388.86636 -142.46302 -48.549381 -43.111272 -335.72841 -388.86636 0 1089900 -388.8673 -388.8673 -24.064443 -51.976193 -49.447663 29.230528 -388.8673 0 1090000 -388.86768 -388.86768 13.981595 12.349021 3.4141596 26.181603 -388.86768 0 1090100 -388.86773 -388.86773 0.3846743 3.064089 4.9222815 -6.8323476 -388.86773 0 1090200 -388.86774 -388.86774 -2.4538331 -1.7472356 -1.7186318 -3.8956318 -388.86774 0 1090300 -388.86774 -388.86774 -0.51472313 -0.46938063 -0.67517038 -0.39961839 -388.86774 0 1090400 -388.86774 -388.86774 -0.0020678312 0.015621921 -0.056838824 0.035013409 -388.86774 0 1090500 -388.86774 -388.86774 -2.1157553e-05 8.4194369e-05 -0.00023880942 9.1142396e-05 -388.86774 0 1090600 -388.86774 -388.86774 -3.4315044e-06 -5.4835107e-07 -9.0937145e-06 -6.5244752e-07 -388.86774 0 1090700 -388.86774 -388.86774 -2.3551525e-09 -8.7518818e-09 9.2773244e-09 -7.5909001e-09 -388.86774 0 1090737 -388.86774 -388.86774 -2.7718159e-09 -1.5393038e-08 -8.2819485e-11 7.1604102e-09 -388.86774 0 Loop time of 0.836828 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 = -388.866355486 -388.867741103 -388.867741103 Force two-norm initial, final = 0.421897 2.16759e-11 Force max component initial, final = 0.405007 1.85623e-11 Final line search alpha, max atom move = 1 1.85623e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57688 | 0.57688 | 0.57688 | 0.0 | 68.94 Neigh | 0.16001 | 0.16001 | 0.16001 | 0.0 | 19.12 Comm | 0.031249 | 0.031249 | 0.031249 | 0.0 | 3.73 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.09 Other | | 0.06771 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 354 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090737 -388.77903 -388.77903 174.83376 31.599396 -14.714581 507.61647 -388.77903 0 1090800 -388.78456 -388.78456 11.551588 7.6908802 15.2676 11.696283 -388.78456 0 1090900 -388.78471 -388.78471 2.7675555 3.6246345 4.9824549 -0.30442294 -388.78471 0 1091000 -388.78474 -388.78474 -0.10042696 -1.0711475 0.022644252 0.74722235 -388.78474 0 1091100 -388.78474 -388.78474 0.0072647476 0.082835986 0.048141512 -0.10918326 -388.78474 0 1091200 -388.78474 -388.78474 -0.00029552839 -0.00044165642 0.00036439618 -0.00080932494 -388.78474 0 1091227 -388.78474 -388.78474 2.4132575e-05 8.5756394e-05 -0.00016999707 0.0001566384 -388.78474 0 Loop time of 0.419894 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.779030291 -388.784736476 -388.784736476 Force two-norm initial, final = 0.655837 2.99842e-07 Force max component initial, final = 0.612174 2.05136e-07 Final line search alpha, max atom move = 1 2.05136e-07 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3175 | 0.3175 | 0.3175 | 0.0 | 75.62 Neigh | 0.051552 | 0.051552 | 0.051552 | 0.0 | 12.28 Comm | 0.014484 | 0.014484 | 0.014484 | 0.0 | 3.45 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.11 Other | | 0.03577 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091227 -388.71386 -388.71386 246.70133 193.38404 19.035539 527.6844 -388.71386 0 1091300 -388.71997 -388.71997 -6.1457809 -1.1051034 -10.557384 -6.7748548 -388.71997 0 1091400 -388.72009 -388.72009 -4.1834558 -5.9250004 -2.2526551 -4.3727119 -388.72009 0 1091500 -388.72009 -388.72009 -2.1691696 -2.037142 -1.5066661 -2.9637005 -388.72009 0 1091600 -388.72009 -388.72009 0.00024410685 0.0027774945 -0.020883461 0.018838287 -388.72009 0 1091700 -388.72009 -388.72009 -0.0095185047 0.033216649 -0.052293421 -0.0094787425 -388.72009 0 1091800 -388.72009 -388.72009 -6.837569e-05 -3.4979884e-05 -8.0271675e-05 -8.9875513e-05 -388.72009 0 1091900 -388.72009 -388.72009 -0.00022888794 -1.1122114e-05 -0.00035971331 -0.00031582841 -388.72009 0 1092000 -388.72009 -388.72009 3.3946232e-06 5.634474e-06 1.7145471e-06 2.8348485e-06 -388.72009 0 1092100 -388.72009 -388.72009 1.4151288e-08 3.8725902e-08 -4.5155482e-08 4.8883443e-08 -388.72009 0 1092137 -388.72009 -388.72009 4.0154926e-09 -1.8804479e-09 9.0389712e-11 1.3836536e-08 -388.72009 0 Loop time of 0.735513 on 1 procs for 910 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71385564 -388.720089639 -388.720089639 Force two-norm initial, final = 0.712131 2.2666e-11 Force max component initial, final = 0.636714 1.66949e-11 Final line search alpha, max atom move = 1 1.66949e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58963 | 0.58963 | 0.58963 | 0.0 | 80.17 Neigh | 0.053997 | 0.053997 | 0.053997 | 0.0 | 7.34 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 3.31 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.11 Other | | 0.06656 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092137 -388.66895 -388.66895 240.91143 252.45957 12.725169 457.54956 -388.66895 0 1092200 -388.67441 -388.67441 -17.98747 -17.783897 -20.961482 -15.21703 -388.67441 0 1092300 -388.67449 -388.67449 -8.3936455 -8.2621231 -8.8342011 -8.0846124 -388.67449 0 1092400 -388.67463 -388.67463 3.0995648 3.788627 2.6748222 2.8352451 -388.67463 0 1092500 -388.67465 -388.67465 -0.73008684 -1.0618979 -0.61882082 -0.50954183 -388.67465 0 1092600 -388.67465 -388.67465 0.12998027 0.22446167 0.053017082 0.11246206 -388.67465 0 1092700 -388.67465 -388.67465 0.015274676 0.023697406 -0.0049848034 0.027111426 -388.67465 0 1092800 -388.67465 -388.67465 0.040082535 0.094969786 -0.083598886 0.1088767 -388.67465 0 1092900 -388.67465 -388.67465 -1.514138e-05 -9.4496987e-05 -6.0457672e-05 0.00010953052 -388.67465 0 1093000 -388.67465 -388.67465 -4.953856e-07 -1.0915791e-06 -3.7084521e-06 3.3138744e-06 -388.67465 0 1093100 -388.67465 -388.67465 -1.2481238e-08 5.6838518e-08 -1.7614767e-07 8.1865434e-08 -388.67465 0 1093195 -388.67465 -388.67465 2.9617829e-08 2.7536733e-08 3.1947231e-08 2.9369522e-08 -388.67465 0 Loop time of 0.838785 on 1 procs for 1058 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66894785 -388.674649555 -388.674649555 Force two-norm initial, final = 0.655414 6.23249e-11 Force max component initial, final = 0.552507 3.86187e-11 Final line search alpha, max atom move = 1 3.86187e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6802 | 0.6802 | 0.6802 | 0.0 | 81.09 Neigh | 0.05256 | 0.05256 | 0.05256 | 0.0 | 6.27 Comm | 0.027555 | 0.027555 | 0.027555 | 0.0 | 3.29 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.03 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.12 Other | | 0.07722 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093195 -388.64125 -388.64125 197.77962 251.55357 -19.19767 360.98297 -388.64125 0 1093200 -388.64313 -388.64313 -69.267131 -57.979449 -48.208931 -101.61301 -388.64313 0 1093300 -388.64612 -388.64612 28.1423 44.866915 52.621646 -13.06166 -388.64612 0 1093400 -388.64618 -388.64618 -1.3814007 -1.2823208 -1.3421387 -1.5197427 -388.64618 0 1093500 -388.64618 -388.64618 -0.1209971 -0.12367847 -0.091487149 -0.14782568 -388.64618 0 1093600 -388.64618 -388.64618 0.0078058703 0.015271836 0.032101767 -0.023955992 -388.64618 0 1093616 -388.64618 -388.64618 0.011018361 0.012072671 0.011731739 0.0092506728 -388.64618 0 Loop time of 0.384878 on 1 procs for 421 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.641246509 -388.646178382 -388.646178382 Force two-norm initial, final = 0.549687 2.86615e-05 Force max component initial, final = 0.436292 1.46028e-05 Final line search alpha, max atom move = 1 1.46028e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27779 | 0.27779 | 0.27779 | 0.0 | 72.18 Neigh | 0.060655 | 0.060655 | 0.060655 | 0.0 | 15.76 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 3.58 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.10 Other | | 0.03216 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 148 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 : 1093616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093616 -388.62831 -388.62831 144.60975 248.61822 -43.550668 228.7617 -388.62831 0 1093700 -388.63081 -388.63081 2.0703601 1.6916837 0.67255106 3.8468455 -388.63081 0 1093800 -388.63083 -388.63083 1.637248 3.1535369 2.1127994 -0.35459233 -388.63083 0 1093900 -388.63084 -388.63084 -2.6690518 -3.4777027 -2.991459 -1.5379936 -388.63084 0 1094000 -388.63084 -388.63084 0.28372887 0.41500376 -0.014444951 0.4506278 -388.63084 0 1094100 -388.63084 -388.63084 -0.22570358 -0.25197098 -0.2091544 -0.21598537 -388.63084 0 1094200 -388.63084 -388.63084 2.0272797e-05 0.00064666964 -0.0003743971 -0.00021145415 -388.63084 0 1094300 -388.63084 -388.63084 -1.5155212e-06 8.3557325e-05 -2.9928468e-05 -5.8175421e-05 -388.63084 0 1094400 -388.63084 -388.63084 -2.637611e-07 -2.8770126e-07 -3.479107e-07 -1.5567132e-07 -388.63084 0 1094500 -388.63084 -388.63084 -3.5951282e-09 -5.3628325e-09 -3.59054e-09 -1.8320121e-09 -388.63084 0 1094521 -388.63084 -388.63084 -4.9035352e-10 1.0086109e-09 -3.1955475e-09 7.1587595e-10 -388.63084 0 Loop time of 0.741244 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 = -388.628309855 -388.630836891 -388.630836891 Force two-norm initial, final = 0.42324 4.46872e-12 Force max component initial, final = 0.30077 3.86938e-12 Final line search alpha, max atom move = 1 3.86938e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60395 | 0.60395 | 0.60395 | 0.0 | 81.48 Neigh | 0.042744 | 0.042744 | 0.042744 | 0.0 | 5.77 Comm | 0.02415 | 0.02415 | 0.02415 | 0.0 | 3.26 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.11 Other | | 0.06941 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 103 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 : 1094521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094521 -388.62338 -388.62338 75.920483 177.82253 -37.858102 87.797024 -388.62338 0 1094600 -388.62397 -388.62397 -1.9070191 1.7160663 -1.4837056 -5.9534179 -388.62397 0 1094700 -388.62399 -388.62399 -0.60335088 0.18992811 -1.7040563 -0.29592446 -388.62399 0 1094800 -388.62399 -388.62399 1.3669179 0.72774336 1.9480094 1.425001 -388.62399 0 1094900 -388.62399 -388.62399 0.027730331 0.011359102 0.029761815 0.042070077 -388.62399 0 1095000 -388.62399 -388.62399 9.2033206e-05 0.0025189226 -0.00048611194 -0.001756711 -388.62399 0 1095100 -388.62399 -388.62399 -9.1149532e-07 -9.3698215e-06 8.5954463e-07 5.7757909e-06 -388.62399 0 1095200 -388.62399 -388.62399 6.1201916e-09 -5.8809185e-09 1.1525036e-08 1.2716457e-08 -388.62399 0 1095250 -388.62399 -388.62399 1.8598312e-09 3.5122626e-09 3.1226925e-10 1.7549616e-09 -388.62399 0 Loop time of 0.603016 on 1 procs for 729 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 = -388.623376442 -388.623992468 -388.623992468 Force two-norm initial, final = 0.249737 8.93714e-12 Force max component initial, final = 0.215263 4.25222e-12 Final line search alpha, max atom move = 1 4.25222e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50668 | 0.50668 | 0.50668 | 0.0 | 84.02 Neigh | 0.016755 | 0.016755 | 0.016755 | 0.0 | 2.78 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 3.17 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.02 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.12 Other | | 0.0596 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095250 -388.62445 -388.62445 -17.103146 26.226525 -25.977893 -51.558071 -388.62445 0 1095300 -388.62447 -388.62447 1.7037616 1.7987909 1.5229719 1.7895221 -388.62447 0 1095400 -388.62447 -388.62447 -0.12644554 0.088150521 -0.40819541 -0.059291734 -388.62447 0 1095500 -388.62447 -388.62447 -0.36350444 -0.61302459 -0.063335094 -0.41415363 -388.62447 0 1095600 -388.62447 -388.62447 -0.20194694 0.16788816 -0.32782444 -0.44590454 -388.62447 0 1095700 -388.62447 -388.62447 0.00038419809 0.0013147055 -0.0010455519 0.00088344067 -388.62447 0 1095800 -388.62447 -388.62447 -1.081998e-05 -1.2207546e-05 6.2132018e-06 -2.6465595e-05 -388.62447 0 1095900 -388.62447 -388.62447 1.2667892e-06 -8.9214962e-06 -1.8357309e-06 1.4557595e-05 -388.62447 0 1095914 -388.62447 -388.62447 -1.1403185e-07 -4.6504067e-07 4.5087912e-07 -3.2793398e-07 -388.62447 0 Loop time of 0.523985 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624449419 -388.62447321 -388.62447321 Force two-norm initial, final = 0.077047 3.28911e-09 Force max component initial, final = 0.0624342 6.48633e-10 Final line search alpha, max atom move = 1 6.48633e-10 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4506 | 0.4506 | 0.4506 | 0.0 | 86.00 Neigh | 0.004096 | 0.004096 | 0.004096 | 0.0 | 0.78 Comm | 0.016778 | 0.016778 | 0.016778 | 0.0 | 3.20 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.12 Other | | 0.05171 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 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 : 1095914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095914 -388.63205 -388.63205 -109.0607 -138.21836 -14.061299 -174.90246 -388.63205 0 1096000 -388.63284 -388.63284 3.6162872 5.1042157 11.998538 -6.2538916 -388.63284 0 1096100 -388.63292 -388.63292 -12.333013 -16.071511 -16.671754 -4.255775 -388.63292 0 1096200 -388.63293 -388.63293 0.95928059 -0.68134251 -1.2355003 4.7946845 -388.63293 0 1096300 -388.63293 -388.63293 -2.9357968 -2.959572 -1.8683029 -3.9795153 -388.63293 0 1096400 -388.63293 -388.63293 0.013111022 -0.061494622 0.16526718 -0.064439493 -388.63293 0 1096500 -388.63293 -388.63293 0.0019688227 0.0018592786 0.0021772482 0.0018699412 -388.63293 0 1096600 -388.63293 -388.63293 -6.7431869e-08 2.1374353e-05 -3.5760418e-05 1.418377e-05 -388.63293 0 1096699 -388.63293 -388.63293 -6.4231768e-08 -2.2750428e-09 -8.7562687e-08 -1.0285757e-07 -388.63293 0 Loop time of 0.759482 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 = -388.632054418 -388.632927871 -388.632927871 Force two-norm initial, final = 0.274604 2.23788e-10 Force max component initial, final = 0.211785 1.24549e-10 Final line search alpha, max atom move = 1 1.24549e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53108 | 0.53108 | 0.53108 | 0.0 | 69.93 Neigh | 0.13726 | 0.13726 | 0.13726 | 0.0 | 18.07 Comm | 0.028887 | 0.028887 | 0.028887 | 0.0 | 3.80 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.10 Other | | 0.06135 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15408 ave 15408 max 15408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15408 Ave neighs/atom = 132.828 Neighbor list builds = 306 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096699 -388.64786 -388.64786 -149.86472 -216.79916 0.15671299 -232.95172 -388.64786 0 1096700 -388.6479 -388.6479 58.22045 17.576326 155.37248 1.7125425 -388.6479 0 1096800 -388.64979 -388.64979 -14.489817 17.510034 -6.1390765 -54.840408 -388.64979 0 1096900 -388.64989 -388.64989 -1.8155197 -1.4287659 -2.1539519 -1.8638411 -388.64989 0 1097000 -388.6499 -388.6499 -0.083364714 0.8056426 -1.1545832 0.098846412 -388.6499 0 1097100 -388.6499 -388.6499 -0.048382323 -0.052214685 -0.040328944 -0.052603339 -388.6499 0 1097200 -388.6499 -388.6499 -0.0015525652 -0.003340962 0.0010511113 -0.002367845 -388.6499 0 1097300 -388.6499 -388.6499 -1.6221838e-06 1.4707783e-05 -4.6953552e-06 -1.4878979e-05 -388.6499 0 1097400 -388.6499 -388.6499 -1.7905666e-08 -7.989569e-09 -8.53203e-09 -3.7195398e-08 -388.6499 0 1097500 -388.6499 -388.6499 1.8950777e-09 -1.0137867e-08 2.1228267e-08 -5.4051666e-09 -388.6499 0 1097539 -388.6499 -388.6499 5.0569443e-09 7.6734618e-09 4.0321642e-09 3.4652069e-09 -388.6499 0 Loop time of 0.729643 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.647857813 -388.649895555 -388.649895555 Force two-norm initial, final = 0.394431 1.18344e-11 Force max component initial, final = 0.281961 9.28412e-12 Final line search alpha, max atom move = 1 9.28412e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56016 | 0.56016 | 0.56016 | 0.0 | 76.77 Neigh | 0.078406 | 0.078406 | 0.078406 | 0.0 | 10.75 Comm | 0.026049 | 0.026049 | 0.026049 | 0.0 | 3.57 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.11 Other | | 0.06409 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15417 ave 15417 max 15417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15417 Ave neighs/atom = 132.905 Neighbor list builds = 174 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 : 1097539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097539 -388.67274 -388.67274 -156.54749 -214.132 4.1753285 -259.68581 -388.67274 0 1097600 -388.67575 -388.67575 -6.6297726 -6.2794991 -9.0755541 -4.5342646 -388.67575 0 1097700 -388.6758 -388.6758 -0.13928954 4.0959209 0.83441037 -5.3481999 -388.6758 0 1097800 -388.67581 -388.67581 0.68557358 0.46522462 0.72318069 0.86831543 -388.67581 0 1097900 -388.67581 -388.67581 0.71502244 1.1974837 0.49422335 0.4533603 -388.67581 0 1098000 -388.67581 -388.67581 -0.0469444 -0.046071086 -0.04527639 -0.049485724 -388.67581 0 1098100 -388.67581 -388.67581 -2.8380825e-05 -1.7949954e-05 -4.5167428e-05 -2.2025094e-05 -388.67581 0 1098200 -388.67581 -388.67581 9.074173e-07 4.0427885e-07 3.8524962e-07 1.9327234e-06 -388.67581 0 1098300 -388.67581 -388.67581 -3.319933e-09 -1.3127962e-07 1.2511787e-07 -3.7980519e-09 -388.67581 0 1098400 -388.67581 -388.67581 -1.8578758e-08 -3.9922753e-08 -9.2608154e-09 -6.5527047e-09 -388.67581 0 1098500 -388.67581 -388.67581 1.775556e-09 3.9509773e-09 -5.0866218e-09 6.4623124e-09 -388.67581 0 1098507 -388.67581 -388.67581 -4.3194109e-10 -2.31596e-09 -1.4124926e-09 2.4326294e-09 -388.67581 0 Loop time of 0.778282 on 1 procs for 968 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 = -388.672736623 -388.675811248 -388.675811248 Force two-norm initial, final = 0.422934 4.7905e-12 Force max component initial, final = 0.314145 2.94275e-12 Final line search alpha, max atom move = 1 2.94275e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64729 | 0.64729 | 0.64729 | 0.0 | 83.17 Neigh | 0.03077 | 0.03077 | 0.03077 | 0.0 | 3.95 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 3.31 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.11 Other | | 0.07342 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15409 ave 15409 max 15409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15409 Ave neighs/atom = 132.836 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098507 -388.70847 -388.70847 -181.93482 -203.62302 -17.919204 -324.26222 -388.70847 0 1098600 -388.71259 -388.71259 -0.70647915 -1.211515 -0.82455569 -0.083366797 -388.71259 0 1098700 -388.71261 -388.71261 1.0524969 -0.053787049 2.9641165 0.24716137 -388.71261 0 1098800 -388.71261 -388.71261 0.12984909 0.12898271 0.10246681 0.15809774 -388.71261 0 1098900 -388.71261 -388.71261 0.088172487 0.10185848 0.04166874 0.12099024 -388.71261 0 1099000 -388.71261 -388.71261 -0.002308504 -0.0022944395 -0.0019883224 -0.00264275 -388.71261 0 1099100 -388.71261 -388.71261 -4.8894435e-06 -9.3485793e-07 3.5983251e-05 -4.9716723e-05 -388.71261 0 1099200 -388.71261 -388.71261 5.6520684e-07 2.4166892e-06 -5.60712e-07 -1.6035665e-07 -388.71261 0 1099300 -388.71261 -388.71261 -1.2608247e-08 8.2324208e-08 2.1543613e-08 -1.4169256e-07 -388.71261 0 1099391 -388.71261 -388.71261 -1.5696737e-08 -2.0914506e-08 -1.4039909e-08 -1.2135796e-08 -388.71261 0 Loop time of 0.720505 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.708473159 -388.712609303 -388.712609303 Force two-norm initial, final = 0.482757 3.46827e-11 Force max component initial, final = 0.39202 2.52701e-11 Final line search alpha, max atom move = 1 2.52701e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59599 | 0.59599 | 0.59599 | 0.0 | 82.72 Neigh | 0.030703 | 0.030703 | 0.030703 | 0.0 | 4.26 Comm | 0.024185 | 0.024185 | 0.024185 | 0.0 | 3.36 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00083733 | 0.00083733 | 0.00083733 | 0.0 | 0.12 Other | | 0.06863 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1099391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099391 -388.75995 -388.75995 -247.72373 -216.63481 -38.703228 -487.83314 -388.75995 0 1099400 -388.76386 -388.76386 6.4866802 0.35004963 3.1568375 15.953154 -388.76386 0 1099500 -388.76625 -388.76625 -9.0211526 3.3301723 -15.909456 -14.484174 -388.76625 0 1099600 -388.76628 -388.76628 0.16693961 0.27399001 -0.27341158 0.5002404 -388.76628 0 1099700 -388.76628 -388.76628 0.027102015 0.14427997 -0.15854311 0.095569187 -388.76628 0 1099800 -388.76628 -388.76628 -0.016597104 0.022159551 -0.044827857 -0.027123005 -388.76628 0 1099900 -388.76628 -388.76628 2.0106965e-05 3.3462605e-05 -5.5867242e-06 3.2445016e-05 -388.76628 0 1100000 -388.76628 -388.76628 6.0175737e-08 4.8385657e-06 -3.3359228e-06 -1.3221157e-06 -388.76628 0 1100100 -388.76628 -388.76628 2.6182635e-07 2.2352863e-07 2.5349916e-07 3.0845127e-07 -388.76628 0 1100200 -388.76628 -388.76628 -7.2794815e-10 -5.8298245e-09 1.7717483e-09 1.8742317e-09 -388.76628 0 1100297 -388.76628 -388.76628 2.3055467e-10 -1.4853558e-09 -6.3547307e-10 2.8124929e-09 -388.76628 0 Loop time of 0.712884 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.75995404 -388.766278638 -388.766278638 Force two-norm initial, final = 0.66888 6.07001e-12 Force max component initial, final = 0.589361 3.39789e-12 Final line search alpha, max atom move = 1 3.39789e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58633 | 0.58633 | 0.58633 | 0.0 | 82.25 Neigh | 0.036405 | 0.036405 | 0.036405 | 0.0 | 5.11 Comm | 0.024029 | 0.024029 | 0.024029 | 0.0 | 3.37 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.03 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.11 Other | | 0.06512 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 94 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 : 1100297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100297 -388.83444 -388.83444 -286.65449 -150.85237 -46.851688 -662.2594 -388.83444 0 1100300 -388.83607 -388.83607 824.80001 736.08504 578.12937 1160.1856 -388.83607 0 1100400 -388.8426 -388.8426 6.1062197 33.309544 -4.2303714 -10.760513 -388.8426 0 1100500 -388.84295 -388.84295 0.56842656 0.39642199 0.64249673 0.66636096 -388.84295 0 1100600 -388.84295 -388.84295 0.49361941 1.6592635 -0.032980824 -0.14542441 -388.84295 0 1100700 -388.84295 -388.84295 0.12530363 0.12231349 0.055762477 0.19783491 -388.84295 0 1100800 -388.84295 -388.84295 0.13485849 0.13111204 0.16915619 0.10430726 -388.84295 0 1100900 -388.84295 -388.84295 0.1323837 0.11517019 0.30817533 -0.026194418 -388.84295 0 1101000 -388.84295 -388.84295 0.003264388 0.0030749583 -0.0027021704 0.0094203759 -388.84295 0 1101100 -388.84295 -388.84295 0.00057539386 0.0023231753 -5.3634585e-05 -0.00054335915 -388.84295 0 1101200 -388.84295 -388.84295 1.4500367e-05 3.6054395e-06 2.8385203e-05 1.1510459e-05 -388.84295 0 1101300 -388.84295 -388.84295 -1.169607e-08 1.4552143e-08 -2.6692561e-08 -2.2947792e-08 -388.84295 0 1101400 -388.84295 -388.84295 -1.767528e-08 -2.2181676e-08 -2.5253817e-08 -5.5903481e-09 -388.84295 0 1101495 -388.84295 -388.84295 -6.3176135e-10 -5.0792425e-11 -1.1017509e-09 -7.427407e-10 -388.84295 0 Loop time of 0.980583 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.834435231 -388.842950039 -388.842950039 Force two-norm initial, final = 0.849608 1.81525e-12 Force max component initial, final = 0.799429 1.32871e-12 Final line search alpha, max atom move = 1 1.32871e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78897 | 0.78897 | 0.78897 | 0.0 | 80.46 Neigh | 0.067605 | 0.067605 | 0.067605 | 0.0 | 6.89 Comm | 0.033561 | 0.033561 | 0.033561 | 0.0 | 3.42 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.11 Other | | 0.08917 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 169 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 : 1101495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101495 -388.93153 -388.93153 -242.14227 -26.285857 -9.4237166 -690.71724 -388.93153 0 1101500 -388.93598 -388.93598 159.88214 59.027436 56.237674 364.3813 -388.93598 0 1101600 -388.93895 -388.93895 -4.9380174 17.498512 -11.877294 -20.43527 -388.93895 0 1101700 -388.93905 -388.93905 1.0418804 -1.3374455 0.05274437 4.4103424 -388.93905 0 1101800 -388.93905 -388.93905 0.25208665 0.18148725 0.35773658 0.21703612 -388.93905 0 1101900 -388.93905 -388.93905 -0.10725829 -0.11773172 -0.12151038 -0.082532775 -388.93905 0 1102000 -388.93905 -388.93905 0.00060392692 0.00062819795 -0.016709963 0.017893545 -388.93905 0 1102100 -388.93905 -388.93905 -0.00139384 0.0076560936 -0.0093280185 -0.0025095952 -388.93905 0 1102200 -388.93905 -388.93905 -0.00012102456 0.00330983 0.0045089201 -0.0081818238 -388.93905 0 1102300 -388.93905 -388.93905 -1.1304917e-05 -1.0338311e-05 -1.039545e-05 -1.3180989e-05 -388.93905 0 1102400 -388.93905 -388.93905 -4.9758122e-08 -4.0617018e-08 -4.321333e-08 -6.5444019e-08 -388.93905 0 1102443 -388.93905 -388.93905 -2.6937141e-09 8.514922e-10 -1.0365121e-08 1.4324869e-09 -388.93905 0 Loop time of 0.798867 on 1 procs for 948 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 = -388.931527183 -388.939049716 -388.939049716 Force two-norm initial, final = 0.865373 1.29191e-11 Force max component initial, final = 0.833111 1.24936e-11 Final line search alpha, max atom move = 1 1.24936e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64706 | 0.64706 | 0.64706 | 0.0 | 81.00 Neigh | 0.048522 | 0.048522 | 0.048522 | 0.0 | 6.07 Comm | 0.027263 | 0.027263 | 0.027263 | 0.0 | 3.41 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.03 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.12 Other | | 0.07489 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 120 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102443 -389.03895 -389.03895 -207.3758 26.622882 10.143545 -658.89383 -389.03895 0 1102500 -389.04536 -389.04536 0.69758329 0.70540464 9.439472 -8.0521268 -389.04536 0 1102600 -389.04556 -389.04556 -1.664923 -3.2838787 -0.61892415 -1.0919662 -389.04556 0 1102700 -389.04557 -389.04557 -2.1968704 -2.4569705 -1.2818087 -2.8518322 -389.04557 0 1102800 -389.04557 -389.04557 -1.8649507 -0.47790561 -0.83614308 -4.2808035 -389.04557 0 1102900 -389.04557 -389.04557 0.055293437 0.06711973 0.1453315 -0.046570917 -389.04557 0 1103000 -389.04557 -389.04557 0.0032641614 0.0043139086 0.0028139973 0.0026645784 -389.04557 0 1103100 -389.04557 -389.04557 6.0773767e-05 5.8067359e-05 6.4816238e-05 5.9437705e-05 -389.04557 0 1103200 -389.04557 -389.04557 5.708155e-07 5.2654992e-07 6.2954821e-07 5.5634835e-07 -389.04557 0 1103288 -389.04557 -389.04557 -1.8266035e-09 -1.1344629e-09 -2.021761e-09 -2.3235867e-09 -389.04557 0 Loop time of 0.655006 on 1 procs for 845 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 = -389.038947298 -389.045567673 -389.045567673 Force two-norm initial, final = 0.830431 5.92819e-12 Force max component initial, final = 0.794288 2.8021e-12 Final line search alpha, max atom move = 1 2.8021e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54155 | 0.54155 | 0.54155 | 0.0 | 82.68 Neigh | 0.029154 | 0.029154 | 0.029154 | 0.0 | 4.45 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 3.25 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.11 Other | | 0.06213 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103288 -389.1482 -389.1482 -186.78385 32.811606 4.2673634 -597.43052 -389.1482 0 1103300 -389.15268 -389.15268 -0.60710493 57.184261 -70.348452 11.342876 -389.15268 0 1103400 -389.15364 -389.15364 9.3835457e-05 -1.2765092 1.6111306 -0.33433987 -389.15364 0 1103500 -389.15364 -389.15364 0.21785286 -0.37861833 1.0142821 0.017894802 -389.15364 0 1103600 -389.15364 -389.15364 -0.17860841 -0.2107796 -0.26161985 -0.063425777 -389.15364 0 1103700 -389.15364 -389.15364 0.10334876 0.4550067 -0.14586159 0.00090116043 -389.15364 0 1103800 -389.15364 -389.15364 0.013854494 -0.049488265 -9.863947e-06 0.091061613 -389.15364 0 1103900 -389.15364 -389.15364 -0.063380606 -0.06669283 -0.056407852 -0.067041134 -389.15364 0 1104000 -389.15364 -389.15364 -0.00012199915 0.0022271902 -0.0021266931 -0.00046649461 -389.15364 0 1104081 -389.15364 -389.15364 -9.5724924e-08 -5.1281473e-07 1.1153448e-07 1.1410549e-07 -389.15364 0 Loop time of 0.660917 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.14819714 -389.15363844 -389.15363844 Force two-norm initial, final = 0.757817 1.61596e-08 Force max component initial, final = 0.719915 3.17875e-09 Final line search alpha, max atom move = 0.5 1.58937e-09 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54378 | 0.54378 | 0.54378 | 0.0 | 82.28 Neigh | 0.032988 | 0.032988 | 0.032988 | 0.0 | 4.99 Comm | 0.021154 | 0.021154 | 0.021154 | 0.0 | 3.20 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.03 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.11 Other | | 0.06204 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1104081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104081 -389.25026 -389.25026 -198.34622 -2.9622317 -24.232943 -567.8435 -389.25026 0 1104100 -389.25457 -389.25457 -68.086387 -156.57766 69.799799 -117.4813 -389.25457 0 1104200 -389.25508 -389.25508 -9.4543367 -16.909567 -11.181366 -0.27207753 -389.25508 0 1104300 -389.25513 -389.25513 -7.6671513 -2.6840405 -5.0065912 -15.310822 -389.25513 0 1104400 -389.25513 -389.25513 0.75698749 2.1182375 1.925573 -1.7728481 -389.25513 0 1104500 -389.25513 -389.25513 1.4255706 1.9562536 0.63005701 1.6904013 -389.25513 0 1104600 -389.25513 -389.25513 0.21280746 0.16868433 0.82621614 -0.3564781 -389.25513 0 1104700 -389.25513 -389.25513 0.13726954 0.41343785 0.082953582 -0.084582823 -389.25513 0 1104800 -389.25513 -389.25513 -0.00070887047 0.0013985247 -0.010020552 0.006495416 -389.25513 0 1104900 -389.25513 -389.25513 -0.00045341812 -0.000587679 -0.0010620375 0.0002894621 -389.25513 0 1105000 -389.25513 -389.25513 0.00021193384 0.0002273507 0.00021126298 0.00019718783 -389.25513 0 1105100 -389.25513 -389.25513 -3.6484076e-05 -4.6359245e-05 -4.1879546e-05 -2.1213436e-05 -389.25513 0 1105200 -389.25513 -389.25513 -3.5433211e-08 -7.5873299e-09 -6.3238359e-08 -3.5473945e-08 -389.25513 0 1105293 -389.25513 -389.25513 -1.3813626e-08 -1.1847253e-08 -1.0045293e-08 -1.9548332e-08 -389.25513 0 Loop time of 1.07811 on 1 procs for 1212 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 = -389.25025717 -389.25513339 -389.25513339 Force two-norm initial, final = 0.719538 3.06668e-11 Force max component initial, final = 0.684064 2.35569e-11 Final line search alpha, max atom move = 1 2.35569e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83126 | 0.83126 | 0.83126 | 0.0 | 77.10 Neigh | 0.11395 | 0.11395 | 0.11395 | 0.0 | 10.57 Comm | 0.036803 | 0.036803 | 0.036803 | 0.0 | 3.41 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.11 Other | | 0.09471 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 260 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 : 1105293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105293 -389.34023 -389.34023 -236.83464 -92.526573 -54.614807 -563.36253 -389.34023 0 1105300 -389.34335 -389.34335 6.7040835 35.095658 31.59213 -46.575538 -389.34335 0 1105400 -389.34482 -389.34482 1.1333416 1.8724723 1.6376662 -0.11011362 -389.34482 0 1105500 -389.34484 -389.34484 -0.16487849 -0.87100584 0.61795854 -0.24158817 -389.34484 0 1105600 -389.34484 -389.34484 0.28551144 0.36526667 0.27233562 0.21893203 -389.34484 0 1105700 -389.34484 -389.34484 -8.526873e-05 0.0025378454 0.0057901106 -0.0085837622 -389.34484 0 1105800 -389.34484 -389.34484 0.009537326 0.0096807428 0.0086796317 0.010251603 -389.34484 0 1105900 -389.34484 -389.34484 -5.4386951e-07 5.1285408e-06 -8.3948442e-06 1.6346949e-06 -389.34484 0 1106000 -389.34484 -389.34484 5.0279424e-09 6.0049687e-08 -2.6140491e-08 -1.8825369e-08 -389.34484 0 1106100 -389.34484 -389.34484 4.1322351e-08 2.6636107e-08 5.8528163e-08 3.8802781e-08 -389.34484 0 1106200 -389.34484 -389.34484 -1.0451578e-09 -5.1318522e-10 -1.6893971e-09 -9.3289113e-10 -389.34484 0 1106264 -389.34484 -389.34484 -1.7565201e-10 1.054036e-10 -2.2558954e-11 -6.0980069e-10 -389.34484 0 Loop time of 0.791683 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340225512 -389.344839934 -389.344839934 Force two-norm initial, final = 0.721342 1.05016e-12 Force max component initial, final = 0.678469 7.3459e-13 Final line search alpha, max atom move = 1 7.3459e-13 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64591 | 0.64591 | 0.64591 | 0.0 | 81.59 Neigh | 0.046857 | 0.046857 | 0.046857 | 0.0 | 5.92 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 3.21 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.11 Other | | 0.07241 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 121 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 : 1106264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106264 -389.41471 -389.41471 -237.61732 -143.20392 -58.73774 -510.91031 -389.41471 0 1106300 -389.41823 -389.41823 1.2984271 -35.825057 10.210986 29.509352 -389.41823 0 1106400 -389.4184 -389.4184 0.037748091 -0.017352843 0.13812186 -0.007524743 -389.4184 0 1106500 -389.4184 -389.4184 -0.11110759 -0.39971715 0.085203038 -0.018808647 -389.4184 0 1106600 -389.4184 -389.4184 3.0875543e-05 9.9380743e-05 -0.00011611666 0.00010936255 -389.4184 0 1106700 -389.4184 -389.4184 2.6305365e-07 2.8986929e-07 2.8032082e-07 2.1897085e-07 -389.4184 0 1106800 -389.4184 -389.4184 -1.649358e-09 -1.037601e-09 1.2397269e-10 -4.0344457e-09 -389.4184 0 1106861 -389.4184 -389.4184 4.7146828e-09 -2.1587007e-09 1.8908366e-08 -2.6056175e-09 -389.4184 0 Loop time of 0.474512 on 1 procs for 597 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 = -389.41471472 -389.418400563 -389.418400563 Force two-norm initial, final = 0.66735 2.39853e-11 Force max component initial, final = 0.615087 2.27539e-11 Final line search alpha, max atom move = 1 2.27539e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39165 | 0.39165 | 0.39165 | 0.0 | 82.54 Neigh | 0.023694 | 0.023694 | 0.023694 | 0.0 | 4.99 Comm | 0.015103 | 0.015103 | 0.015103 | 0.0 | 3.18 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.04347 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 61 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 : 1106861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106861 -389.46883 -389.46883 -190.75574 -170.10858 -39.499593 -362.65904 -389.46883 0 1106900 -389.47074 -389.47074 7.6463984 22.04101 -1.7222883 2.6204737 -389.47074 0 1107000 -389.47083 -389.47083 0.45757294 -3.8952296 -1.2591804 6.5271288 -389.47083 0 1107100 -389.47085 -389.47085 -0.0035780672 0.9341146 0.60233706 -1.5471859 -389.47085 0 1107200 -389.47085 -389.47085 1.2913632 1.1750265 1.2293763 1.4696867 -389.47085 0 1107300 -389.47085 -389.47085 0.034915028 0.038212344 0.029036856 0.037495883 -389.47085 0 1107400 -389.47085 -389.47085 1.4282349e-05 -4.3446521e-05 1.367468e-05 7.261889e-05 -389.47085 0 1107500 -389.47085 -389.47085 6.037364e-06 4.8120233e-06 6.9561173e-06 6.3439514e-06 -389.47085 0 1107600 -389.47085 -389.47085 6.8804788e-09 -6.5386022e-09 1.6664331e-08 1.0515708e-08 -389.47085 0 1107700 -389.47085 -389.47085 -3.6869221e-09 -5.4164928e-09 -1.0926419e-09 -4.5516315e-09 -389.47085 0 1107736 -389.47085 -389.47085 8.1206118e-10 1.1833491e-09 1.4980874e-09 -2.4525299e-10 -389.47085 0 Loop time of 0.78865 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.468827885 -389.470848694 -389.470848694 Force two-norm initial, final = 0.502548 2.65601e-12 Force max component initial, final = 0.436457 1.80226e-12 Final line search alpha, max atom move = 1 1.80226e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61848 | 0.61848 | 0.61848 | 0.0 | 78.42 Neigh | 0.07088 | 0.07088 | 0.07088 | 0.0 | 8.99 Comm | 0.02634 | 0.02634 | 0.02634 | 0.0 | 3.34 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.11 Other | | 0.07192 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 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 : 1107736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107736 -389.49844 -389.49844 -95.346018 -160.44177 11.150415 -136.7467 -389.49844 0 1107800 -389.49882 -389.49882 1.3756845 1.3169754 2.8384072 -0.028328988 -389.49882 0 1107900 -389.49882 -389.49882 0.73469151 0.6482516 4.6186913 -3.0628684 -389.49882 0 1108000 -389.49882 -389.49882 0.30148602 0.76908937 0.21732349 -0.081954799 -389.49882 0 1108100 -389.49882 -389.49882 -0.0017247871 0.0019707294 -0.004819323 -0.0023257677 -389.49882 0 1108200 -389.49882 -389.49882 -2.0510488e-05 -2.5495768e-05 -1.372005e-05 -2.2315645e-05 -389.49882 0 1108300 -389.49882 -389.49882 -2.3599068e-08 -2.9055811e-08 -3.5275218e-08 -6.4661771e-09 -389.49882 0 1108400 -389.49882 -389.49882 -4.0292762e-10 -4.603609e-09 -4.4104375e-09 7.8052636e-09 -389.49882 0 1108500 -389.49882 -389.49882 -7.2136819e-09 -6.4178273e-09 -6.3719779e-09 -8.8512404e-09 -389.49882 0 1108507 -389.49882 -389.49882 -8.5675521e-10 2.7982308e-09 -1.3364794e-09 -4.032017e-09 -389.49882 0 Loop time of 0.619865 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.498435617 -389.498822699 -389.498822699 Force two-norm initial, final = 0.261518 8.86515e-12 Force max component initial, final = 0.193038 4.85108e-12 Final line search alpha, max atom move = 1 4.85108e-12 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52949 | 0.52949 | 0.52949 | 0.0 | 85.42 Neigh | 0.009398 | 0.009398 | 0.009398 | 0.0 | 1.52 Comm | 0.019413 | 0.019413 | 0.019413 | 0.0 | 3.13 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.12 Other | | 0.0607 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108507 -389.50256 -389.50256 36.395333 -86.151485 67.887202 127.45028 -389.50256 0 1108600 -389.5027 -389.5027 -0.049910516 -1.4531912 1.7477871 -0.4443275 -389.5027 0 1108700 -389.5027 -389.5027 -0.60043399 -0.75007061 -0.6269813 -0.42425006 -389.5027 0 1108800 -389.5027 -389.5027 -0.24127474 -0.35098828 -0.2920896 -0.080746333 -389.5027 0 1108900 -389.5027 -389.5027 0.047393771 0.037574207 0.052551592 0.052055515 -389.5027 0 1109000 -389.5027 -389.5027 7.9031656e-07 -1.3172908e-08 -8.1337295e-06 1.0517852e-05 -389.5027 0 1109100 -389.5027 -389.5027 -3.301117e-06 -3.1408002e-06 -3.1447215e-06 -3.6178294e-06 -389.5027 0 1109200 -389.5027 -389.5027 5.1214022e-09 5.6455025e-09 -4.6269905e-09 1.4345695e-08 -389.5027 0 1109215 -389.5027 -389.5027 -7.6476632e-10 2.0286262e-10 7.8163729e-10 -3.2787989e-09 -389.5027 0 Loop time of 0.543814 on 1 procs for 708 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.502557095 -389.502703538 -389.502703538 Force two-norm initial, final = 0.204525 7.37882e-12 Force max component initial, final = 0.153324 3.94401e-12 Final line search alpha, max atom move = 1 3.94401e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46416 | 0.46416 | 0.46416 | 0.0 | 85.35 Neigh | 0.010497 | 0.010497 | 0.010497 | 0.0 | 1.93 Comm | 0.016772 | 0.016772 | 0.016772 | 0.0 | 3.08 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.12 Other | | 0.0516 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109215 -389.48509 -389.48509 106.53945 -29.340902 95.272858 253.68638 -389.48509 0 1109300 -389.48578 -389.48578 -2.1214778 -0.48048059 -1.8566666 -4.0272863 -389.48578 0 1109400 -389.48578 -389.48578 -0.5048673 -1.5444435 -1.6543199 1.6841615 -389.48578 0 1109500 -389.48578 -389.48578 -0.014448992 -0.77516757 -0.159447 0.89126759 -389.48578 0 1109600 -389.48578 -389.48578 -0.067901745 -0.12030298 -0.13211784 0.048715586 -389.48578 0 1109700 -389.48578 -389.48578 -0.00016809835 0.0020383651 -0.001636242 -0.00090641817 -389.48578 0 1109800 -389.48578 -389.48578 1.8216206e-05 1.8446431e-05 1.6328544e-05 1.9873643e-05 -389.48578 0 1109900 -389.48578 -389.48578 8.309954e-08 8.4186294e-08 1.1748501e-07 4.7627313e-08 -389.48578 0 1110000 -389.48578 -389.48578 1.0660688e-09 -8.540889e-10 -2.9705043e-09 7.0227997e-09 -389.48578 0 1110011 -389.48578 -389.48578 -1.436239e-09 -5.1401173e-09 -3.7305005e-09 4.5619007e-09 -389.48578 0 Loop time of 0.607294 on 1 procs for 796 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.48509485 -389.485779539 -389.485779539 Force two-norm initial, final = 0.338101 9.87785e-12 Force max component initial, final = 0.305201 6.18565e-12 Final line search alpha, max atom move = 1 6.18565e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51577 | 0.51577 | 0.51577 | 0.0 | 84.93 Neigh | 0.012842 | 0.012842 | 0.012842 | 0.0 | 2.11 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.13 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.03 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.11 Other | | 0.0588 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110011 -389.45083 -389.45083 139.66839 11.641412 104.03041 303.33335 -389.45083 0 1110100 -389.45198 -389.45198 -0.53883891 -0.26796008 -0.76467906 -0.5838776 -389.45198 0 1110200 -389.45198 -389.45198 -0.070321388 -0.25878828 0.0032751039 0.04454901 -389.45198 0 1110300 -389.45198 -389.45198 -0.011172466 -0.011069967 -0.023310544 0.00086311338 -389.45198 0 1110400 -389.45198 -389.45198 1.8908569e-05 -0.0012140469 0.0014114522 -0.00014067963 -389.45198 0 1110500 -389.45198 -389.45198 1.7924775e-05 3.1062339e-05 7.8793705e-06 1.4832615e-05 -389.45198 0 1110600 -389.45198 -389.45198 -1.3816841e-09 -3.8570636e-09 7.9387924e-10 -1.081868e-09 -389.45198 0 1110700 -389.45198 -389.45198 -7.5677857e-09 2.2792379e-09 -8.111776e-09 -1.6870819e-08 -389.45198 0 1110748 -389.45198 -389.45198 4.4746745e-09 7.4468906e-09 3.3233487e-09 2.6537841e-09 -389.45198 0 Loop time of 0.58749 on 1 procs for 737 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.450833636 -389.45198461 -389.45198461 Force two-norm initial, final = 0.403597 1.07523e-11 Force max component initial, final = 0.364974 8.96256e-12 Final line search alpha, max atom move = 1 8.96256e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 84.12 Neigh | 0.018073 | 0.018073 | 0.018073 | 0.0 | 3.08 Comm | 0.018326 | 0.018326 | 0.018326 | 0.0 | 3.12 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.12 Other | | 0.05608 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110748 -389.40421 -389.40421 122.38458 -10.95675 94.798446 283.31204 -389.40421 0 1110800 -389.40547 -389.40547 1.2177844 4.0603461 1.6993095 -2.1063025 -389.40547 0 1110900 -389.40548 -389.40548 0.00070140212 0.03927365 -0.0079682136 -0.02920123 -389.40548 0 1111000 -389.40548 -389.40548 0.045590916 0.055716268 0.041189731 0.03986675 -389.40548 0 1111100 -389.40548 -389.40548 2.1871169e-05 -0.0002842907 1.9823455e-05 0.00033008075 -389.40548 0 1111200 -389.40548 -389.40548 2.4055338e-06 3.7994691e-06 1.3136817e-06 2.1034506e-06 -389.40548 0 1111300 -389.40548 -389.40548 3.3015468e-09 -6.8194979e-09 5.2692111e-09 1.1454927e-08 -389.40548 0 1111363 -389.40548 -389.40548 -9.4864684e-09 -7.9112634e-09 -1.0013127e-08 -1.0535015e-08 -389.40548 0 Loop time of 0.500137 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.404213777 -389.405480539 -389.405480539 Force two-norm initial, final = 0.382645 2.0704e-11 Force max component initial, final = 0.340935 1.26767e-11 Final line search alpha, max atom move = 1 1.26767e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41436 | 0.41436 | 0.41436 | 0.0 | 82.85 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 4.43 Comm | 0.015941 | 0.015941 | 0.015941 | 0.0 | 3.19 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.11 Other | | 0.047 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111363 -389.35076 -389.35076 89.672781 -46.623437 67.585567 248.05621 -389.35076 0 1111400 -389.35186 -389.35186 -0.43252216 7.0876394 -7.2495198 -1.1356861 -389.35186 0 1111500 -389.35188 -389.35188 -0.0068296775 -0.014780217 0.03516456 -0.040873375 -389.35188 0 1111600 -389.35188 -389.35188 -0.0053213918 0.0030758006 -0.0081627888 -0.010877187 -389.35188 0 1111610 -389.35188 -389.35188 0.0046031619 0.0054008366 0.003957091 0.0044515579 -389.35188 0 Loop time of 0.209675 on 1 procs for 247 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35076041 -389.351881086 -389.351881086 Force two-norm initial, final = 0.338124 1.21951e-05 Force max component initial, final = 0.298547 6.50149e-06 Final line search alpha, max atom move = 1 6.50149e-06 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16923 | 0.16923 | 0.16923 | 0.0 | 80.71 Neigh | 0.014034 | 0.014034 | 0.014034 | 0.0 | 6.69 Comm | 0.0068169 | 0.0068169 | 0.0068169 | 0.0 | 3.25 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.11 Other | | 0.01928 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111610 -389.2969 -389.2969 124.64065 37.101184 42.36978 294.45098 -389.2969 0 1111700 -389.29811 -389.29811 6.564366 8.5450429 2.1575659 8.9904893 -389.29811 0 1111800 -389.29813 -389.29813 -0.23048274 -0.87874358 -0.28537922 0.47267459 -389.29813 0 1111900 -389.29813 -389.29813 -0.0049570985 -0.10521947 0.11600898 -0.025660809 -389.29813 0 1112000 -389.29813 -389.29813 -1.8723338e-05 -0.0014477911 0.00070355879 0.00068806228 -389.29813 0 1112100 -389.29813 -389.29813 6.4664289e-07 -1.270543e-05 -1.1801731e-05 2.644709e-05 -389.29813 0 1112200 -389.29813 -389.29813 -8.5844123e-08 -8.7924621e-08 -1.0297613e-07 -6.6631622e-08 -389.29813 0 1112300 -389.29813 -389.29813 -1.0495235e-08 -1.6775462e-08 -1.2275291e-08 -2.4349536e-09 -389.29813 0 1112345 -389.29813 -389.29813 1.7315485e-09 1.2116329e-09 2.6518853e-09 1.3311273e-09 -389.29813 0 Loop time of 0.570231 on 1 procs for 735 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 = -389.296897985 -389.298127979 -389.298127979 Force two-norm initial, final = 0.380938 4.37289e-12 Force max component initial, final = 0.354419 3.1928e-12 Final line search alpha, max atom move = 1 3.1928e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47354 | 0.47354 | 0.47354 | 0.0 | 83.04 Neigh | 0.02566 | 0.02566 | 0.02566 | 0.0 | 4.50 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 3.16 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.13 Other | | 0.05217 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1112345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112345 -389.24966 -389.24966 167.98256 126.13184 35.174053 342.64179 -389.24966 0 1112400 -389.2508 -389.2508 4.4349128 1.8953404 9.395386 2.014012 -389.2508 0 1112500 -389.25084 -389.25084 -0.2198074 -0.83269964 -0.29983493 0.47311238 -389.25084 0 1112600 -389.25084 -389.25084 -0.16617578 -0.7336098 0.17295147 0.062130999 -389.25084 0 1112700 -389.25084 -389.25084 0.083626815 0.010974107 0.29081286 -0.050906518 -389.25084 0 1112800 -389.25084 -389.25084 0.013018215 0.013825177 0.012925677 0.012303792 -389.25084 0 1112900 -389.25084 -389.25084 4.19247e-06 4.4839209e-06 -3.837849e-06 1.1931338e-05 -389.25084 0 1113000 -389.25084 -389.25084 -2.0860039e-08 -1.9380963e-08 -1.9019972e-08 -2.4179181e-08 -389.25084 0 1113053 -389.25084 -389.25084 1.872405e-09 1.8409085e-09 3.051841e-09 7.2446547e-10 -389.25084 0 Loop time of 0.560188 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249655449 -389.250838969 -389.250838969 Force two-norm initial, final = 0.454302 6.89744e-12 Force max component initial, final = 0.412488 3.67542e-12 Final line search alpha, max atom move = 1 3.67542e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46017 | 0.46017 | 0.46017 | 0.0 | 82.15 Neigh | 0.030197 | 0.030197 | 0.030197 | 0.0 | 5.39 Comm | 0.017828 | 0.017828 | 0.017828 | 0.0 | 3.18 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.10 Other | | 0.0513 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1113053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113053 -389.21263 -389.21263 179.43773 162.52209 31.070462 344.72064 -389.21263 0 1113100 -389.21347 -389.21347 -18.266958 -17.639543 -14.000875 -23.160455 -389.21347 0 1113200 -389.2135 -389.2135 -0.66070467 -0.61644739 -1.9253116 0.55964501 -389.2135 0 1113300 -389.2135 -389.2135 -0.0024874535 -0.0041364625 -0.0077969676 0.0044710698 -389.2135 0 1113400 -389.2135 -389.2135 0.015182458 0.013416109 0.015044112 0.017087154 -389.2135 0 1113500 -389.2135 -389.2135 1.9886072e-06 -1.7246268e-06 8.0539614e-06 -3.6351299e-07 -389.2135 0 1113535 -389.2135 -389.2135 8.3212987e-10 9.8715893e-09 -1.0334066e-08 2.9588665e-09 -389.2135 0 Loop time of 0.40716 on 1 procs for 482 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212629113 -389.213500591 -389.213500591 Force two-norm initial, final = 0.466974 2.06305e-10 Force max component initial, final = 0.41508 4.64116e-11 Final line search alpha, max atom move = 1 4.64116e-11 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33345 | 0.33345 | 0.33345 | 0.0 | 81.90 Neigh | 0.021211 | 0.021211 | 0.021211 | 0.0 | 5.21 Comm | 0.013207 | 0.013207 | 0.013207 | 0.0 | 3.24 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.13 Other | | 0.03866 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113535 -389.18595 -389.18595 197.76635 195.03929 30.189897 368.06988 -389.18595 0 1113600 -389.18675 -389.18675 7.0234061 -32.788064 39.135594 14.722688 -389.18675 0 1113700 -389.18677 -389.18677 -0.0082754868 -0.077853031 -0.034798305 0.087824876 -389.18677 0 1113800 -389.18677 -389.18677 0.0080347191 0.0085150061 0.0063078483 0.009281303 -389.18677 0 1113892 -389.18677 -389.18677 2.5129521e-05 2.5148751e-05 2.5292031e-05 2.4947781e-05 -389.18677 0 Loop time of 0.292436 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.185954563 -389.186769553 -389.186769553 Force two-norm initial, final = 0.507216 1.5337e-07 Force max component initial, final = 0.443297 3.20036e-08 Final line search alpha, max atom move = 0.5 1.60018e-08 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23306 | 0.23306 | 0.23306 | 0.0 | 79.70 Neigh | 0.023286 | 0.023286 | 0.023286 | 0.0 | 7.96 Comm | 0.0096896 | 0.0096896 | 0.0096896 | 0.0 | 3.31 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.11 Other | | 0.02601 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 54 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 : 1113892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113892 -389.16835 -389.16835 180.729 139.87794 31.972168 370.33689 -389.16835 0 1113900 -389.16872 -389.16872 139.85528 169.85232 164.49766 85.215868 -389.16872 0 1114000 -389.16906 -389.16906 0.88339499 0.73793578 0.22963981 1.6826094 -389.16906 0 1114100 -389.16906 -389.16906 0.34158313 0.18932107 0.51260378 0.32282454 -389.16906 0 1114200 -389.16906 -389.16906 0.66774826 0.81187655 0.71379968 0.47756855 -389.16906 0 1114300 -389.16906 -389.16906 0.11088923 0.1162249 0.098922965 0.11751981 -389.16906 0 1114400 -389.16906 -389.16906 0.0086921707 0.005299939 0.006746651 0.014029922 -389.16906 0 1114500 -389.16906 -389.16906 -3.9546101e-06 -1.1867644e-05 -1.5158673e-05 1.5162486e-05 -389.16906 0 1114600 -389.16906 -389.16906 -3.4949674e-08 -9.9005526e-07 1.0081853e-06 -1.2297906e-07 -389.16906 0 1114700 -389.16906 -389.16906 -7.7843368e-10 -5.0879926e-10 -1.1954434e-09 -6.3105836e-10 -389.16906 0 1114703 -389.16906 -389.16906 6.9743941e-10 1.2554871e-09 -4.6414476e-11 8.832456e-10 -389.16906 0 Loop time of 0.638422 on 1 procs for 811 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 = -389.168351227 -389.169063884 -389.169063884 Force two-norm initial, final = 0.481247 4.10946e-12 Force max component initial, final = 0.446139 1.51269e-12 Final line search alpha, max atom move = 1 1.51269e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53284 | 0.53284 | 0.53284 | 0.0 | 83.46 Neigh | 0.022279 | 0.022279 | 0.022279 | 0.0 | 3.49 Comm | 0.020621 | 0.020621 | 0.020621 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.12 Other | | 0.06174 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114703 -389.15866 -389.15866 146.16976 39.943675 27.273923 371.29167 -389.15866 0 1114800 -389.15933 -389.15933 0.081044611 4.6192349 -2.3789676 -1.9971335 -389.15933 0 1114900 -389.15933 -389.15933 -0.60332707 -0.40740638 -1.0531646 -0.34941026 -389.15933 0 1115000 -389.15933 -389.15933 -0.043098512 0.035772767 -0.0077530326 -0.15731527 -389.15933 0 1115100 -389.15933 -389.15933 -0.0059394118 0.0073418249 -0.0154775 -0.0096825605 -389.15933 0 1115200 -389.15933 -389.15933 -0.00066306833 0.0018774953 -0.0039034343 3.6733957e-05 -389.15933 0 1115300 -389.15933 -389.15933 -3.637432e-07 8.3770706e-06 -5.1399205e-06 -4.3283797e-06 -389.15933 0 1115400 -389.15933 -389.15933 -5.2484829e-08 -2.5979249e-07 8.4611563e-07 -7.4377763e-07 -389.15933 0 1115489 -389.15933 -389.15933 5.0144002e-09 9.2478557e-09 2.3427054e-08 -1.7631709e-08 -389.15933 0 Loop time of 0.658923 on 1 procs for 786 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 = -389.158663884 -389.159334099 -389.159334099 Force two-norm initial, final = 0.453308 3.86995e-11 Force max component initial, final = 0.447391 2.8238e-11 Final line search alpha, max atom move = 1 2.8238e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54709 | 0.54709 | 0.54709 | 0.0 | 83.03 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 3.68 Comm | 0.022339 | 0.022339 | 0.022339 | 0.0 | 3.39 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.11 Other | | 0.06434 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115489 -389.15753 -389.15753 110.82131 -39.678938 30.731289 341.41157 -389.15753 0 1115500 -389.15788 -389.15788 10.656574 17.730571 13.945739 0.29341296 -389.15788 0 1115600 -389.15809 -389.15809 -1.143877 -0.52835475 -0.99663266 -1.9066437 -389.15809 0 1115700 -389.15809 -389.15809 0.46029308 0.325225 -0.3046128 1.3602671 -389.15809 0 1115800 -389.15809 -389.15809 0.092691496 -0.07278866 0.11792711 0.23293604 -389.15809 0 1115900 -389.15809 -389.15809 0.0043226363 0.0051024294 0.0043456162 0.0035198632 -389.15809 0 1116000 -389.15809 -389.15809 2.4202296e-06 -2.1645628e-05 6.2088889e-05 -3.3182573e-05 -389.15809 0 1116100 -389.15809 -389.15809 1.1074038e-08 3.0894412e-09 -5.1456572e-08 8.1589243e-08 -389.15809 0 1116200 -389.15809 -389.15809 2.5788944e-08 1.8815445e-08 2.2219632e-08 3.6331755e-08 -389.15809 0 1116284 -389.15809 -389.15809 2.033608e-09 4.5643393e-10 6.563416e-09 -9.1902608e-10 -389.15809 0 Loop time of 0.637716 on 1 procs for 795 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.157530804 -389.158094611 -389.158094611 Force two-norm initial, final = 0.417603 9.0501e-12 Force max component initial, final = 0.411464 7.91205e-12 Final line search alpha, max atom move = 1 7.91205e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53116 | 0.53116 | 0.53116 | 0.0 | 83.29 Neigh | 0.023424 | 0.023424 | 0.023424 | 0.0 | 3.67 Comm | 0.021389 | 0.021389 | 0.021389 | 0.0 | 3.35 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.11 Other | | 0.06088 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1116284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116284 -389.1662 -389.1662 92.024727 -61.789512 42.526321 295.33737 -389.1662 0 1116300 -389.16653 -389.16653 -2.7520715 -29.208685 -19.98949 40.94196 -389.16653 0 1116400 -389.16663 -389.16663 0.27554077 1.9648926 -0.25969109 -0.87857918 -389.16663 0 1116500 -389.16663 -389.16663 0.0023256273 0.11724884 -0.22575692 0.11548496 -389.16663 0 1116600 -389.16663 -389.16663 0.00017652235 0.0022756868 0.0011532815 -0.0028994012 -389.16663 0 1116700 -389.16663 -389.16663 -4.6792439e-06 1.2728145e-05 -7.7702877e-06 -1.8995589e-05 -389.16663 0 1116800 -389.16663 -389.16663 2.3923005e-07 1.7735172e-07 2.8771713e-07 2.5262131e-07 -389.16663 0 1116839 -389.16663 -389.16663 1.1914799e-08 2.4132797e-08 1.7308113e-08 -5.696511e-09 -389.16663 0 Loop time of 0.434361 on 1 procs for 555 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.166202364 -389.166633501 -389.166633501 Force two-norm initial, final = 0.369061 4.03956e-11 Force max component initial, final = 0.355989 2.90978e-11 Final line search alpha, max atom move = 1 2.90978e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35383 | 0.35383 | 0.35383 | 0.0 | 81.46 Neigh | 0.025163 | 0.025163 | 0.025163 | 0.0 | 5.79 Comm | 0.01472 | 0.01472 | 0.01472 | 0.0 | 3.39 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.10 Other | | 0.04009 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 62 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 : 1116839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116839 -389.18338 -389.18338 39.11688 -109.91177 49.53207 177.73034 -389.18338 0 1116900 -389.18366 -389.18366 -6.2752487 -14.515437 -3.940468 -0.36984133 -389.18366 0 1117000 -389.18366 -389.18366 0.70892872 1.513075 -0.027076274 0.64078738 -389.18366 0 1117100 -389.18366 -389.18366 0.12140146 0.34867852 0.06030755 -0.044781707 -389.18366 0 1117200 -389.18367 -389.18367 -0.19953979 -0.20409309 -0.12037729 -0.274149 -389.18367 0 1117218 -389.18367 -389.18367 -0.028198276 -0.02684428 -0.025878337 -0.03187221 -389.18367 0 Loop time of 0.298121 on 1 procs for 379 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18338423 -389.183665258 -389.183665258 Force two-norm initial, final = 0.264061 0.000110566 Force max component initial, final = 0.214257 3.8415e-05 Final line search alpha, max atom move = 1 3.8415e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25021 | 0.25021 | 0.25021 | 0.0 | 83.93 Neigh | 0.0090253 | 0.0090253 | 0.0090253 | 0.0 | 3.03 Comm | 0.0099554 | 0.0099554 | 0.0099554 | 0.0 | 3.34 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.12 Other | | 0.02849 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117218 -389.20699 -389.20699 -4.3012092 -119.56237 49.344278 57.314465 -389.20699 0 1117300 -389.2074 -389.2074 0.69558449 0.87118782 1.7544517 -0.53888609 -389.2074 0 1117400 -389.2074 -389.2074 0.011630655 -0.04617518 -0.15141553 0.23248267 -389.2074 0 1117500 -389.2074 -389.2074 -0.010359738 -0.049049349 -0.0072982436 0.02526838 -389.2074 0 1117545 -389.2074 -389.2074 0.0055617752 -0.0022461712 -0.0068910143 0.025822511 -389.2074 0 Loop time of 0.258993 on 1 procs for 327 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206992405 -389.20739711 -389.20739711 Force two-norm initial, final = 0.186427 3.29694e-05 Force max component initial, final = 0.144141 3.11273e-05 Final line search alpha, max atom move = 1 3.11273e-05 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21767 | 0.21767 | 0.21767 | 0.0 | 84.04 Neigh | 0.0073662 | 0.0073662 | 0.0073662 | 0.0 | 2.84 Comm | 0.0086594 | 0.0086594 | 0.0086594 | 0.0 | 3.34 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.12 Other | | 0.02494 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117545 -389.23603 -389.23603 -44.577978 -122.78134 41.010941 -51.963542 -389.23603 0 1117600 -389.2367 -389.2367 -2.6024113 -1.5996644 -2.5464481 -3.6611213 -389.2367 0 1117700 -389.23671 -389.23671 0.012688597 -0.011093727 0.032611025 0.016548493 -389.23671 0 1117800 -389.23671 -389.23671 0.27951882 0.18743035 0.27999946 0.37112666 -389.23671 0 1117900 -389.23671 -389.23671 -0.12065344 -0.13939634 -0.17498596 -0.047578021 -389.23671 0 1118000 -389.23671 -389.23671 0.0016299953 0.0017085473 0.0015704559 0.0016109827 -389.23671 0 1118100 -389.23671 -389.23671 9.8750416e-06 9.088592e-06 9.7566058e-06 1.0779927e-05 -389.23671 0 1118200 -389.23671 -389.23671 3.1435471e-07 3.4860015e-07 3.1129269e-07 2.8317128e-07 -389.23671 0 1118300 -389.23671 -389.23671 -1.0271063e-08 -1.5213962e-08 3.7808106e-11 -1.5637037e-08 -389.23671 0 1118400 -389.23671 -389.23671 -2.5728573e-09 9.0755637e-09 -4.2152009e-09 -1.2578935e-08 -389.23671 0 1118437 -389.23671 -389.23671 -8.9388125e-09 -9.7892996e-09 -9.2689381e-09 -7.7581997e-09 -389.23671 0 Loop time of 0.695408 on 1 procs for 892 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236029043 -389.236706723 -389.236706723 Force two-norm initial, final = 0.191165 1.94258e-11 Force max component initial, final = 0.148018 1.18024e-11 Final line search alpha, max atom move = 1 1.18024e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59437 | 0.59437 | 0.59437 | 0.0 | 85.47 Neigh | 0.0080717 | 0.0080717 | 0.0080717 | 0.0 | 1.16 Comm | 0.022666 | 0.022666 | 0.022666 | 0.0 | 3.26 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.13 Other | | 0.06927 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1118437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118437 -389.26666 -389.26666 -68.459325 -106.70397 17.437263 -116.11127 -389.26666 0 1118500 -389.26742 -389.26742 -6.4619962 -2.6393368 -14.165087 -2.5815651 -389.26742 0 1118600 -389.26742 -389.26742 -1.1357209 -1.2062197 -0.36432595 -1.836617 -389.26742 0 1118700 -389.26743 -389.26743 -1.0476286 -1.120858 -0.87725629 -1.1447715 -389.26743 0 1118800 -389.26743 -389.26743 1.1451635 0.73736343 1.0786384 1.6194885 -389.26743 0 1118900 -389.26743 -389.26743 0.096788162 0.11569183 0.086513067 0.088159588 -389.26743 0 1119000 -389.26743 -389.26743 -0.0066340766 -0.0048512792 -0.0049037777 -0.010147173 -389.26743 0 1119100 -389.26743 -389.26743 -9.8845406e-07 -3.3718852e-05 -1.9686346e-05 5.0439835e-05 -389.26743 0 1119200 -389.26743 -389.26743 3.7394297e-07 -4.8306787e-06 6.2555215e-06 -3.0301387e-07 -389.26743 0 1119300 -389.26743 -389.26743 -3.9217247e-09 -3.4209826e-09 -6.006498e-09 -2.3376934e-09 -389.26743 0 1119380 -389.26743 -389.26743 -5.4378441e-10 1.0820773e-09 -2.225107e-09 -4.883236e-10 -389.26743 0 Loop time of 0.744362 on 1 procs for 943 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 = -389.266661866 -389.267426599 -389.267426599 Force two-norm initial, final = 0.210288 3.29799e-12 Force max component initial, final = 0.139963 2.68143e-12 Final line search alpha, max atom move = 1 2.68143e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63339 | 0.63339 | 0.63339 | 0.0 | 85.09 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 1.70 Comm | 0.024451 | 0.024451 | 0.024451 | 0.0 | 3.28 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.03 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.12 Other | | 0.07281 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119380 -389.29516 -389.29516 -67.588274 -66.001449 -4.8653557 -131.89802 -389.29516 0 1119400 -389.29568 -389.29568 -2.9671209 -3.0089074 -2.5279063 -3.3645491 -389.29568 0 1119500 -389.29573 -389.29573 -1.0856485 1.1754202 -3.4032023 -1.0291633 -389.29573 0 1119600 -389.29573 -389.29573 -2.2780975 -2.6138557 -1.9831884 -2.2372484 -389.29573 0 1119700 -389.29573 -389.29573 -1.9050494 -2.1259401 -1.8430516 -1.7461565 -389.29573 0 1119800 -389.29573 -389.29573 0.077964022 0.58118618 -0.053401729 -0.29389239 -389.29573 0 1119900 -389.29573 -389.29573 0.0097728433 -0.0059442026 0.037954682 -0.0026919491 -389.29573 0 1120000 -389.29573 -389.29573 0.0023233633 0.012973808 0.014460355 -0.020464073 -389.29573 0 1120100 -389.29573 -389.29573 0.027645708 0.020388039 0.01955352 0.042995565 -389.29573 0 1120111 -389.29573 -389.29573 -0.0001281939 -0.00067019343 0.0016320091 -0.0013463974 -389.29573 0 Loop time of 0.56033 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 = -389.295155165 -389.2957324 -389.2957324 Force two-norm initial, final = 0.190374 5.17591e-06 Force max component initial, final = 0.158969 1.96648e-06 Final line search alpha, max atom move = 1 1.96648e-06 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47255 | 0.47255 | 0.47255 | 0.0 | 84.33 Neigh | 0.013978 | 0.013978 | 0.013978 | 0.0 | 2.49 Comm | 0.018075 | 0.018075 | 0.018075 | 0.0 | 3.23 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.12 Other | | 0.05494 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120111 -389.31792 -389.31792 -36.448967 14.493819 -19.56498 -104.27574 -389.31792 0 1120200 -389.31814 -389.31814 -0.77487327 -0.5712129 -0.70483271 -1.0485742 -389.31814 0 1120300 -389.31814 -389.31814 -0.080870615 -0.034834858 -0.0067112186 -0.20106577 -389.31814 0 1120400 -389.31814 -389.31814 -0.35602723 -0.17981002 -0.43685157 -0.45142011 -389.31814 0 1120500 -389.31814 -389.31814 0.0024753275 0.0044777086 -0.012150853 0.015099127 -389.31814 0 1120600 -389.31814 -389.31814 1.77428e-05 9.2530558e-06 7.0400254e-06 3.6935319e-05 -389.31814 0 1120700 -389.31814 -389.31814 2.4079677e-07 -2.3198734e-06 7.8828012e-07 2.2539836e-06 -389.31814 0 1120706 -389.31814 -389.31814 -6.7249715e-08 6.5286527e-07 -3.6217513e-06 2.7671369e-06 -389.31814 0 Loop time of 0.440915 on 1 procs for 595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317916721 -389.318139895 -389.318139895 Force two-norm initial, final = 0.134135 5.84286e-09 Force max component initial, final = 0.125657 4.3639e-09 Final line search alpha, max atom move = 1 4.3639e-09 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36618 | 0.36618 | 0.36618 | 0.0 | 83.05 Neigh | 0.017912 | 0.017912 | 0.017912 | 0.0 | 4.06 Comm | 0.014351 | 0.014351 | 0.014351 | 0.0 | 3.25 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.12 Other | | 0.04184 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120706 -389.33048 -389.33048 1.5648573 91.191417 -18.602435 -67.894409 -389.33048 0 1120800 -389.33052 -389.33052 -1.6280686 -0.98919144 -2.6827843 -1.2122301 -389.33052 0 1120900 -389.33052 -389.33052 0.14639267 0.14831875 0.35064981 -0.059790556 -389.33052 0 1121000 -389.33052 -389.33052 0.015629563 0.074648144 -0.043238771 0.015479316 -389.33052 0 1121100 -389.33052 -389.33052 -0.0026932019 0.0019360439 -0.0048788273 -0.0051368225 -389.33052 0 1121200 -389.33052 -389.33052 -1.2686623e-06 -2.3816518e-05 1.8066743e-05 1.943788e-06 -389.33052 0 1121300 -389.33052 -389.33052 3.4588296e-10 -1.2292776e-09 7.9722107e-10 1.4697054e-09 -389.33052 0 1121400 -389.33052 -389.33052 3.4187585e-09 1.1748665e-09 2.7152992e-10 8.8098791e-09 -389.33052 0 1121426 -389.33052 -389.33052 1.0770807e-10 1.4715381e-10 1.0214593e-09 -8.454889e-10 -389.33052 0 Loop time of 0.543187 on 1 procs for 720 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330480953 -389.330524506 -389.330524506 Force two-norm initial, final = 0.139018 2.93781e-12 Force max component initial, final = 0.109879 1.23081e-12 Final line search alpha, max atom move = 1 1.23081e-12 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4687 | 0.4687 | 0.4687 | 0.0 | 86.29 Neigh | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.47 Comm | 0.016918 | 0.016918 | 0.016918 | 0.0 | 3.11 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.12 Other | | 0.0542 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121426 -389.32898 -389.32898 32.302353 145.88459 -6.1302636 -42.847264 -389.32898 0 1121500 -389.32906 -389.32906 0.010253335 0.0085392917 0.015327933 0.0068927799 -389.32906 0 1121600 -389.32906 -389.32906 -0.0033708664 -0.0034247435 -0.0026500669 -0.0040377887 -389.32906 0 1121700 -389.32906 -389.32906 -0.00042799484 0.00019926541 -0.00033330264 -0.0011499473 -389.32906 0 1121800 -389.32906 -389.32906 -2.9015957e-07 1.9175416e-05 -3.2864345e-06 -1.675946e-05 -389.32906 0 1121900 -389.32906 -389.32906 2.6201096e-07 1.2591165e-06 3.7329797e-07 -8.4638161e-07 -389.32906 0 1122000 -389.32906 -389.32906 -7.6075161e-09 -7.957369e-09 -3.7184975e-09 -1.1146682e-08 -389.32906 0 1122059 -389.32906 -389.32906 6.3557732e-09 2.1394692e-09 5.8882554e-09 1.1039595e-08 -389.32906 0 Loop time of 0.494017 on 1 procs for 633 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328982999 -389.329064715 -389.329064715 Force two-norm initial, final = 0.185822 2.62844e-11 Force max component initial, final = 0.175778 1.33037e-11 Final line search alpha, max atom move = 1 1.33037e-11 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42284 | 0.42284 | 0.42284 | 0.0 | 85.59 Neigh | 0.0042605 | 0.0042605 | 0.0042605 | 0.0 | 0.86 Comm | 0.015499 | 0.015499 | 0.015499 | 0.0 | 3.14 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.14 Other | | 0.05061 | | | 10.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122059 -389.31015 -389.31015 37.046635 145.36015 2.8170299 -37.037276 -389.31015 0 1122100 -389.31039 -389.31039 1.0730147 0.18415349 0.94049045 2.0944002 -389.31039 0 1122200 -389.31039 -389.31039 -0.0059296869 -0.011253214 0.0026253897 -0.0091612367 -389.31039 0 1122300 -389.31039 -389.31039 -0.00027501662 -0.00072869451 5.3916097e-06 -0.00010174696 -389.31039 0 1122400 -389.31039 -389.31039 -3.0035439e-06 2.4253555e-05 -1.9144021e-05 -1.4120166e-05 -389.31039 0 1122500 -389.31039 -389.31039 -3.6571562e-09 -1.9397543e-08 -5.0617159e-09 1.348779e-08 -389.31039 0 1122539 -389.31039 -389.31039 -3.4549799e-09 2.2419941e-09 -6.2989323e-09 -6.3080015e-09 -389.31039 0 Loop time of 0.352819 on 1 procs for 480 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310148205 -389.31039074 -389.31039074 Force two-norm initial, final = 0.189772 1.37162e-11 Force max component initial, final = 0.175154 7.60206e-12 Final line search alpha, max atom move = 1 7.60206e-12 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3009 | 0.3009 | 0.3009 | 0.0 | 85.29 Neigh | 0.0057383 | 0.0057383 | 0.0057383 | 0.0 | 1.63 Comm | 0.011321 | 0.011321 | 0.011321 | 0.0 | 3.21 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.12 Other | | 0.03434 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122539 -389.27182 -389.27182 48.183957 109.88377 5.5632622 29.104837 -389.27182 0 1122600 -389.27257 -389.27257 0.47972938 -1.8750841 2.2907684 1.0235038 -389.27257 0 1122700 -389.27257 -389.27257 -0.12905334 -0.16404369 -0.13433655 -0.088779777 -389.27257 0 1122800 -389.27257 -389.27257 -5.9832908e-05 0.00081677644 -9.8081428e-06 -0.00098646702 -389.27257 0 1122900 -389.27257 -389.27257 -8.8740373e-09 3.6620712e-07 -4.4955064e-07 5.6721414e-08 -389.27257 0 1123000 -389.27257 -389.27257 1.334527e-08 -8.701765e-08 2.1377888e-08 1.0567557e-07 -389.27257 0 1123100 -389.27257 -389.27257 1.2981771e-09 1.1915775e-08 -4.7758429e-09 -3.2454007e-09 -389.27257 0 1123200 -389.27257 -389.27257 -1.6497358e-09 2.1163776e-10 -2.0790514e-09 -3.0817936e-09 -389.27257 0 1123271 -389.27257 -389.27257 -1.2170686e-09 -4.606737e-10 -1.6800953e-09 -1.5104367e-09 -389.27257 0 Loop time of 0.562913 on 1 procs for 732 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 = -389.271817953 -389.272568327 -389.272568327 Force two-norm initial, final = 0.172482 2.96152e-12 Force max component initial, final = 0.132414 2.02473e-12 Final line search alpha, max atom move = 1 2.02473e-12 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48148 | 0.48148 | 0.48148 | 0.0 | 85.53 Neigh | 0.0060158 | 0.0060158 | 0.0060158 | 0.0 | 1.07 Comm | 0.017763 | 0.017763 | 0.017763 | 0.0 | 3.16 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.03 Modify | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.12 Other | | 0.0568 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123271 -389.21367 -389.21367 57.655398 53.725061 8.9940858 110.24705 -389.21367 0 1123300 -389.21522 -389.21522 0.91381988 -2.1270072 -11.228635 16.097102 -389.21522 0 1123400 -389.21523 -389.21523 -0.28853627 -1.0140865 0.019763643 0.12871407 -389.21523 0 1123500 -389.21523 -389.21523 0.0024124101 0.01473334 -0.00047523838 -0.0070208717 -389.21523 0 1123600 -389.21523 -389.21523 -0.00062043843 -0.00032376898 -0.00077648818 -0.00076105813 -389.21523 0 1123700 -389.21523 -389.21523 1.2890981e-07 1.8539885e-06 -1.1679176e-06 -2.9934144e-07 -389.21523 0 1123760 -389.21523 -389.21523 1.9184997e-08 3.1814865e-08 3.6635544e-08 -1.0895418e-08 -389.21523 0 Loop time of 0.392654 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.213673788 -389.21522959 -389.21522959 Force two-norm initial, final = 0.212276 6.60089e-11 Force max component initial, final = 0.132863 4.41531e-11 Final line search alpha, max atom move = 1 4.41531e-11 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32484 | 0.32484 | 0.32484 | 0.0 | 82.73 Neigh | 0.015991 | 0.015991 | 0.015991 | 0.0 | 4.07 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 3.26 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03847 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 34 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 : 1123760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123760 -389.13791 -389.13791 39.01706 -43.479357 -5.2490972 165.77963 -389.13791 0 1123800 -389.14011 -389.14011 -11.258632 2.1119081 -6.9032012 -28.984602 -389.14011 0 1123900 -389.14013 -389.14013 1.7235942 2.7124726 0.95283428 1.5054757 -389.14013 0 1124000 -389.14013 -389.14013 -0.049294004 -0.35515605 0.089738248 0.11753579 -389.14013 0 1124100 -389.14013 -389.14013 -0.088793029 -0.26932309 -0.22374087 0.22668486 -389.14013 0 1124199 -389.14013 -389.14013 -0.0020639668 -0.0025177988 -0.0020452179 -0.0016288836 -389.14013 0 Loop time of 0.34934 on 1 procs for 439 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.137912584 -389.140126722 -389.140126722 Force two-norm initial, final = 0.275745 8.13763e-06 Force max component initial, final = 0.199805 3.03524e-06 Final line search alpha, max atom move = 1 3.03524e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28858 | 0.28858 | 0.28858 | 0.0 | 82.61 Neigh | 0.015302 | 0.015302 | 0.015302 | 0.0 | 4.38 Comm | 0.011443 | 0.011443 | 0.011443 | 0.0 | 3.28 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.11 Other | | 0.03354 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124199 -389.04855 -389.04855 34.045631 -105.52191 -26.537815 234.19662 -389.04855 0 1124200 -389.04867 -389.04867 -128.61566 -91.003436 -104.73612 -190.10742 -389.04867 0 1124300 -389.05145 -389.05145 0.022005628 3.2300026 -8.3740425 5.2100568 -389.05145 0 1124400 -389.05146 -389.05146 2.5442677 2.9623666 1.9789479 2.6914884 -389.05146 0 1124500 -389.05146 -389.05146 -0.025328465 -0.1997345 0.087353602 0.036395503 -389.05146 0 1124600 -389.05146 -389.05146 -7.1811455e-05 -0.0016833517 -0.00077315185 0.0022410691 -389.05146 0 1124700 -389.05146 -389.05146 -2.5270032e-05 4.0932232e-06 -2.7111946e-05 -5.2791372e-05 -389.05146 0 1124800 -389.05146 -389.05146 5.6170812e-09 2.7842709e-08 -1.1294636e-08 3.0317096e-10 -389.05146 0 1124900 -389.05146 -389.05146 -6.8265684e-09 -2.3551672e-09 -6.3251131e-09 -1.1799425e-08 -389.05146 0 1125000 -389.05146 -389.05146 1.3747298e-09 1.4474949e-09 8.6436895e-10 1.8123254e-09 -389.05146 0 1125100 -389.05146 -389.05146 9.14843e-10 5.6497557e-11 3.4890089e-09 -8.0097748e-10 -389.05146 0 1125117 -389.05146 -389.05146 -3.1506551e-09 -5.0478714e-09 -2.6967897e-09 -1.7073043e-09 -389.05146 0 Loop time of 0.701636 on 1 procs for 918 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048550134 -389.05146019 -389.05146019 Force two-norm initial, final = 0.373465 7.26142e-12 Force max component initial, final = 0.282285 6.08625e-12 Final line search alpha, max atom move = 1 6.08625e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57734 | 0.57734 | 0.57734 | 0.0 | 82.29 Neigh | 0.034263 | 0.034263 | 0.034263 | 0.0 | 4.88 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 3.28 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.12 Other | | 0.06595 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1125117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125117 -388.95265 -388.95265 58.853872 -116.0923 -44.214759 336.86868 -388.95265 0 1125200 -388.9565 -388.9565 -0.3117509 -1.1727558 -0.15352513 0.39102829 -388.9565 0 1125300 -388.9565 -388.9565 0.32801423 0.2309631 0.68641776 0.066661822 -388.9565 0 1125400 -388.9565 -388.9565 0.14133865 0.17188258 0.15334942 0.098783951 -388.9565 0 1125500 -388.9565 -388.9565 0.0065958502 0.0054882883 0.0089196597 0.0053796027 -388.9565 0 1125597 -388.9565 -388.9565 -6.8840759e-06 7.2784235e-06 1.663087e-05 -4.4561522e-05 -388.9565 0 Loop time of 0.406342 on 1 procs for 480 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 = -388.952650926 -388.956501971 -388.956501971 Force two-norm initial, final = 0.488529 1.75689e-07 Force max component initial, final = 0.406075 5.37048e-08 Final line search alpha, max atom move = 1 5.37048e-08 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32982 | 0.32982 | 0.32982 | 0.0 | 81.17 Neigh | 0.024142 | 0.024142 | 0.024142 | 0.0 | 5.94 Comm | 0.013466 | 0.013466 | 0.013466 | 0.0 | 3.31 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.12 Other | | 0.03837 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1125597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125597 -388.85891 -388.85891 100.14927 -81.809955 -45.491846 427.7496 -388.85891 0 1125600 -388.86004 -388.86004 465.59941 245.32167 230.46169 921.01486 -388.86004 0 1125700 -388.86349 -388.86349 -0.35302697 0.22934822 0.81087235 -2.0993015 -388.86349 0 1125800 -388.86349 -388.86349 0.52787095 0.85942117 -0.7979233 1.522115 -388.86349 0 1125900 -388.8635 -388.8635 0.14538152 -0.03096738 0.52502719 -0.057915234 -388.8635 0 1126000 -388.8635 -388.8635 0.047055533 0.037716638 0.053441688 0.050008272 -388.8635 0 1126051 -388.8635 -388.8635 -0.0013534428 0.0017542059 -0.001813555 -0.0040009792 -388.8635 0 Loop time of 0.376696 on 1 procs for 454 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 = -388.858911649 -388.863495425 -388.863495425 Force two-norm initial, final = 0.576007 7.78036e-06 Force max component initial, final = 0.515712 4.82268e-06 Final line search alpha, max atom move = 1 4.82268e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29888 | 0.29888 | 0.29888 | 0.0 | 79.34 Neigh | 0.030502 | 0.030502 | 0.030502 | 0.0 | 8.10 Comm | 0.012711 | 0.012711 | 0.012711 | 0.0 | 3.37 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.02 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.10 Other | | 0.03414 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126051 -388.89622 -388.89622 -116.68876 -40.902722 15.073162 -324.23672 -388.89622 0 1126100 -388.89741 -388.89741 -5.5331232 -5.3733879 -6.5667917 -4.6591898 -388.89741 0 1126200 -388.89746 -388.89746 -1.6862371 -3.7178143 0.29880641 -1.6397033 -388.89746 0 1126300 -388.89747 -388.89747 -0.69374179 -0.49573451 -0.18503138 -1.4004595 -388.89747 0 1126400 -388.89747 -388.89747 -0.13472907 -0.17159958 -0.51017708 0.27758947 -388.89747 0 1126500 -388.89747 -388.89747 0.0051119852 0.0043327674 0.0064110059 0.0045921824 -388.89747 0 1126600 -388.89747 -388.89747 6.2608601e-06 1.8675376e-06 1.2526662e-05 4.3883805e-06 -388.89747 0 1126700 -388.89747 -388.89747 -4.5196185e-09 -1.3625882e-08 -1.5158484e-08 1.522551e-08 -388.89747 0 1126800 -388.89747 -388.89747 1.6004918e-09 9.195915e-10 8.4070623e-10 3.0411777e-09 -388.89747 0 1126848 -388.89747 -388.89747 2.0611846e-09 6.8951385e-09 -2.955605e-09 2.2440204e-09 -388.89747 0 Loop time of 0.679659 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 = -388.8962182 -388.897465986 -388.897465986 Force two-norm initial, final = 0.404156 1.21061e-11 Force max component initial, final = 0.391029 8.31301e-12 Final line search alpha, max atom move = 1 8.31301e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55603 | 0.55603 | 0.55603 | 0.0 | 81.81 Neigh | 0.035264 | 0.035264 | 0.035264 | 0.0 | 5.19 Comm | 0.022085 | 0.022085 | 0.022085 | 0.0 | 3.25 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.11 Other | | 0.06532 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 83 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126848 -388.80908 -388.80908 185.32553 46.261074 -6.9074036 516.62291 -388.80908 0 1126900 -388.81439 -388.81439 48.013399 57.604558 49.264625 37.171015 -388.81439 0 1127000 -388.81471 -388.81471 -0.58806147 -1.8000796 0.0010546044 0.034840552 -388.81471 0 1127100 -388.81471 -388.81471 -0.0039678605 -0.30960665 0.11113904 0.18656403 -388.81471 0 1127200 -388.81471 -388.81471 2.6610397e-05 -0.00092383936 0.0015882557 -0.00058458513 -388.81471 0 1127300 -388.81471 -388.81471 -1.6988562e-05 7.0324621e-05 -8.7595751e-05 -3.3694555e-05 -388.81471 0 1127400 -388.81471 -388.81471 -3.5042185e-10 8.3578775e-09 -6.8517356e-09 -2.5574074e-09 -388.81471 0 1127500 -388.81471 -388.81471 -7.6146864e-09 -8.8562666e-09 -5.6948929e-09 -8.2928996e-09 -388.81471 0 1127529 -388.81471 -388.81471 1.0270561e-09 1.702252e-09 -2.6437254e-11 1.4053535e-09 -388.81471 0 Loop time of 0.554227 on 1 procs for 681 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 = -388.80907632 -388.814708384 -388.814708384 Force two-norm initial, final = 0.669132 3.08201e-12 Force max component initial, final = 0.622889 2.05351e-12 Final line search alpha, max atom move = 1 2.05351e-12 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43623 | 0.43623 | 0.43623 | 0.0 | 78.71 Neigh | 0.048914 | 0.048914 | 0.048914 | 0.0 | 8.83 Comm | 0.018856 | 0.018856 | 0.018856 | 0.0 | 3.40 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.11 Other | | 0.04948 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 108 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 : 1127529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127529 -388.74361 -388.74361 249.89642 208.74661 11.513521 529.42914 -388.74361 0 1127600 -388.74906 -388.74906 -42.428949 -82.027124 -45.793018 0.53329492 -388.74906 0 1127700 -388.74936 -388.74936 -0.23759402 -0.13022061 -0.381362 -0.20119945 -388.74936 0 1127800 -388.74936 -388.74936 -1.0322791 0.59884492 -0.26726523 -3.4284171 -388.74936 0 1127900 -388.74936 -388.74936 -0.026297251 0.19976985 -0.28117882 0.0025172178 -388.74936 0 1128000 -388.74936 -388.74936 -0.00099634991 -0.0014854965 0.00070849872 -0.002212052 -388.74936 0 1128100 -388.74936 -388.74936 -0.00010522463 -0.00028275497 0.00016788642 -0.00020080534 -388.74936 0 1128200 -388.74936 -388.74936 -0.00022191765 -0.00024641619 -0.00018577464 -0.00023356212 -388.74936 0 1128300 -388.74936 -388.74936 1.1857544e-06 1.3179669e-06 1.4879373e-07 2.0905025e-06 -388.74936 0 1128400 -388.74936 -388.74936 -6.3940732e-09 -3.6373268e-09 -7.134457e-09 -8.4104359e-09 -388.74936 0 1128454 -388.74936 -388.74936 -3.2272623e-09 -2.9310519e-09 -3.2049878e-09 -3.5457471e-09 -388.74936 0 Loop time of 0.748011 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.743610659 -388.749364982 -388.749364982 Force two-norm initial, final = 0.720084 9.35135e-12 Force max component initial, final = 0.638648 4.27703e-12 Final line search alpha, max atom move = 1 4.27703e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59837 | 0.59837 | 0.59837 | 0.0 | 80.00 Neigh | 0.056151 | 0.056151 | 0.056151 | 0.0 | 7.51 Comm | 0.024659 | 0.024659 | 0.024659 | 0.0 | 3.30 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.11 Other | | 0.06787 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 126 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128454 -388.69665 -388.69665 235.48168 258.34343 -5.611193 453.7128 -388.69665 0 1128500 -388.7009 -388.7009 18.615908 17.246438 21.328716 17.272569 -388.7009 0 1128600 -388.7014 -388.7014 -1.6638862 -0.94346863 -1.5936978 -2.4544921 -388.7014 0 1128700 -388.70141 -388.70141 -2.216892 -2.4901166 -2.1778857 -1.9826737 -388.70141 0 1128800 -388.70141 -388.70141 -1.2161499 -0.7298386 -1.5629416 -1.3556694 -388.70141 0 1128900 -388.70141 -388.70141 -0.15810105 -0.17296662 -0.14760161 -0.15373492 -388.70141 0 1129000 -388.70141 -388.70141 -0.0013303459 -0.0038632668 0.0025743477 -0.0027021185 -388.70141 0 1129100 -388.70141 -388.70141 -2.2534345e-06 -5.6486102e-06 6.272589e-07 -1.7389523e-06 -388.70141 0 1129200 -388.70141 -388.70141 1.5949552e-06 -8.1099865e-07 3.7166538e-06 1.8792103e-06 -388.70141 0 1129214 -388.70141 -388.70141 1.3883323e-08 2.0110827e-07 -2.8625884e-07 1.2680053e-07 -388.70141 0 Loop time of 0.634068 on 1 procs for 760 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 = -388.696650126 -388.7014092 -388.7014092 Force two-norm initial, final = 0.654122 5.68251e-10 Force max component initial, final = 0.547686 3.45882e-10 Final line search alpha, max atom move = 1 3.45882e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5043 | 0.5043 | 0.5043 | 0.0 | 79.53 Neigh | 0.049272 | 0.049272 | 0.049272 | 0.0 | 7.77 Comm | 0.021646 | 0.021646 | 0.021646 | 0.0 | 3.41 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.12 Other | | 0.05795 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 118 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1129214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129214 -388.66387 -388.66387 186.48731 225.474 -36.361287 370.34923 -388.66387 0 1129300 -388.66766 -388.66766 -3.389151 -4.0718507 -3.7268869 -2.3687153 -388.66766 0 1129400 -388.6677 -388.6677 -1.2615363 -1.581804 -3.0607421 0.85793723 -388.6677 0 1129500 -388.6677 -388.6677 -1.2801042 -1.9572384 -1.9281557 0.045081554 -388.6677 0 1129600 -388.6677 -388.6677 -0.37745364 -0.41959144 -0.05279116 -0.65997833 -388.6677 0 1129700 -388.6677 -388.6677 -0.15993241 -0.16547046 -0.13851755 -0.17580922 -388.6677 0 1129800 -388.6677 -388.6677 -0.21585799 -0.19218585 -0.394661 -0.06072711 -388.6677 0 1129900 -388.6677 -388.6677 -0.066699678 -0.10923615 0.073071844 -0.16393472 -388.6677 0 1130000 -388.6677 -388.6677 0.00087513855 -0.00050626529 0.00077195455 0.0023597264 -388.6677 0 1130100 -388.6677 -388.6677 0.0010800612 0.00065787878 0.0012539018 0.0013284029 -388.6677 0 1130200 -388.6677 -388.6677 -7.9436027e-07 2.0386195e-05 -2.4582378e-05 1.813102e-06 -388.6677 0 1130300 -388.6677 -388.6677 1.4618865e-08 -2.6134118e-07 4.8094408e-08 2.5710337e-07 -388.6677 0 1130350 -388.6677 -388.6677 -4.1542159e-08 -4.6947594e-08 -4.0770375e-08 -3.6908507e-08 -388.6677 0 Loop time of 0.915016 on 1 procs for 1136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.663874514 -388.667704841 -388.667704841 Force two-norm initial, final = 0.542801 1.39738e-10 Force max component initial, final = 0.447384 5.67453e-11 Final line search alpha, max atom move = 1 5.67453e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75339 | 0.75339 | 0.75339 | 0.0 | 82.34 Neigh | 0.044184 | 0.044184 | 0.044184 | 0.0 | 4.83 Comm | 0.029557 | 0.029557 | 0.029557 | 0.0 | 3.23 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.12 Other | | 0.08659 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 99 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130350 -388.64406 -388.64406 129.77198 189.71351 -54.561034 254.16346 -388.64406 0 1130400 -388.64645 -388.64645 -2.678154 1.1937722 3.784298 -13.012532 -388.64645 0 1130500 -388.64673 -388.64673 -1.5579818 -0.30947987 -1.4029315 -2.961534 -388.64673 0 1130600 -388.64674 -388.64674 -3.5167773 -2.0661423 -3.5063262 -4.9778636 -388.64674 0 1130700 -388.64674 -388.64674 -1.8738324 -2.2557337 -1.1464644 -2.2192991 -388.64674 0 1130800 -388.64675 -388.64675 -1.0604748 -2.4416192 -1.3281089 0.58830382 -388.64675 0 1130900 -388.64675 -388.64675 -0.12354854 -0.080327371 -0.22380915 -0.066509108 -388.64675 0 1131000 -388.64675 -388.64675 -0.059990228 -0.082196457 -0.042565325 -0.055208901 -388.64675 0 1131097 -388.64675 -388.64675 0.030026354 0.031987687 0.028683414 0.029407961 -388.64675 0 Loop time of 0.610392 on 1 procs for 747 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 = -388.644059045 -388.646750214 -388.646750214 Force two-norm initial, final = 0.401066 6.36831e-05 Force max component initial, final = 0.307255 3.86887e-05 Final line search alpha, max atom move = 1 3.86887e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48807 | 0.48807 | 0.48807 | 0.0 | 79.96 Neigh | 0.046071 | 0.046071 | 0.046071 | 0.0 | 7.55 Comm | 0.020223 | 0.020223 | 0.020223 | 0.0 | 3.31 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.11 Other | | 0.05525 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131097 -388.63708 -388.63708 57.210084 130.94253 -47.208572 87.89629 -388.63708 0 1131100 -388.63711 -388.63711 103.57339 127.57141 63.615968 119.53278 -388.63711 0 1131200 -388.63766 -388.63766 1.2214286 -0.658531 19.532189 -15.209372 -388.63766 0 1131300 -388.63767 -388.63767 1.314196 1.3567618 0.99470548 1.5911207 -388.63767 0 1131400 -388.63767 -388.63767 1.0518961 0.59368201 0.79107789 1.7709284 -388.63767 0 1131500 -388.63767 -388.63767 -0.38162434 -0.44068061 -0.31417853 -0.39001388 -388.63767 0 1131600 -388.63767 -388.63767 -0.0010885596 -0.0011649891 -0.0014073956 -0.00069329403 -388.63767 0 1131700 -388.63767 -388.63767 5.3181334e-06 1.3819616e-05 3.5481859e-05 -3.3347075e-05 -388.63767 0 1131800 -388.63767 -388.63767 -2.7363562e-05 -2.3956532e-05 -3.940996e-05 -1.8724196e-05 -388.63767 0 1131900 -388.63767 -388.63767 7.3224458e-09 2.105088e-10 9.2242528e-09 1.2532576e-08 -388.63767 0 1132000 -388.63767 -388.63767 1.5644635e-09 7.4201688e-09 9.5622997e-09 -1.2289078e-08 -388.63767 0 1132059 -388.63767 -388.63767 1.1317503e-09 1.3466019e-09 9.3451731e-10 1.1141316e-09 -388.63767 0 Loop time of 0.765042 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 = -388.637075306 -388.637671134 -388.637671134 Force two-norm initial, final = 0.204903 3.89657e-12 Force max component initial, final = 0.158404 1.62925e-12 Final line search alpha, max atom move = 1 1.62925e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64567 | 0.64567 | 0.64567 | 0.0 | 84.40 Neigh | 0.019011 | 0.019011 | 0.019011 | 0.0 | 2.48 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.17 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.12 Other | | 0.07506 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 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 : 1132059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132059 -388.63942 -388.63942 -22.421282 18.722374 -28.498611 -57.487608 -388.63942 0 1132100 -388.63945 -388.63945 3.6093422 4.2766239 4.42645 2.1249526 -388.63945 0 1132200 -388.63945 -388.63945 -0.01198249 0.039976313 -0.17859669 0.10267291 -388.63945 0 1132300 -388.63945 -388.63945 0.0038962106 0.0078317449 0.0025739077 0.0012829792 -388.63945 0 1132400 -388.63945 -388.63945 -5.018026e-05 4.3929026e-05 -4.3925294e-05 -0.00015054451 -388.63945 0 1132414 -388.63945 -388.63945 -2.2635442e-08 -2.0094188e-06 -1.6747276e-07 2.1089852e-06 -388.63945 0 Loop time of 0.29913 on 1 procs for 355 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.63941567 -388.639449289 -388.639449289 Force two-norm initial, final = 0.0811111 2.85352e-08 Force max component initial, final = 0.0695666 7.23416e-09 Final line search alpha, max atom move = 0.5 3.61708e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25453 | 0.25453 | 0.25453 | 0.0 | 85.09 Neigh | 0.0047505 | 0.0047505 | 0.0047505 | 0.0 | 1.59 Comm | 0.0095975 | 0.0095975 | 0.0095975 | 0.0 | 3.21 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.03 Modify | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.11 Other | | 0.02982 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132414 -388.65158 -388.65158 -90.459346 -98.873758 -7.0873694 -165.41691 -388.65158 0 1132500 -388.65233 -388.65233 -15.481567 -20.440326 -13.809416 -12.194958 -388.65233 0 1132600 -388.65236 -388.65236 -0.10486482 0.26716316 -0.22644052 -0.3553171 -388.65236 0 1132700 -388.65236 -388.65236 -0.00030986567 -0.0011960719 0.00074630303 -0.00047982811 -388.65236 0 1132800 -388.65236 -388.65236 -0.00019676892 -0.00019868786 -0.00020363874 -0.00018798015 -388.65236 0 1132900 -388.65236 -388.65236 -2.3688877e-08 -3.1858168e-08 -1.4890652e-08 -2.4317813e-08 -388.65236 0 1132943 -388.65236 -388.65236 7.8798173e-10 3.6816981e-09 2.2047353e-09 -3.5224882e-09 -388.65236 0 Loop time of 0.451555 on 1 procs for 529 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 = -388.651576023 -388.652359535 -388.652359535 Force two-norm initial, final = 0.238063 7.95183e-12 Force max component initial, final = 0.200158 4.45364e-12 Final line search alpha, max atom move = 1 4.45364e-12 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36671 | 0.36671 | 0.36671 | 0.0 | 81.21 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 5.84 Comm | 0.015291 | 0.015291 | 0.015291 | 0.0 | 3.39 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.11 Other | | 0.0426 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132943 -388.67371 -388.67371 -130.91317 -173.40188 13.818846 -233.15649 -388.67371 0 1133000 -388.67539 -388.67539 -43.182268 -45.596651 -38.286547 -45.663608 -388.67539 0 1133100 -388.67556 -388.67556 7.0473029 8.9170098 15.451243 -3.2263437 -388.67556 0 1133200 -388.67561 -388.67561 2.4550118 7.157162 8.1001123 -7.8922388 -388.67561 0 1133300 -388.67561 -388.67561 -0.10560154 -0.4733625 -1.1854671 1.342025 -388.67561 0 1133400 -388.67561 -388.67561 0.11925396 0.17970829 0.12428049 0.053773111 -388.67561 0 1133500 -388.67561 -388.67561 0.00014537288 0.00087280328 -0.00090556084 0.00046887621 -388.67561 0 1133600 -388.67561 -388.67561 -0.00013486487 -0.00027453899 -9.0850907e-05 -3.9204705e-05 -388.67561 0 1133700 -388.67561 -388.67561 2.5408025e-09 -8.981077e-07 -7.0685881e-08 9.7641599e-07 -388.67561 0 1133800 -388.67561 -388.67561 8.4307821e-09 3.1277879e-08 -3.56679e-09 -2.4187423e-09 -388.67561 0 1133802 -388.67561 -388.67561 1.4688576e-09 -3.2255318e-09 3.7258693e-09 3.9062353e-09 -388.67561 0 Loop time of 0.79668 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.673713867 -388.675613826 -388.675613826 Force two-norm initial, final = 0.362956 1.51997e-11 Force max component initial, final = 0.282024 4.72505e-12 Final line search alpha, max atom move = 1 4.72505e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56223 | 0.56223 | 0.56223 | 0.0 | 70.57 Neigh | 0.13891 | 0.13891 | 0.13891 | 0.0 | 17.44 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 3.82 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.10 Other | | 0.06415 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 328 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133802 -388.70449 -388.70449 -140.51583 -186.16458 21.194139 -256.57704 -388.70449 0 1133900 -388.70679 -388.70679 4.5097406 7.4494965 2.4502507 3.6294745 -388.70679 0 1134000 -388.70682 -388.70682 0.52802011 0.52626889 0.67780656 0.37998487 -388.70682 0 1134100 -388.70682 -388.70682 0.091723628 -0.014296174 0.097549109 0.19191795 -388.70682 0 1134200 -388.70682 -388.70682 0.25015934 0.28155623 0.2860024 0.1829194 -388.70682 0 1134300 -388.70682 -388.70682 -0.040801824 -0.14166658 -0.051442035 0.070703146 -388.70682 0 1134400 -388.70682 -388.70682 0.0046317709 0.0015977498 0.0092902436 0.0030073195 -388.70682 0 1134500 -388.70682 -388.70682 0.017085627 0.014578303 0.019537448 0.017141131 -388.70682 0 1134518 -388.70682 -388.70682 -0.0011902133 0.0035987643 -0.0090293295 0.0018599253 -388.70682 0 Loop time of 0.565727 on 1 procs for 716 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.704494502 -388.70681638 -388.70681638 Force two-norm initial, final = 0.399847 1.32154e-05 Force max component initial, final = 0.31021 1.09103e-05 Final line search alpha, max atom move = 1 1.09103e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46109 | 0.46109 | 0.46109 | 0.0 | 81.50 Neigh | 0.032752 | 0.032752 | 0.032752 | 0.0 | 5.79 Comm | 0.019354 | 0.019354 | 0.019354 | 0.0 | 3.42 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.11 Other | | 0.05176 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 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 : 1134518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134518 -388.74317 -388.74317 -190.17054 -215.1333 0.33815921 -355.71648 -388.74317 0 1134600 -388.74659 -388.74659 -9.9765438 75.092116 -54.820852 -50.200895 -388.74659 0 1134700 -388.74665 -388.74665 0.36016665 -0.42473893 -1.0370283 2.5422672 -388.74665 0 1134800 -388.74665 -388.74665 0.3935265 0.39288131 0.65657945 0.13111876 -388.74665 0 1134900 -388.74665 -388.74665 -0.0076417849 0.047004991 -0.038604331 -0.031326015 -388.74665 0 1135000 -388.74665 -388.74665 -0.00019112886 -0.00016563669 -0.00021574706 -0.00019200283 -388.74665 0 1135100 -388.74665 -388.74665 3.689667e-07 1.5229826e-07 1.1223313e-07 8.4236872e-07 -388.74665 0 1135200 -388.74665 -388.74665 -3.715675e-09 2.6998724e-08 -2.8344605e-09 -3.5311289e-08 -388.74665 0 1135251 -388.74665 -388.74665 3.3988514e-09 2.4384407e-09 4.533195e-09 3.2249184e-09 -388.74665 0 Loop time of 0.603599 on 1 procs for 733 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.743172378 -388.746646414 -388.746646414 Force two-norm initial, final = 0.520937 9.45301e-12 Force max component initial, final = 0.42988 5.47438e-12 Final line search alpha, max atom move = 1 5.47438e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50233 | 0.50233 | 0.50233 | 0.0 | 83.22 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 3.72 Comm | 0.02012 | 0.02012 | 0.02012 | 0.0 | 3.33 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.11 Other | | 0.0579 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15432 ave 15432 max 15432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15432 Ave neighs/atom = 133.034 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 : 1135251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135251 -388.79577 -388.79577 -261.78533 -233.97878 -30.352869 -521.02433 -388.79577 0 1135300 -388.80134 -388.80134 27.636272 23.988233 35.292605 23.627978 -388.80134 0 1135400 -388.80158 -388.80158 -0.63718924 -0.63513903 -6.8905558 5.6141271 -388.80158 0 1135500 -388.80158 -388.80158 0.065864463 0.98048026 1.0412086 -1.8240955 -388.80158 0 1135600 -388.80158 -388.80158 -0.029608622 -0.061913927 -0.0016983538 -0.025213587 -388.80158 0 1135700 -388.80158 -388.80158 0.00038370584 0.00031480763 0.0004394482 0.00039686168 -388.80158 0 1135800 -388.80158 -388.80158 1.3545819e-08 -2.5074037e-07 -1.2121262e-07 4.1259045e-07 -388.80158 0 1135886 -388.80158 -388.80158 3.4673612e-10 3.7039873e-10 8.9836489e-10 -2.2855527e-10 -388.80158 0 Loop time of 0.517035 on 1 procs for 635 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795773856 -388.801583038 -388.801583038 Force two-norm initial, final = 0.712664 4.40073e-12 Force max component initial, final = 0.629302 1.20479e-12 Final line search alpha, max atom move = 1 1.20479e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41826 | 0.41826 | 0.41826 | 0.0 | 80.90 Neigh | 0.032893 | 0.032893 | 0.032893 | 0.0 | 6.36 Comm | 0.017559 | 0.017559 | 0.017559 | 0.0 | 3.40 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.13 Other | | 0.0475 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135886 -388.8699 -388.8699 -291.25601 -159.29398 -44.4853 -669.98874 -388.8699 0 1135900 -388.87525 -388.87525 -3.361795 120.71411 -175.95715 45.157653 -388.87525 0 1136000 -388.87744 -388.87744 -44.413533 -26.911478 -47.688696 -58.640425 -388.87744 0 1136100 -388.87767 -388.87767 -21.462431 -12.057343 -12.410031 -39.91992 -388.87767 0 1136200 -388.87777 -388.87777 -8.7611805 -6.7441809 -6.3948724 -13.144488 -388.87777 0 1136300 -388.87778 -388.87778 -0.8681912 -0.80965841 -0.66480432 -1.1301109 -388.87778 0 1136400 -388.87778 -388.87778 -0.8854415 -0.73511176 -0.77976753 -1.1414452 -388.87778 0 1136500 -388.87778 -388.87778 -0.69147633 -0.81197461 -0.81561044 -0.44684393 -388.87778 0 1136600 -388.87778 -388.87778 -0.15875207 0.0073043977 0.342548 -0.82610861 -388.87778 0 1136700 -388.87778 -388.87778 -0.29949188 -0.25775533 -0.42999609 -0.2107242 -388.87778 0 1136800 -388.87778 -388.87778 -0.0070070054 -0.0064252434 -0.008594157 -0.0060016158 -388.87778 0 1136900 -388.87778 -388.87778 -3.6113227e-05 -3.2376443e-05 -3.9246254e-05 -3.6716984e-05 -388.87778 0 1136960 -388.87778 -388.87778 -7.8407373e-06 -5.153272e-06 -1.326934e-06 -1.7042006e-05 -388.87778 0 Loop time of 1.01864 on 1 procs for 1074 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.869903751 -388.877776365 -388.877776365 Force two-norm initial, final = 0.860342 2.17769e-08 Force max component initial, final = 0.808635 2.05721e-08 Final line search alpha, max atom move = 1 2.05721e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72726 | 0.72726 | 0.72726 | 0.0 | 71.40 Neigh | 0.16874 | 0.16874 | 0.16874 | 0.0 | 16.57 Comm | 0.037866 | 0.037866 | 0.037866 | 0.0 | 3.72 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.10 Other | | 0.08348 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 397 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136960 -388.96498 -388.96498 -244.6597 -32.543669 -12.295743 -689.13968 -388.96498 0 1137000 -388.97181 -388.97181 8.2687046 -36.06455 -12.826292 73.696956 -388.97181 0 1137100 -388.97215 -388.97215 -6.1083051 -7.0154333 -14.882299 3.5728174 -388.97215 0 1137200 -388.97218 -388.97218 3.721903 2.7488769 0.5039748 7.9128574 -388.97218 0 1137300 -388.97219 -388.97219 1.6048788 2.2876479 2.522601 0.0043875252 -388.97219 0 1137400 -388.97219 -388.97219 -0.98676564 -0.35422225 -0.97213254 -1.6339421 -388.97219 0 1137500 -388.97219 -388.97219 -0.29284694 -0.028935088 -0.26571143 -0.58389432 -388.97219 0 1137600 -388.97219 -388.97219 -0.074316548 -0.13001395 -0.091608589 -0.0013271036 -388.97219 0 1137700 -388.97219 -388.97219 -0.0088292875 -0.0082969866 -0.0083885239 -0.009802352 -388.97219 0 1137800 -388.97219 -388.97219 -1.3553064e-05 -6.4179213e-05 4.1655919e-05 -1.8135899e-05 -388.97219 0 1137900 -388.97219 -388.97219 -2.6318325e-06 -4.0729195e-06 -2.4429219e-07 -3.5782859e-06 -388.97219 0 1138000 -388.97219 -388.97219 -5.6189099e-08 -1.9690474e-08 -4.2500397e-08 -1.0637643e-07 -388.97219 0 1138017 -388.97219 -388.97219 1.6146354e-10 -1.9087142e-09 1.7862848e-09 6.0681993e-10 -388.97219 0 Loop time of 0.967934 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.964980106 -388.972189242 -388.972189242 Force two-norm initial, final = 0.864212 5.95674e-12 Force max component initial, final = 0.831145 2.30043e-12 Final line search alpha, max atom move = 1 2.30043e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70502 | 0.70502 | 0.70502 | 0.0 | 72.84 Neigh | 0.14513 | 0.14513 | 0.14513 | 0.0 | 14.99 Comm | 0.036164 | 0.036164 | 0.036164 | 0.0 | 3.74 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.10 Other | | 0.08047 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 338 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138017 -389.06931 -389.06931 -197.57268 36.265153 14.481729 -643.46493 -389.06931 0 1138100 -389.07528 -389.07528 -12.625219 0.49134675 0.39776054 -38.764765 -389.07528 0 1138200 -389.07542 -389.07542 -0.30245793 3.3928602 -1.5201958 -2.7800381 -389.07542 0 1138300 -389.07543 -389.07543 -0.46627396 -0.31708089 -0.46168316 -0.62005783 -389.07543 0 1138400 -389.07543 -389.07543 0.016198047 0.0048764027 0.048034478 -0.0043167383 -389.07543 0 1138500 -389.07543 -389.07543 0.0035262997 -0.024141061 0.035902631 -0.0011826715 -389.07543 0 1138600 -389.07543 -389.07543 -0.00015658615 -0.00017197792 -0.00013504499 -0.00016273554 -389.07543 0 1138700 -389.07543 -389.07543 1.1549192e-06 9.9660179e-07 1.3004192e-06 1.1677365e-06 -389.07543 0 1138766 -389.07543 -389.07543 -1.0762689e-06 -5.9725461e-07 -9.762877e-07 -1.6552643e-06 -389.07543 0 Loop time of 0.657698 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.069305048 -389.075425618 -389.075425618 Force two-norm initial, final = 0.812129 2.43137e-09 Force max component initial, final = 0.775665 1.99611e-09 Final line search alpha, max atom move = 1 1.99611e-09 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50077 | 0.50077 | 0.50077 | 0.0 | 76.14 Neigh | 0.076843 | 0.076843 | 0.076843 | 0.0 | 11.68 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 3.45 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.11 Other | | 0.05657 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 185 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 : 1138766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138766 -389.17286 -389.17286 -170.67116 47.977052 11.3158 -571.30632 -389.17286 0 1138800 -389.17737 -389.17737 -9.9944274 -30.714534 0.85924632 -0.12799419 -389.17737 0 1138900 -389.17763 -389.17763 -5.9789923 -5.6621815 -18.071722 5.7969263 -389.17763 0 1139000 -389.17765 -389.17765 -9.4038804 -8.2769772 -8.2768394 -11.657824 -389.17765 0 1139100 -389.17765 -389.17765 0.12933142 0.71983434 0.77695667 -1.1087967 -389.17765 0 1139200 -389.17765 -389.17765 -0.31573149 -0.69001323 0.58862693 -0.84580815 -389.17765 0 1139300 -389.17765 -389.17765 -0.0022862499 -0.0034752254 -0.0027194926 -0.00066403162 -389.17765 0 1139400 -389.17765 -389.17765 -4.6408391e-05 0.00031623881 -0.00030111043 -0.00015435355 -389.17765 0 1139500 -389.17765 -389.17765 -2.7039805e-05 -4.803487e-05 -1.5173877e-05 -1.7910666e-05 -389.17765 0 1139600 -389.17765 -389.17765 3.9823341e-08 4.5480486e-08 -5.3902848e-09 7.9379823e-08 -389.17765 0 1139609 -389.17765 -389.17765 -9.3940255e-08 -5.4744039e-08 -1.040155e-07 -1.2306122e-07 -389.17765 0 Loop time of 0.800193 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.172855758 -389.177654839 -389.177654839 Force two-norm initial, final = 0.72495 2.05626e-10 Force max component initial, final = 0.688448 1.48349e-10 Final line search alpha, max atom move = 1 1.48349e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59199 | 0.59199 | 0.59199 | 0.0 | 73.98 Neigh | 0.10948 | 0.10948 | 0.10948 | 0.0 | 13.68 Comm | 0.02835 | 0.02835 | 0.02835 | 0.0 | 3.54 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.06937 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 253 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 : 1139609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139609 -389.26698 -389.26698 -192.34215 0.63260045 -24.039694 -553.61936 -389.26698 0 1139700 -389.27133 -389.27133 16.356134 17.962563 16.543918 14.56192 -389.27133 0 1139800 -389.27135 -389.27135 -0.32162871 -0.62444567 -1.0931712 0.75273073 -389.27135 0 1139900 -389.27135 -389.27135 -0.15884448 -1.0830401 0.16476722 0.44173949 -389.27135 0 1140000 -389.27135 -389.27135 0.011434339 -0.012447314 0.058824726 -0.012074394 -389.27135 0 1140100 -389.27135 -389.27135 -0.0013660284 -5.849279e-05 0.0041655575 -0.0082051499 -389.27135 0 1140200 -389.27135 -389.27135 -0.00061066473 -4.780072e-05 -0.00043301314 -0.0013511803 -389.27135 0 1140300 -389.27135 -389.27135 -0.00021490897 -0.00032204537 4.0948479e-05 -0.00036363001 -389.27135 0 1140398 -389.27135 -389.27135 2.3654097e-08 -1.7367017e-07 -4.1611556e-07 6.6074802e-07 -389.27135 0 Loop time of 0.620003 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 = -389.266981913 -389.271350657 -389.271350657 Force two-norm initial, final = 0.698616 4.7847e-09 Force max component initial, final = 0.666967 9.43596e-10 Final line search alpha, max atom move = 1 9.43596e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50716 | 0.50716 | 0.50716 | 0.0 | 81.80 Neigh | 0.036105 | 0.036105 | 0.036105 | 0.0 | 5.82 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 3.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.11 Other | | 0.05572 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 79 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140398 -389.34802 -389.34802 -226.88036 -77.793835 -56.617281 -546.22996 -389.34802 0 1140400 -389.34828 -389.34828 -20.480291 -47.384797 -53.422507 39.36643 -389.34828 0 1140500 -389.35193 -389.35193 8.7213763 4.7386856 18.003174 3.4222689 -389.35193 0 1140600 -389.35204 -389.35204 -2.5417938 -4.3281444 -1.6551268 -1.6421103 -389.35204 0 1140700 -389.35204 -389.35204 0.023947187 0.029912579 -0.00043875375 0.042367737 -389.35204 0 1140800 -389.35205 -389.35205 0.019385824 -0.017802216 0.065660584 0.010299102 -389.35205 0 1140900 -389.35205 -389.35205 1.5989869e-05 -6.7498443e-05 7.7663139e-05 3.7804912e-05 -389.35205 0 1141000 -389.35205 -389.35205 7.112869e-08 -2.1502047e-05 -7.4233622e-06 2.9138795e-05 -389.35205 0 1141100 -389.35205 -389.35205 1.9687435e-07 2.7230755e-07 3.4525393e-07 -2.6938422e-08 -389.35205 0 1141200 -389.35205 -389.35205 2.2822136e-08 5.1457049e-08 1.6403675e-08 6.0568351e-10 -389.35205 0 1141273 -389.35205 -389.35205 3.4548144e-09 2.5480075e-09 5.5386592e-09 2.2777765e-09 -389.35205 0 Loop time of 0.727831 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 = -389.348020374 -389.352045014 -389.352045014 Force two-norm initial, final = 0.694169 8.9379e-12 Force max component initial, final = 0.657883 6.66807e-12 Final line search alpha, max atom move = 1 6.66807e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59774 | 0.59774 | 0.59774 | 0.0 | 82.13 Neigh | 0.037526 | 0.037526 | 0.037526 | 0.0 | 5.16 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 3.20 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.11 Other | | 0.06827 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 92 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1141273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141273 -389.41254 -389.41254 -229.446 -129.16628 -69.615247 -489.55646 -389.41254 0 1141300 -389.41543 -389.41543 0.15818511 -7.8691161 11.906116 -3.5624449 -389.41543 0 1141400 -389.41563 -389.41563 0.50261613 0.085259405 0.43102962 0.99155936 -389.41563 0 1141500 -389.41563 -389.41563 0.25854323 0.71900475 -0.10542024 0.16204516 -389.41563 0 1141600 -389.41563 -389.41563 1.1735379 1.4187896 1.1712585 0.93056564 -389.41563 0 1141700 -389.41563 -389.41563 -0.38861369 0.10509935 -0.57790225 -0.69303816 -389.41563 0 1141800 -389.41563 -389.41563 -0.044907537 -0.064238064 0.015827995 -0.086312542 -389.41563 0 1141900 -389.41563 -389.41563 -0.010306297 -0.012122319 -0.0098386727 -0.0089579003 -389.41563 0 1142000 -389.41563 -389.41563 -0.001691966 -0.0019278387 -0.0015815786 -0.0015664806 -389.41563 0 1142100 -389.41563 -389.41563 2.3790807e-08 2.7049402e-08 2.4513273e-08 1.9809746e-08 -389.41563 0 1142168 -389.41563 -389.41563 1.7787723e-08 1.8015096e-08 1.5593983e-08 1.9754091e-08 -389.41563 0 Loop time of 0.733068 on 1 procs for 895 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.412536143 -389.415633578 -389.415633578 Force two-norm initial, final = 0.635374 3.74314e-11 Force max component initial, final = 0.589432 2.37893e-11 Final line search alpha, max atom move = 1 2.37893e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60076 | 0.60076 | 0.60076 | 0.0 | 81.95 Neigh | 0.039819 | 0.039819 | 0.039819 | 0.0 | 5.43 Comm | 0.02366 | 0.02366 | 0.02366 | 0.0 | 3.23 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.11 Other | | 0.06783 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142168 -389.45606 -389.45606 -189.49573 -163.01524 -65.834122 -339.63784 -389.45606 0 1142200 -389.45752 -389.45752 -21.441807 26.618761 -43.499817 -47.444366 -389.45752 0 1142300 -389.45761 -389.45761 0.91705789 2.8638382 2.1373864 -2.250051 -389.45761 0 1142400 -389.45761 -389.45761 0.4962331 -0.55235142 3.3937257 -1.352675 -389.45761 0 1142500 -389.45761 -389.45761 0.093061642 -0.38153871 1.0755096 -0.41478595 -389.45761 0 1142600 -389.45761 -389.45761 -0.0009349282 0.00034573279 -0.0042684452 0.0011179278 -389.45761 0 1142700 -389.45761 -389.45761 -2.3588478e-05 -0.00010301733 -0.00041455237 0.00044680427 -389.45761 0 1142800 -389.45761 -389.45761 -2.5469588e-05 -0.00015466356 -0.00015137062 0.00022962542 -389.45761 0 1142900 -389.45761 -389.45761 5.6487875e-07 9.5040263e-07 2.4002596e-07 5.0420765e-07 -389.45761 0 1143000 -389.45761 -389.45761 -1.9307374e-09 -2.0793517e-09 -2.6194302e-09 -1.0934303e-09 -389.45761 0 1143050 -389.45761 -389.45761 -5.2811449e-10 1.6275353e-09 -2.5168424e-09 -6.9503631e-10 -389.45761 0 Loop time of 0.709389 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.456056578 -389.457613457 -389.457613457 Force two-norm initial, final = 0.473547 7.39907e-12 Force max component initial, final = 0.408793 3.02825e-12 Final line search alpha, max atom move = 1 3.02825e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5803 | 0.5803 | 0.5803 | 0.0 | 81.80 Neigh | 0.039852 | 0.039852 | 0.039852 | 0.0 | 5.62 Comm | 0.022882 | 0.022882 | 0.022882 | 0.0 | 3.23 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.11 Other | | 0.06541 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1143050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143050 -389.47498 -389.47498 -96.647845 -157.81815 -33.707497 -98.417883 -389.47498 0 1143100 -389.47512 -389.47512 2.8299928 2.8235118 3.8386431 1.8278237 -389.47512 0 1143200 -389.47513 -389.47513 0.0060302924 0.025266115 -0.0027008551 -0.0044743825 -389.47513 0 1143300 -389.47513 -389.47513 -8.7596938e-06 -4.0979293e-05 -1.0784083e-05 2.5484294e-05 -389.47513 0 1143400 -389.47513 -389.47513 -1.6291959e-06 -4.0827032e-06 3.6617691e-06 -4.4666537e-06 -389.47513 0 1143500 -389.47513 -389.47513 1.9683296e-07 3.2323006e-07 1.959244e-08 2.4767638e-07 -389.47513 0 1143577 -389.47513 -389.47513 -5.8009034e-09 -5.4347801e-09 -6.6908606e-09 -5.2770696e-09 -389.47513 0 Loop time of 0.414212 on 1 procs for 527 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 = -389.474982062 -389.475127202 -389.475127202 Force two-norm initial, final = 0.230153 1.78086e-11 Force max component initial, final = 0.189901 8.0496e-12 Final line search alpha, max atom move = 1 8.0496e-12 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34968 | 0.34968 | 0.34968 | 0.0 | 84.42 Neigh | 0.011603 | 0.011603 | 0.011603 | 0.0 | 2.80 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 3.14 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.0393 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1143577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143577 -389.46862 -389.46862 32.293398 -92.706084 31.214183 158.37209 -389.46862 0 1143600 -389.4689 -389.4689 -0.12335434 0.15446096 -0.97552866 0.45100468 -389.4689 0 1143700 -389.46892 -389.46892 0.026629989 0.053281301 -0.055950799 0.082559465 -389.46892 0 1143800 -389.46892 -389.46892 -0.0026301753 -0.03308118 -0.0028865361 0.028077191 -389.46892 0 1143900 -389.46892 -389.46892 -0.089707065 -0.11007944 -0.0950454 -0.063996352 -389.46892 0 1144000 -389.46892 -389.46892 -0.00024861653 0.00028619106 -0.0022096689 0.0011776282 -389.46892 0 1144100 -389.46892 -389.46892 -1.9424205e-07 -1.8878795e-07 -2.03445e-07 -1.9049319e-07 -389.46892 0 1144165 -389.46892 -389.46892 1.765509e-09 -1.3452896e-08 -3.8882909e-10 1.9138252e-08 -389.46892 0 Loop time of 0.484809 on 1 procs for 588 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 = -389.468621248 -389.46892037 -389.46892037 Force two-norm initial, final = 0.229814 3.73746e-11 Force max component initial, final = 0.190544 2.30223e-11 Final line search alpha, max atom move = 1 2.30223e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41056 | 0.41056 | 0.41056 | 0.0 | 84.69 Neigh | 0.010543 | 0.010543 | 0.010543 | 0.0 | 2.17 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 3.13 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.12 Other | | 0.04785 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144165 -389.44186 -389.44186 106.64233 -30.688646 65.26044 285.35519 -389.44186 0 1144200 -389.44278 -389.44278 48.915891 37.545083 57.269284 51.933307 -389.44278 0 1144300 -389.44283 -389.44283 -0.060001311 0.24905828 0.063739164 -0.49280138 -389.44283 0 1144400 -389.44283 -389.44283 0.86148688 0.7935736 0.58044565 1.2104414 -389.44283 0 1144500 -389.44283 -389.44283 0.025221975 0.045957494 0.055724778 -0.026016347 -389.44283 0 1144600 -389.44283 -389.44283 -0.0051932539 -0.0049333231 -0.0054988847 -0.0051475538 -389.44283 0 1144700 -389.44283 -389.44283 -0.00038822014 -0.00034674435 -0.00044890297 -0.00036901311 -389.44283 0 1144800 -389.44283 -389.44283 -2.2823147e-06 -1.9493328e-06 -3.6241767e-06 -1.2734345e-06 -389.44283 0 1144849 -389.44283 -389.44283 -6.6518335e-08 -1.037382e-07 3.5507546e-07 -4.5089226e-07 -389.44283 0 Loop time of 0.542803 on 1 procs for 684 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 = -389.44185968 -389.442833824 -389.442833824 Force two-norm initial, final = 0.36866 7.09239e-10 Force max component initial, final = 0.343336 5.42426e-10 Final line search alpha, max atom move = 1 5.42426e-10 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45781 | 0.45781 | 0.45781 | 0.0 | 84.34 Neigh | 0.013775 | 0.013775 | 0.013775 | 0.0 | 2.54 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 3.18 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.11 Other | | 0.05319 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 34 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144849 -389.39998 -389.39998 137.71386 9.6474919 76.261749 327.23234 -389.39998 0 1144900 -389.40139 -389.40139 3.0637733 -1.2893303 4.2360374 6.2446128 -389.40139 0 1145000 -389.40142 -389.40142 1.8594306 3.6140771 -1.2734353 3.2376502 -389.40142 0 1145100 -389.40143 -389.40143 0.12109171 0.14844598 0.081726052 0.13310309 -389.40143 0 1145200 -389.40143 -389.40143 -0.042193537 0.0077931871 -0.034989834 -0.099383964 -389.40143 0 1145300 -389.40143 -389.40143 -8.4427646e-06 0.00037501986 -0.00021672888 -0.00018361928 -389.40143 0 1145400 -389.40143 -389.40143 5.8101712e-08 -6.5968068e-07 8.5342864e-07 -1.9442823e-08 -389.40143 0 1145500 -389.40143 -389.40143 -9.4443407e-09 -6.2781512e-08 -3.5261935e-08 6.9710425e-08 -389.40143 0 1145548 -389.40143 -389.40143 1.2684698e-08 2.329219e-08 8.5190063e-09 6.242897e-09 -389.40143 0 Loop time of 0.551594 on 1 procs for 699 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.399975521 -389.401426428 -389.401426428 Force two-norm initial, final = 0.42625 3.12692e-11 Force max component initial, final = 0.39377 2.80357e-11 Final line search alpha, max atom move = 1 2.80357e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4614 | 0.4614 | 0.4614 | 0.0 | 83.65 Neigh | 0.020283 | 0.020283 | 0.020283 | 0.0 | 3.68 Comm | 0.017389 | 0.017389 | 0.017389 | 0.0 | 3.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.12 Other | | 0.05173 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1145548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145548 -389.34762 -389.34762 118.72341 -16.83188 66.122452 306.87965 -389.34762 0 1145600 -389.34914 -389.34914 3.7185384 4.0011918 3.3786825 3.7757409 -389.34914 0 1145700 -389.34916 -389.34916 -0.47381252 0.10524521 -0.93085507 -0.59582771 -389.34916 0 1145800 -389.34916 -389.34916 -0.76572997 -1.1382469 -0.34339192 -0.81555107 -389.34916 0 1145900 -389.34916 -389.34916 -0.066917262 0.32374718 -0.5487846 0.024285633 -389.34916 0 1146000 -389.34916 -389.34916 0.0002264216 0.00026844479 0.00028854724 0.00012227276 -389.34916 0 1146100 -389.34916 -389.34916 1.4946027e-07 2.9823651e-07 -1.7282574e-06 1.8784017e-06 -389.34916 0 1146200 -389.34916 -389.34916 1.9224665e-08 1.9240325e-08 1.9143921e-08 1.928975e-08 -389.34916 0 1146274 -389.34916 -389.34916 -1.9863015e-09 -1.7920706e-09 2.9693242e-10 -4.4637663e-09 -389.34916 0 Loop time of 0.577366 on 1 procs for 726 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347619695 -389.349159563 -389.349159563 Force two-norm initial, final = 0.404944 6.5325e-12 Force max component initial, final = 0.369334 5.37158e-12 Final line search alpha, max atom move = 1 5.37158e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49198 | 0.49198 | 0.49198 | 0.0 | 85.21 Neigh | 0.010954 | 0.010954 | 0.010954 | 0.0 | 1.90 Comm | 0.017864 | 0.017864 | 0.017864 | 0.0 | 3.09 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.12 Other | | 0.05575 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146274 -389.29019 -389.29019 102.26019 -27.843266 45.260874 289.36295 -389.29019 0 1146300 -389.29156 -389.29156 -20.514007 -42.68329 -38.24351 19.384781 -389.29156 0 1146400 -389.29162 -389.29162 1.0751414 0.19305485 1.0647539 1.9676154 -389.29162 0 1146500 -389.29162 -389.29162 -0.099216868 -0.17813153 -0.44763967 0.3281206 -389.29162 0 1146600 -389.29162 -389.29162 -0.063746726 -0.027385703 -0.26127844 0.097423963 -389.29162 0 1146700 -389.29162 -389.29162 -0.00051665758 0.0037071445 -0.0016365595 -0.0036205577 -389.29162 0 1146800 -389.29162 -389.29162 -2.180757e-05 -6.7756856e-06 -2.4195497e-05 -3.4451529e-05 -389.29162 0 1146900 -389.29162 -389.29162 -9.8357118e-07 -1.7488875e-06 -8.3156754e-07 -3.7025847e-07 -389.29162 0 1147000 -389.29162 -389.29162 -7.4713151e-09 -7.0212633e-09 -6.825324e-09 -8.5673579e-09 -389.29162 0 1147100 -389.29162 -389.29162 -5.3686156e-09 -9.5990644e-09 -4.9033175e-09 -1.6034648e-09 -389.29162 0 1147191 -389.29162 -389.29162 1.9663013e-09 1.3835339e-09 2.4934946e-09 2.0218755e-09 -389.29162 0 Loop time of 0.712627 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.290189236 -389.291617776 -389.291617776 Force two-norm initial, final = 0.380357 5.43824e-12 Force max component initial, final = 0.348297 3.00183e-12 Final line search alpha, max atom move = 1 3.00183e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60229 | 0.60229 | 0.60229 | 0.0 | 84.52 Neigh | 0.020255 | 0.020255 | 0.020255 | 0.0 | 2.84 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 3.11 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.12 Other | | 0.0669 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 51 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 : 1147191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147191 -389.23448 -389.23448 144.85573 70.056962 22.724371 341.78585 -389.23448 0 1147200 -389.23579 -389.23579 -109.4247 -171.40703 -56.148107 -100.71896 -389.23579 0 1147300 -389.23602 -389.23602 0.27891173 -0.045944457 0.56099443 0.3216852 -389.23602 0 1147400 -389.23602 -389.23602 0.19647491 0.78276942 0.53826593 -0.73161063 -389.23602 0 1147500 -389.23602 -389.23602 0.14843237 0.20477197 0.077793659 0.16273148 -389.23602 0 1147600 -389.23602 -389.23602 0.090701954 0.13208643 0.2670914 -0.12707196 -389.23602 0 1147700 -389.23602 -389.23602 2.5437144e-05 -5.7426662e-06 0.0004027143 -0.0003206602 -389.23602 0 1147800 -389.23602 -389.23602 -5.6407837e-06 2.3513018e-06 -1.2058183e-05 -7.2154697e-06 -389.23602 0 1147868 -389.23602 -389.23602 -5.09753e-07 -2.0160096e-06 2.7318279e-07 2.135678e-07 -389.23602 0 Loop time of 0.536925 on 1 procs for 677 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 = -389.234484236 -389.236019033 -389.236019033 Force two-norm initial, final = 0.441849 3.05218e-09 Force max component initial, final = 0.411446 2.4272e-09 Final line search alpha, max atom move = 1 2.4272e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45287 | 0.45287 | 0.45287 | 0.0 | 84.35 Neigh | 0.015691 | 0.015691 | 0.015691 | 0.0 | 2.92 Comm | 0.016695 | 0.016695 | 0.016695 | 0.0 | 3.11 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.04 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.11 Other | | 0.05088 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147868 -389.18664 -389.18664 166.51757 127.69809 12.222707 359.63192 -389.18664 0 1147900 -389.1878 -389.1878 -21.114461 4.8729771 -53.65091 -14.56545 -389.1878 0 1148000 -389.18788 -389.18788 -0.86434064 1.9100167 -1.8828611 -2.6201775 -389.18788 0 1148100 -389.18788 -389.18788 -0.082226071 -0.11204814 -0.32929181 0.19466174 -389.18788 0 1148200 -389.18788 -389.18788 -0.58849732 -0.82534789 -0.44325981 -0.49688426 -389.18788 0 1148300 -389.18788 -389.18788 0.057785002 0.05666392 0.059696038 0.05699505 -389.18788 0 1148400 -389.18788 -389.18788 -1.4375014e-05 0.00020524517 3.3361779e-05 -0.000281732 -389.18788 0 1148500 -389.18788 -389.18788 -1.3643991e-06 -1.4163889e-06 -1.5000324e-06 -1.176776e-06 -389.18788 0 1148600 -389.18788 -389.18788 -2.1533943e-08 -2.0352658e-08 -2.0640358e-08 -2.3608813e-08 -389.18788 0 1148610 -389.18788 -389.18788 -5.0946981e-08 -3.9800326e-08 -3.4931166e-08 -7.8109451e-08 -389.18788 0 Loop time of 0.592483 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 = -389.186637572 -389.187879095 -389.187879095 Force two-norm initial, final = 0.472134 1.15095e-10 Force max component initial, final = 0.433008 9.40383e-11 Final line search alpha, max atom move = 1 9.40383e-11 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50152 | 0.50152 | 0.50152 | 0.0 | 84.65 Neigh | 0.01447 | 0.01447 | 0.01447 | 0.0 | 2.44 Comm | 0.01862 | 0.01862 | 0.01862 | 0.0 | 3.14 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.11 Other | | 0.05705 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148610 -389.14947 -389.14947 160.14644 129.93016 12.053922 338.45524 -389.14947 0 1148700 -389.15028 -389.15028 1.4719931 1.3933916 2.4507165 0.57187132 -389.15028 0 1148800 -389.15028 -389.15028 -0.039875974 -0.035988571 -0.031447505 -0.052191846 -389.15028 0 1148861 -389.15028 -389.15028 0.0011539943 -0.00022493902 0.012187577 -0.0085006556 -389.15028 0 Loop time of 0.216232 on 1 procs for 251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.149470608 -389.150283477 -389.150283477 Force two-norm initial, final = 0.442976 1.88986e-05 Force max component initial, final = 0.4076 1.46835e-05 Final line search alpha, max atom move = 1 1.46835e-05 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16121 | 0.16121 | 0.16121 | 0.0 | 74.55 Neigh | 0.029325 | 0.029325 | 0.029325 | 0.0 | 13.56 Comm | 0.0075779 | 0.0075779 | 0.0075779 | 0.0 | 3.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.10 Other | | 0.01787 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148861 -389.12376 -389.12376 171.11109 146.97032 22.647573 343.71538 -389.12376 0 1148900 -389.12441 -389.12441 -9.719446 -20.060045 -35.880717 26.782424 -389.12441 0 1149000 -389.12444 -389.12444 0.015991713 0.54546698 -0.043316418 -0.45417542 -389.12444 0 1149100 -389.12444 -389.12444 -0.2423583 -0.55992634 -0.16743619 0.00028761168 -389.12444 0 1149200 -389.12444 -389.12444 -0.24517229 -0.19100704 -0.39874529 -0.14576454 -389.12444 0 1149300 -389.12444 -389.12444 -0.011993742 -0.020893292 -0.0095010786 -0.0055868565 -389.12444 0 1149400 -389.12444 -389.12444 -0.0014382502 -0.0012282091 -0.0017262384 -0.001360303 -389.12444 0 1149500 -389.12444 -389.12444 -5.1019201e-05 -6.688969e-05 -1.7474229e-05 -6.8693683e-05 -389.12444 0 1149600 -389.12444 -389.12444 -1.1572576e-08 -1.3067327e-07 -4.1234357e-08 1.371899e-07 -389.12444 0 1149659 -389.12444 -389.12444 -1.2584498e-08 -1.1869058e-08 -1.2777981e-08 -1.3106455e-08 -389.12444 0 Loop time of 0.636323 on 1 procs for 798 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.123755121 -389.124437318 -389.124437318 Force two-norm initial, final = 0.45478 2.76944e-11 Force max component initial, final = 0.414022 1.57862e-11 Final line search alpha, max atom move = 1 1.57862e-11 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53775 | 0.53775 | 0.53775 | 0.0 | 84.51 Neigh | 0.016424 | 0.016424 | 0.016424 | 0.0 | 2.58 Comm | 0.019836 | 0.019836 | 0.019836 | 0.0 | 3.12 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.13 Other | | 0.06135 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149659 -389.10784 -389.10784 164.89184 112.25015 30.29151 352.13387 -389.10784 0 1149700 -389.10844 -389.10844 4.4271738 3.5869664 -0.41972385 10.114279 -389.10844 0 1149800 -389.10846 -389.10846 2.5341897 4.161081 1.6262911 1.815197 -389.10846 0 1149900 -389.10847 -389.10847 0.80904896 0.75931837 0.0045310378 1.6632975 -389.10847 0 1150000 -389.10847 -389.10847 -0.12222746 1.3977499 -0.68507239 -1.0793599 -389.10847 0 1150100 -389.10847 -389.10847 0.43000273 0.81254787 0.031840849 0.44561947 -389.10847 0 1150200 -389.10847 -389.10847 0.036274469 0.26744256 -0.17877035 0.020151193 -389.10847 0 1150300 -389.10847 -389.10847 -0.090381568 -0.041216691 -0.12950385 -0.10042417 -389.10847 0 1150400 -389.10847 -389.10847 1.81667e-05 0.0074974946 -0.021104893 0.013661899 -389.10847 0 1150500 -389.10847 -389.10847 7.8047763e-05 7.3350792e-05 8.4355189e-05 7.6437308e-05 -389.10847 0 1150559 -389.10847 -389.10847 1.0565234e-06 1.1663414e-06 9.2114252e-07 1.0820861e-06 -389.10847 0 Loop time of 0.728578 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.107841004 -389.108474446 -389.108474446 Force two-norm initial, final = 0.449274 2.323e-09 Force max component initial, final = 0.424255 1.40545e-09 Final line search alpha, max atom move = 1 1.40545e-09 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60472 | 0.60472 | 0.60472 | 0.0 | 83.00 Neigh | 0.028598 | 0.028598 | 0.028598 | 0.0 | 3.93 Comm | 0.02361 | 0.02361 | 0.02361 | 0.0 | 3.24 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.03 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.12 Other | | 0.0706 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 70 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150559 -389.10085 -389.10085 145.89539 44.73659 32.024156 360.92543 -389.10085 0 1150600 -389.10143 -389.10143 13.322665 9.2480035 17.499081 13.22091 -389.10143 0 1150700 -389.10148 -389.10148 4.5183925 3.6671357 3.2451584 6.6428836 -389.10148 0 1150800 -389.10148 -389.10148 0.59812856 0.071128166 0.47690402 1.2463535 -389.10148 0 1150900 -389.10148 -389.10148 0.21863887 0.48168079 0.28711297 -0.11287715 -389.10148 0 1150971 -389.10148 -389.10148 0.031014675 0.037688099 0.027583018 0.027772906 -389.10148 0 Loop time of 0.328846 on 1 procs for 412 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10084659 -389.101483681 -389.101483681 Force two-norm initial, final = 0.44206 6.60567e-05 Force max component initial, final = 0.43494 4.54274e-05 Final line search alpha, max atom move = 1 4.54274e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26354 | 0.26354 | 0.26354 | 0.0 | 80.14 Neigh | 0.023643 | 0.023643 | 0.023643 | 0.0 | 7.19 Comm | 0.011515 | 0.011515 | 0.011515 | 0.0 | 3.50 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.11 Other | | 0.02971 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 60 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150971 -389.10381 -389.10381 125.54104 -2.0310427 42.141577 336.51258 -389.10381 0 1151000 -389.10428 -389.10428 5.2789639 -4.7794692 9.3056279 11.310733 -389.10428 0 1151100 -389.10432 -389.10432 4.4672369 5.122935 6.7403932 1.5383825 -389.10432 0 1151200 -389.10433 -389.10433 2.1840615 2.8009171 3.6805542 0.070713238 -389.10433 0 1151300 -389.10434 -389.10434 0.64198609 0.45511664 -0.54376155 2.0146032 -389.10434 0 1151400 -389.10436 -389.10436 -0.45258985 -0.57139364 -0.30970536 -0.47667055 -389.10436 0 1151500 -389.10436 -389.10436 -0.27908592 -0.34395438 -0.20082466 -0.29247871 -389.10436 0 1151600 -389.10436 -389.10436 -0.19658678 -0.47070046 0.13170638 -0.25076624 -389.10436 0 1151700 -389.10436 -389.10436 -0.017652492 0.1021682 -0.117999 -0.037126674 -389.10436 0 1151792 -389.10436 -389.10436 -0.012094159 -0.00014024573 -0.0088193116 -0.02732292 -389.10436 0 Loop time of 0.699174 on 1 procs for 821 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.103806452 -389.104357763 -389.104357763 Force two-norm initial, final = 0.410478 3.47603e-05 Force max component initial, final = 0.405598 3.29258e-05 Final line search alpha, max atom move = 1 3.29258e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56352 | 0.56352 | 0.56352 | 0.0 | 80.60 Neigh | 0.044692 | 0.044692 | 0.044692 | 0.0 | 6.39 Comm | 0.02411 | 0.02411 | 0.02411 | 0.0 | 3.45 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.11 Other | | 0.06594 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151792 -389.11809 -389.11809 95.001374 -42.509242 60.193611 267.31975 -389.11809 0 1151800 -389.11831 -389.11831 67.437004 76.204485 78.570529 47.535999 -389.11831 0 1151900 -389.11844 -389.11844 0.47561518 0.64807621 0.34193533 0.436834 -389.11844 0 1152000 -389.11844 -389.11844 0.087021383 0.03127696 0.075013012 0.15477418 -389.11844 0 1152100 -389.11844 -389.11844 0.18360813 -0.019782243 0.20955044 0.36105619 -389.11844 0 1152200 -389.11844 -389.11844 -0.019116322 -0.022245191 -0.022245345 -0.012858428 -389.11844 0 1152300 -389.11844 -389.11844 -0.0032564035 -0.0038120355 -0.0028345711 -0.0031226038 -389.11844 0 1152400 -389.11844 -389.11844 -3.0560808e-06 -0.00011820012 2.3669264e-05 8.536261e-05 -389.11844 0 1152500 -389.11844 -389.11844 3.2443659e-06 1.940718e-06 2.3152766e-06 5.4771032e-06 -389.11844 0 1152600 -389.11844 -389.11844 -1.3220387e-08 -8.5330156e-09 -1.4134278e-08 -1.6993868e-08 -389.11844 0 1152700 -389.11844 -389.11844 4.0668111e-09 4.5484002e-09 2.8531064e-09 4.7989268e-09 -389.11844 0 1152721 -389.11844 -389.11844 1.9492707e-09 1.8427785e-09 3.8121494e-09 1.9288424e-10 -389.11844 0 Loop time of 0.70348 on 1 procs for 929 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 = -389.118087595 -389.118438237 -389.118438237 Force two-norm initial, final = 0.336067 5.27647e-12 Force max component initial, final = 0.322256 4.59627e-12 Final line search alpha, max atom move = 1 4.59627e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58773 | 0.58773 | 0.58773 | 0.0 | 83.55 Neigh | 0.025765 | 0.025765 | 0.025765 | 0.0 | 3.66 Comm | 0.023439 | 0.023439 | 0.023439 | 0.0 | 3.33 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.06555 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1152721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152721 -389.14099 -389.14099 38.7825 -106.31523 73.786755 148.87598 -389.14099 0 1152800 -389.14125 -389.14125 0.6464259 -0.098511965 1.0056438 1.0321459 -389.14125 0 1152900 -389.14125 -389.14125 -0.019223394 -0.019123284 -0.011255134 -0.027291764 -389.14125 0 1153000 -389.14125 -389.14125 0.012826908 0.020131826 0.0092857987 0.0090631004 -389.14125 0 1153021 -389.14125 -389.14125 0.00081687877 0.00061923805 -0.0012615832 0.0030929814 -389.14125 0 Loop time of 0.248214 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140985819 -389.141250237 -389.141250237 Force two-norm initial, final = 0.244038 4.11453e-06 Force max component initial, final = 0.179494 3.72853e-06 Final line search alpha, max atom move = 1 3.72853e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20055 | 0.20055 | 0.20055 | 0.0 | 80.80 Neigh | 0.015514 | 0.015514 | 0.015514 | 0.0 | 6.25 Comm | 0.008543 | 0.008543 | 0.008543 | 0.0 | 3.44 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.12 Other | | 0.02325 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153021 -389.17016 -389.17016 -2.6160072 -122.95301 76.512022 38.592969 -389.17016 0 1153100 -389.17061 -389.17061 -1.0870573 -0.39038159 -0.94604162 -1.9247488 -389.17061 0 1153200 -389.17061 -389.17061 -0.23384381 -0.26098288 -0.31439501 -0.12615353 -389.17061 0 1153300 -389.17061 -389.17061 -0.035561988 -0.12209113 -0.015460328 0.030865498 -389.17061 0 1153400 -389.17061 -389.17061 0.0052881599 0.0072176096 0.0020790909 0.0065677791 -389.17061 0 1153500 -389.17061 -389.17061 -4.5009193e-05 -3.9700058e-05 -4.0781886e-05 -5.4545634e-05 -389.17061 0 1153600 -389.17061 -389.17061 -1.7143946e-07 -1.9997007e-07 -2.5846272e-07 -5.5885575e-08 -389.17061 0 1153691 -389.17061 -389.17061 -1.107088e-08 -2.9480521e-08 8.540064e-09 -1.2272183e-08 -389.17061 0 Loop time of 0.514967 on 1 procs for 670 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 = -389.170163032 -389.170614032 -389.170614032 Force two-norm initial, final = 0.197244 4.18278e-11 Force max component initial, final = 0.148246 3.55525e-11 Final line search alpha, max atom move = 1 3.55525e-11 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44112 | 0.44112 | 0.44112 | 0.0 | 85.66 Neigh | 0.0059865 | 0.0059865 | 0.0059865 | 0.0 | 1.16 Comm | 0.016876 | 0.016876 | 0.016876 | 0.0 | 3.28 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.03 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.05023 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153691 -389.20452 -389.20452 -43.959717 -126.44423 67.913097 -73.348021 -389.20452 0 1153700 -389.2053 -389.2053 2.2707839 -1.1560204 10.351188 -2.3828163 -389.2053 0 1153800 -389.20536 -389.20536 0.94683584 0.4585561 2.3288718 0.053079604 -389.20536 0 1153900 -389.20536 -389.20536 0.76157312 0.76536959 0.56003448 0.95931531 -389.20536 0 1154000 -389.20536 -389.20536 0.14626476 0.35648389 0.13090682 -0.048596448 -389.20536 0 1154100 -389.20536 -389.20536 -0.00034567689 0.0027007097 -0.0030115237 -0.00072621666 -389.20536 0 1154200 -389.20536 -389.20536 -5.2577976e-06 -5.5792591e-05 8.5144335e-05 -4.5125137e-05 -389.20536 0 1154300 -389.20536 -389.20536 -3.4240356e-06 -8.843097e-07 -4.0171619e-06 -5.3706353e-06 -389.20536 0 1154400 -389.20536 -389.20536 8.6582929e-09 8.6588191e-09 8.787995e-09 8.5280647e-09 -389.20536 0 1154465 -389.20536 -389.20536 7.5976871e-09 4.2983647e-09 9.8596265e-10 1.7508734e-08 -389.20536 0 Loop time of 0.626496 on 1 procs for 774 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 = -389.204524001 -389.205364059 -389.205364059 Force two-norm initial, final = 0.218459 2.19384e-11 Force max component initial, final = 0.152451 2.11096e-11 Final line search alpha, max atom move = 1 2.11096e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53305 | 0.53305 | 0.53305 | 0.0 | 85.08 Neigh | 0.010167 | 0.010167 | 0.010167 | 0.0 | 1.62 Comm | 0.020464 | 0.020464 | 0.020464 | 0.0 | 3.27 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.06188 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154465 -389.2412 -389.2412 -64.810445 -99.886354 41.164881 -135.70986 -389.2412 0 1154500 -389.24213 -389.24213 -4.4178102 14.064474 -18.683558 -8.6343466 -389.24213 0 1154600 -389.24215 -389.24215 -3.6630442 -4.6451058 -4.5301973 -1.8138296 -389.24215 0 1154700 -389.24215 -389.24215 -2.790252 -3.253577 0.29825024 -5.4154293 -389.24215 0 1154800 -389.24215 -389.24215 -0.15765264 -0.32519803 0.25579077 -0.40355067 -389.24215 0 1154900 -389.24216 -389.24216 0.0083667979 -0.011319932 0.027429059 0.0089912674 -389.24216 0 1155000 -389.24216 -389.24216 0.01047182 0.012436873 0.036353262 -0.017374674 -389.24216 0 1155100 -389.24216 -389.24216 0.0027373043 0.0022944628 0.0023865103 0.0035309397 -389.24216 0 1155200 -389.24216 -389.24216 0.00061957652 0.00061978887 0.00063358964 0.00060535106 -389.24216 0 1155300 -389.24216 -389.24216 3.5258823e-09 1.358692e-08 6.6094959e-09 -9.6187687e-09 -389.24216 0 1155400 -389.24216 -389.24216 6.5846782e-09 -2.5230639e-10 2.7284136e-09 1.7277927e-08 -389.24216 0 1155500 -389.24216 -389.24216 8.9360047e-10 1.2449306e-09 6.6484221e-10 7.7102861e-10 -389.24216 0 1155506 -389.24216 -389.24216 1.5427526e-09 3.157735e-09 -1.2846447e-10 1.5989872e-09 -389.24216 0 Loop time of 0.808518 on 1 procs for 1041 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24120448 -389.24215543 -389.24215543 Force two-norm initial, final = 0.230814 4.77323e-12 Force max component initial, final = 0.163606 3.80672e-12 Final line search alpha, max atom move = 1 3.80672e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68899 | 0.68899 | 0.68899 | 0.0 | 85.22 Neigh | 0.013118 | 0.013118 | 0.013118 | 0.0 | 1.62 Comm | 0.026467 | 0.026467 | 0.026467 | 0.0 | 3.27 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.03 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.11 Other | | 0.07876 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155506 -389.2765 -389.2765 -73.283752 -66.608439 10.30914 -163.55196 -389.2765 0 1155600 -389.2773 -389.2773 -0.9978011 -1.1140166 -1.0943443 -0.78504237 -389.2773 0 1155700 -389.2773 -389.2773 0.019593284 0.0035724357 0.035413064 0.019794353 -389.2773 0 1155800 -389.2773 -389.2773 7.3519299e-05 0.0022818597 -0.0015437864 -0.00051751541 -389.2773 0 1155900 -389.2773 -389.2773 -3.1032172e-07 -1.1414209e-06 1.5978005e-07 5.0675665e-08 -389.2773 0 1156000 -389.2773 -389.2773 2.5081144e-08 1.7124466e-08 1.0148086e-07 -4.3361892e-08 -389.2773 0 1156043 -389.2773 -389.2773 -4.3438107e-10 3.5103322e-09 -1.1832129e-08 7.0186535e-09 -389.2773 0 Loop time of 0.417874 on 1 procs for 537 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276499554 -389.277303734 -389.277303734 Force two-norm initial, final = 0.228099 1.78432e-11 Force max component initial, final = 0.197142 1.42582e-11 Final line search alpha, max atom move = 1 1.42582e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3519 | 0.3519 | 0.3519 | 0.0 | 84.21 Neigh | 0.01066 | 0.01066 | 0.01066 | 0.0 | 2.55 Comm | 0.013422 | 0.013422 | 0.013422 | 0.0 | 3.21 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.12 Other | | 0.04131 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156043 -389.30669 -389.30669 -49.032111 8.6602017 -5.0798812 -150.67665 -389.30669 0 1156100 -389.30712 -389.30712 -2.0494326 0.520461 -2.7479225 -3.9208364 -389.30712 0 1156200 -389.30713 -389.30713 -0.34638833 0.30383083 -0.57456737 -0.76842846 -389.30713 0 1156300 -389.30713 -389.30713 -0.23188854 -0.13879161 -0.27377423 -0.28309978 -389.30713 0 1156400 -389.30713 -389.30713 -0.05658623 -0.1076408 -0.031544739 -0.030573154 -389.30713 0 1156500 -389.30713 -389.30713 -0.0016446862 -0.00096423461 -0.0020383497 -0.0019314744 -389.30713 0 1156600 -389.30713 -389.30713 2.3579143e-07 -1.3808311e-05 8.1605787e-06 6.3551064e-06 -389.30713 0 1156700 -389.30713 -389.30713 -1.145113e-07 -7.9691686e-08 -1.1659903e-07 -1.4724317e-07 -389.30713 0 1156709 -389.30713 -389.30713 1.6808876e-07 1.6044873e-07 6.2907192e-08 2.8091037e-07 -389.30713 0 Loop time of 0.516173 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306687247 -389.307127394 -389.307127394 Force two-norm initial, final = 0.189324 4.02442e-10 Force max component initial, final = 0.181592 3.38592e-10 Final line search alpha, max atom move = 1 3.38592e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43464 | 0.43464 | 0.43464 | 0.0 | 84.20 Neigh | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.76 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 3.21 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.04994 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1156709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156709 -389.32689 -389.32689 -10.780276 92.123938 -4.4910978 -119.97367 -389.32689 0 1156800 -389.32703 -389.32703 -0.91099389 -2.4252967 -5.9899719 5.6822869 -389.32703 0 1156900 -389.32703 -389.32703 0.43798452 0.34529193 0.46922665 0.49943497 -389.32703 0 1157000 -389.32703 -389.32703 -0.002067768 -0.017310996 0.012746331 -0.0016386392 -389.32703 0 1157086 -389.32703 -389.32703 0.00028310399 0.00026122344 0.00039268882 0.00019539971 -389.32703 0 Loop time of 0.310471 on 1 procs for 377 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326885494 -389.327033521 -389.327033521 Force two-norm initial, final = 0.183528 1.60549e-06 Force max component initial, final = 0.144572 4.73179e-07 Final line search alpha, max atom move = 1 4.73179e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25693 | 0.25693 | 0.25693 | 0.0 | 82.76 Neigh | 0.012001 | 0.012001 | 0.012001 | 0.0 | 3.87 Comm | 0.010196 | 0.010196 | 0.010196 | 0.0 | 3.28 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.13 Other | | 0.03089 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157086 -389.33247 -389.33247 13.024029 143.61123 0.24694074 -104.78609 -389.33247 0 1157100 -389.33254 -389.33254 4.0505649 4.9273943 3.2109773 4.0133232 -389.33254 0 1157200 -389.33256 -389.33256 -2.1434955 -1.8308087 -4.176528 -0.42314994 -389.33256 0 1157300 -389.33256 -389.33256 0.038020505 -0.029619992 -0.21056176 0.35424326 -389.33256 0 1157400 -389.33256 -389.33256 0.81145775 0.69116551 0.89754061 0.84566714 -389.33256 0 1157500 -389.33256 -389.33256 0.19709316 0.28421737 0.15705968 0.15000243 -389.33256 0 1157600 -389.33256 -389.33256 0.00059679806 -0.0013095173 -0.00038572694 0.0034856384 -389.33256 0 1157700 -389.33256 -389.33256 7.7321706e-07 -2.0431159e-05 4.8383002e-05 -2.5632192e-05 -389.33256 0 1157800 -389.33256 -389.33256 3.9370604e-09 5.3214596e-08 1.1323392e-08 -5.2726807e-08 -389.33256 0 1157899 -389.33256 -389.33256 -9.8713656e-10 -1.4319654e-09 4.524013e-10 -1.9818456e-09 -389.33256 0 Loop time of 0.616403 on 1 procs for 813 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332474376 -389.332561657 -389.332561657 Force two-norm initial, final = 0.214894 5.48466e-12 Force max component initial, final = 0.173048 2.38856e-12 Final line search alpha, max atom move = 1 2.38856e-12 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52383 | 0.52383 | 0.52383 | 0.0 | 84.98 Neigh | 0.011531 | 0.011531 | 0.011531 | 0.0 | 1.87 Comm | 0.01963 | 0.01963 | 0.01963 | 0.0 | 3.18 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.12 Other | | 0.06051 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1157899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157899 -389.32002 -389.32002 14.435308 130.80777 5.0528151 -92.554658 -389.32002 0 1157900 -389.32004 -389.32004 -42.19464 -38.708903 -44.569903 -43.305113 -389.32004 0 1158000 -389.32016 -389.32016 -0.089697198 -0.043835146 -0.091793078 -0.13346337 -389.32016 0 1158072 -389.32016 -389.32016 0.00026601887 -0.014298591 0.011365994 0.003730654 -389.32016 0 Loop time of 0.135213 on 1 procs for 173 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.320016552 -389.320163777 -389.320163777 Force two-norm initial, final = 0.197595 4.39941e-05 Force max component initial, final = 0.15762 1.72265e-05 Final line search alpha, max atom move = 1 1.72265e-05 Iterations, force evaluations = 173 346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11345 | 0.11345 | 0.11345 | 0.0 | 83.90 Neigh | 0.0036097 | 0.0036097 | 0.0036097 | 0.0 | 2.67 Comm | 0.004884 | 0.004884 | 0.004884 | 0.0 | 3.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.12 Other | | 0.01307 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1158072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158072 -389.28735 -389.28735 30.337849 89.368562 5.5648503 -3.9198654 -389.28735 0 1158100 -389.28788 -389.28788 0.027255394 -0.20594912 0.52334848 -0.23563318 -389.28788 0 1158200 -389.28788 -389.28788 0.021918373 0.03793652 0.019824468 0.0079941306 -389.28788 0 1158300 -389.28788 -389.28788 0.00037738558 0.0021767385 0.0016213053 -0.002665887 -389.28788 0 1158400 -389.28788 -389.28788 1.0724395e-05 7.9542252e-06 1.29681e-05 1.125086e-05 -389.28788 0 1158500 -389.28788 -389.28788 -2.4207357e-08 -3.0746226e-08 -3.5411952e-08 -6.4638919e-09 -389.28788 0 1158600 -389.28788 -389.28788 -4.5531183e-09 -5.1932933e-09 -3.7786607e-09 -4.6874009e-09 -389.28788 0 1158625 -389.28788 -389.28788 -5.5635735e-09 -5.6956718e-09 -6.1014922e-09 -4.8935565e-09 -389.28788 0 Loop time of 0.434998 on 1 procs for 553 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 = -389.287345309 -389.287879323 -389.287879323 Force two-norm initial, final = 0.141086 1.24691e-11 Force max component initial, final = 0.107689 7.3526e-12 Final line search alpha, max atom move = 1 7.3526e-12 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3722 | 0.3722 | 0.3722 | 0.0 | 85.56 Neigh | 0.0043406 | 0.0043406 | 0.0043406 | 0.0 | 1.00 Comm | 0.01359 | 0.01359 | 0.01359 | 0.0 | 3.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.13 Other | | 0.04422 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1158625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158625 -389.23407 -389.23407 40.702523 30.976878 -2.6842348 93.814924 -389.23407 0 1158700 -389.23534 -389.23534 0.17700235 0.83563011 0.15210362 -0.45672669 -389.23534 0 1158800 -389.23534 -389.23534 -0.44820875 -0.49007657 -0.41454613 -0.44000356 -389.23534 0 1158900 -389.23534 -389.23534 -0.33357841 -0.32376149 -0.26648498 -0.41048876 -389.23534 0 1159000 -389.23534 -389.23534 -0.0010826199 -0.004105207 0.0015608985 -0.00070355132 -389.23534 0 1159100 -389.23534 -389.23534 1.1141692e-05 4.8230454e-05 -8.8925182e-06 -5.9128609e-06 -389.23534 0 1159200 -389.23534 -389.23534 2.7760764e-08 2.3113784e-08 3.1106588e-08 2.9061919e-08 -389.23534 0 1159270 -389.23534 -389.23534 6.8038967e-09 2.2573421e-09 9.98057e-09 8.1737779e-09 -389.23534 0 Loop time of 0.495631 on 1 procs for 645 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 = -389.234071191 -389.235340388 -389.235340388 Force two-norm initial, final = 0.183486 1.86111e-11 Force max component initial, final = 0.113053 1.20277e-11 Final line search alpha, max atom move = 1 1.20277e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41668 | 0.41668 | 0.41668 | 0.0 | 84.07 Neigh | 0.014093 | 0.014093 | 0.014093 | 0.0 | 2.84 Comm | 0.015829 | 0.015829 | 0.015829 | 0.0 | 3.19 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.13 Other | | 0.04827 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 29 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 : 1159270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159270 -389.16256 -389.16256 30.868307 -53.092177 -17.669872 163.36697 -389.16256 0 1159300 -389.1645 -389.1645 0.21402342 0.26805878 -0.11883442 0.49284589 -389.1645 0 1159400 -389.16451 -389.16451 -0.25647072 0.29791939 -0.69609284 -0.37123871 -389.16451 0 1159500 -389.16451 -389.16451 -0.03421691 -0.053248462 -0.0026283009 -0.046773968 -389.16451 0 1159600 -389.16451 -389.16451 -0.018247559 -0.026986567 -0.018654777 -0.0091013313 -389.16451 0 1159700 -389.16451 -389.16451 -0.00059973056 -0.00040711508 -0.00046899427 -0.00092308233 -389.16451 0 1159783 -389.16451 -389.16451 1.4490066e-06 1.6562696e-06 1.26094e-06 1.4298103e-06 -389.16451 0 Loop time of 0.40659 on 1 procs for 513 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.162557664 -389.164511613 -389.164511613 Force two-norm initial, final = 0.270985 3.33475e-09 Force max component initial, final = 0.196879 1.99641e-09 Final line search alpha, max atom move = 1 1.99641e-09 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33791 | 0.33791 | 0.33791 | 0.0 | 83.11 Neigh | 0.015189 | 0.015189 | 0.015189 | 0.0 | 3.74 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 3.24 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.11 Other | | 0.03977 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159783 -389.07654 -389.07654 18.375549 -123.23237 -42.424506 220.78353 -389.07654 0 1159800 -389.079 -389.079 -24.143448 -36.346834 -35.497046 -0.58646334 -389.079 0 1159900 -389.0791 -389.0791 0.24431412 1.2453152 -1.6299101 1.1175373 -389.0791 0 1160000 -389.0791 -389.0791 0.68037333 0.67324296 0.66794446 0.69993256 -389.0791 0 1160100 -389.0791 -389.0791 -0.75672502 -0.76653746 -0.82690194 -0.67673566 -389.0791 0 1160200 -389.0791 -389.0791 -0.0040612753 -0.014538675 0.0019160379 0.00043881159 -389.0791 0 1160300 -389.0791 -389.0791 1.4919992e-05 7.0754697e-06 5.4492896e-05 -1.6808389e-05 -389.0791 0 1160357 -389.0791 -389.0791 -6.0328313e-05 -5.5782044e-05 -7.8733993e-05 -4.6468903e-05 -389.0791 0 Loop time of 0.444416 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.07653837 -389.079102374 -389.079102374 Force two-norm initial, final = 0.366653 1.42552e-07 Force max component initial, final = 0.266087 9.48909e-08 Final line search alpha, max atom move = 1 9.48909e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37366 | 0.37366 | 0.37366 | 0.0 | 84.08 Neigh | 0.011807 | 0.011807 | 0.011807 | 0.0 | 2.66 Comm | 0.014181 | 0.014181 | 0.014181 | 0.0 | 3.19 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.03 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.12 Other | | 0.0441 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160357 -388.98217 -388.98217 40.853776 -139.77831 -53.833056 316.17269 -388.98217 0 1160400 -388.98565 -388.98565 10.150647 13.224721 6.1667243 11.060497 -388.98565 0 1160500 -388.9857 -388.9857 1.230242 -0.50233275 3.1543308 1.038728 -388.9857 0 1160600 -388.98571 -388.98571 -0.95519348 0.57547237 -2.9250686 -0.51598419 -388.98571 0 1160700 -388.98571 -388.98571 -0.20565228 -0.99260665 1.2834236 -0.90777384 -388.98571 0 1160800 -388.98571 -388.98571 0.083699131 0.093575643 0.070454461 0.087067289 -388.98571 0 1160857 -388.98571 -388.98571 -0.00012894718 0.00012236962 -0.00063390331 0.00012469216 -388.98571 0 Loop time of 0.405004 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.982171172 -388.985706859 -388.985706859 Force two-norm initial, final = 0.476494 1.83521e-06 Force max component initial, final = 0.381068 7.64098e-07 Final line search alpha, max atom move = 1 7.64098e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33538 | 0.33538 | 0.33538 | 0.0 | 82.81 Neigh | 0.017701 | 0.017701 | 0.017701 | 0.0 | 4.37 Comm | 0.013068 | 0.013068 | 0.013068 | 0.0 | 3.23 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.13 Other | | 0.03826 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160857 -388.88876 -388.88876 96.777218 -88.339763 -44.699318 423.37074 -388.88876 0 1160900 -388.89313 -388.89313 5.7896595 6.3523225 0.49474135 10.521915 -388.89313 0 1161000 -388.89325 -388.89325 -2.9726249 -3.0320608 -2.6055537 -3.2802602 -388.89325 0 1161100 -388.89325 -388.89325 -1.1188506 -1.2816683 -0.96416876 -1.1107146 -388.89325 0 1161200 -388.89325 -388.89325 0.0052873572 0.0050443432 0.010101473 0.00071625532 -388.89325 0 1161300 -388.89325 -388.89325 -7.4259702e-08 -1.4135846e-05 1.5092368e-05 -1.179301e-06 -388.89325 0 1161400 -388.89325 -388.89325 5.1164929e-09 1.1029187e-08 7.136293e-09 -2.8160012e-09 -388.89325 0 1161500 -388.89325 -388.89325 -5.3747674e-09 -7.0243969e-09 -5.3474287e-09 -3.7524766e-09 -388.89325 0 1161600 -388.89325 -388.89325 1.3462218e-09 3.9772824e-09 2.5137999e-09 -2.452417e-09 -388.89325 0 1161656 -388.89325 -388.89325 2.6790531e-11 3.6647328e-10 -7.435473e-12 -2.7866622e-10 -388.89325 0 Loop time of 0.637526 on 1 procs for 799 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.888757969 -388.893254822 -388.893254822 Force two-norm initial, final = 0.574235 1.32831e-12 Force max component initial, final = 0.510329 4.41946e-13 Final line search alpha, max atom move = 1 4.41946e-13 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51699 | 0.51699 | 0.51699 | 0.0 | 81.09 Neigh | 0.040566 | 0.040566 | 0.040566 | 0.0 | 6.36 Comm | 0.020758 | 0.020758 | 0.020758 | 0.0 | 3.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.11 Other | | 0.05836 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 100 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161656 -388.9312 -388.9312 -100.84916 -29.894494 40.511673 -313.16465 -388.9312 0 1161700 -388.93231 -388.93231 10.675565 2.237485 18.462802 11.326408 -388.93231 0 1161800 -388.93237 -388.93237 0.28918049 2.6457312 -0.87221063 -0.90597906 -388.93237 0 1161900 -388.93237 -388.93237 0.73060893 0.2879412 0.44350977 1.4603758 -388.93237 0 1162000 -388.93237 -388.93237 0.61011316 0.82090214 0.72891561 0.28052173 -388.93237 0 1162100 -388.93237 -388.93237 -0.00011581175 0.00084271328 -0.0015774037 0.00038725521 -388.93237 0 1162156 -388.93237 -388.93237 3.0533367e-05 1.8530554e-05 2.2869744e-05 5.0199803e-05 -388.93237 0 Loop time of 0.405497 on 1 procs for 500 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931202774 -388.932368654 -388.932368654 Force two-norm initial, final = 0.392439 1.34888e-07 Force max component initial, final = 0.377587 6.0537e-08 Final line search alpha, max atom move = 1 6.0537e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33313 | 0.33313 | 0.33313 | 0.0 | 82.15 Neigh | 0.020534 | 0.020534 | 0.020534 | 0.0 | 5.06 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.21 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.11 Other | | 0.03825 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162156 -388.84522 -388.84522 193.20733 61.703683 -4.6141645 522.53247 -388.84522 0 1162200 -388.85047 -388.85047 -0.14792677 -1.700511 -1.6671957 2.9239265 -388.85047 0 1162300 -388.85063 -388.85063 1.5655612 2.1420178 2.4015756 0.15309033 -388.85063 0 1162400 -388.85063 -388.85063 1.4456794 1.3362823 1.2781565 1.7225993 -388.85063 0 1162500 -388.85063 -388.85063 1.2384805 0.84800115 1.9784522 0.88898823 -388.85063 0 1162600 -388.85063 -388.85063 0.024744349 0.13780057 -0.083932076 0.020364548 -388.85063 0 1162700 -388.85063 -388.85063 0.17499753 0.21781213 0.15539966 0.15178079 -388.85063 0 1162800 -388.85063 -388.85063 0.0075898725 0.014600899 0.0039684398 0.0042002782 -388.85063 0 1162900 -388.85063 -388.85063 1.6098105e-05 0.00073438464 0.00050655781 -0.0011926481 -388.85063 0 1163000 -388.85063 -388.85063 2.1238334e-07 1.4310775e-07 5.5726258e-07 -6.322031e-08 -388.85063 0 1163065 -388.85063 -388.85063 -2.4485147e-09 -6.5629353e-09 1.7495344e-09 -2.5321432e-09 -388.85063 0 Loop time of 0.727055 on 1 procs for 909 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.845221755 -388.850634581 -388.850634581 Force two-norm initial, final = 0.67842 1.73114e-11 Force max component initial, final = 0.629887 7.91511e-12 Final line search alpha, max atom move = 1 7.91511e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60771 | 0.60771 | 0.60771 | 0.0 | 83.58 Neigh | 0.025048 | 0.025048 | 0.025048 | 0.0 | 3.45 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 3.16 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.11 Other | | 0.0703 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163065 -388.77958 -388.77958 248.38285 219.75371 -2.6194239 528.01427 -388.77958 0 1163100 -388.78442 -388.78442 30.113664 31.606138 35.168311 23.566544 -388.78442 0 1163200 -388.78483 -388.78483 -1.4662313 -1.2210067 -2.4025988 -0.77508839 -388.78483 0 1163300 -388.78484 -388.78484 -1.1557427 -2.1336492 0.88626087 -2.2198397 -388.78484 0 1163400 -388.78484 -388.78484 -1.111462 -1.9423438 -0.14004745 -1.2519947 -388.78484 0 1163500 -388.78484 -388.78484 -0.0096274871 0.039092399 -0.052708224 -0.015266636 -388.78484 0 1163600 -388.78484 -388.78484 -0.0007474893 -0.00083907512 -0.00076323607 -0.00064015671 -388.78484 0 1163700 -388.78484 -388.78484 -1.8841381e-05 7.5450917e-06 -9.2387012e-05 2.8317777e-05 -388.78484 0 1163800 -388.78484 -388.78484 3.8869289e-07 2.1322908e-07 4.1726962e-07 5.3557997e-07 -388.78484 0 1163837 -388.78484 -388.78484 8.0157269e-08 1.2561133e-07 8.4956568e-08 2.9903912e-08 -388.78484 0 Loop time of 0.631674 on 1 procs for 772 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.779576814 -388.784838689 -388.784838689 Force two-norm initial, final = 0.72264 1.92369e-10 Force max component initial, final = 0.636789 1.51557e-10 Final line search alpha, max atom move = 1 1.51557e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51081 | 0.51081 | 0.51081 | 0.0 | 80.87 Neigh | 0.04079 | 0.04079 | 0.04079 | 0.0 | 6.46 Comm | 0.020731 | 0.020731 | 0.020731 | 0.0 | 3.28 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.10 Other | | 0.05854 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 96 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 : 1163837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163837 -388.7307 -388.7307 227.58523 262.7613 -28.445114 448.43951 -388.7307 0 1163900 -388.73462 -388.73462 -15.18324 -5.7842124 -4.8743432 -34.891163 -388.73462 0 1164000 -388.7348 -388.7348 -0.094883761 -2.5509971 2.9255015 -0.65915573 -388.7348 0 1164100 -388.73481 -388.73481 0.35967599 0.96788677 -0.24926405 0.36040526 -388.73481 0 1164200 -388.73481 -388.73481 0.4866987 0.49614053 0.46661742 0.49733815 -388.73481 0 1164300 -388.73481 -388.73481 0.12508977 0.11891236 0.11254296 0.14381399 -388.73481 0 1164400 -388.73481 -388.73481 -0.00034420799 -0.00042599983 -0.00052147004 -8.5154088e-05 -388.73481 0 1164500 -388.73481 -388.73481 4.4774853e-07 1.2076708e-05 9.0622242e-06 -1.9795687e-05 -388.73481 0 1164505 -388.73481 -388.73481 1.7955463e-06 -2.0217252e-07 -1.7796169e-07 5.7667731e-06 -388.73481 0 Loop time of 0.561765 on 1 procs for 668 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.730697887 -388.7348076 -388.7348076 Force two-norm initial, final = 0.651456 1.5679e-08 Force max component initial, final = 0.541153 6.95853e-09 Final line search alpha, max atom move = 1 6.95853e-09 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45013 | 0.45013 | 0.45013 | 0.0 | 80.13 Neigh | 0.040294 | 0.040294 | 0.040294 | 0.0 | 7.17 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 3.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.11 Other | | 0.05206 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1164505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164505 -388.69413 -388.69413 160.7347 191.78727 -62.152462 352.5693 -388.69413 0 1164600 -388.697 -388.697 -0.8189927 1.0793972 -2.5938293 -0.94254598 -388.697 0 1164700 -388.69701 -388.69701 -0.24577616 -2.2713801 -0.063788818 1.5978405 -388.69701 0 1164800 -388.69701 -388.69701 -0.026635239 0.098114248 -0.13855784 -0.039462124 -388.69701 0 1164900 -388.69701 -388.69701 -0.005242658 -0.010489958 -0.0085271805 0.0032891645 -388.69701 0 1165000 -388.69701 -388.69701 0.0064258801 0.010861755 0.0075339968 0.00088188791 -388.69701 0 1165100 -388.69701 -388.69701 -4.1347698e-06 -6.7998167e-06 -1.8602153e-05 1.2997661e-05 -388.69701 0 1165200 -388.69701 -388.69701 8.7626604e-07 3.8135077e-06 8.6652918e-07 -2.0512387e-06 -388.69701 0 1165300 -388.69701 -388.69701 2.5520942e-08 1.5891455e-08 3.6347195e-08 2.4324175e-08 -388.69701 0 1165384 -388.69701 -388.69701 -3.4572726e-09 -1.6735687e-09 -7.1139215e-09 -1.5843276e-09 -388.69701 0 Loop time of 0.721023 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.694129634 -388.697008463 -388.697008463 Force two-norm initial, final = 0.506377 1.1473e-11 Force max component initial, final = 0.425725 8.59736e-12 Final line search alpha, max atom move = 1 8.59736e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59288 | 0.59288 | 0.59288 | 0.0 | 82.23 Neigh | 0.035118 | 0.035118 | 0.035118 | 0.0 | 4.87 Comm | 0.023326 | 0.023326 | 0.023326 | 0.0 | 3.24 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.12 Other | | 0.06865 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15414 ave 15414 max 15414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15414 Ave neighs/atom = 132.879 Neighbor list builds = 80 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165384 -388.66901 -388.66901 95.210613 111.00244 -69.706108 244.33551 -388.66901 0 1165400 -388.67021 -388.67021 17.227565 52.367565 23.768581 -24.453451 -388.67021 0 1165500 -388.67077 -388.67077 -2.2217084 -6.6416717 0.89346144 -0.91691492 -388.67077 0 1165600 -388.67077 -388.67077 -0.79680076 -1.0281723 -0.67365674 -0.68857329 -388.67077 0 1165700 -388.67077 -388.67077 -0.55206122 -0.79151591 -0.17905673 -0.685611 -388.67077 0 1165800 -388.67077 -388.67077 -0.047004823 -0.16269075 -0.011179012 0.032855298 -388.67077 0 1165900 -388.67077 -388.67077 -0.012529198 -0.014702956 0.0029258043 -0.025810442 -388.67077 0 1166000 -388.67077 -388.67077 -0.0033997856 -0.0027595764 -0.0048674695 -0.0025723108 -388.67077 0 1166100 -388.67077 -388.67077 -8.1466392e-07 2.0245572e-05 3.8231129e-05 -6.0920692e-05 -388.67077 0 1166200 -388.67077 -388.67077 1.8235229e-07 2.0219579e-07 3.26701e-07 1.8160078e-08 -388.67077 0 1166217 -388.67077 -388.67077 -1.4235998e-07 -1.9145445e-07 -1.5668471e-07 -7.8940792e-08 -388.67077 0 Loop time of 0.67074 on 1 procs for 833 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 = -388.669009399 -388.670771784 -388.670771784 Force two-norm initial, final = 0.345871 4.52013e-10 Force max component initial, final = 0.295199 2.31391e-10 Final line search alpha, max atom move = 1 2.31391e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55097 | 0.55097 | 0.55097 | 0.0 | 82.14 Neigh | 0.034101 | 0.034101 | 0.034101 | 0.0 | 5.08 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 3.22 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.12 Other | | 0.06313 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 79 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166217 -388.65842 -388.65842 58.153906 82.351336 -45.641282 137.75166 -388.65842 0 1166300 -388.6591 -388.6591 0.50729386 4.5282749 4.4190418 -7.4254351 -388.6591 0 1166400 -388.65913 -388.65913 -1.7982208 -1.3307763 -2.5735356 -1.4903505 -388.65913 0 1166500 -388.65913 -388.65913 -0.38135079 -0.46799371 -0.45098493 -0.22507375 -388.65913 0 1166600 -388.65913 -388.65913 0.39217089 0.34901149 0.15449108 0.67301011 -388.65913 0 1166700 -388.65913 -388.65913 0.021326751 0.12720846 0.078823096 -0.1420513 -388.65913 0 1166800 -388.65913 -388.65913 0.0016380476 0.014247545 -0.005284047 -0.0040493557 -388.65913 0 1166900 -388.65913 -388.65913 0.00047132698 0.0021099184 -0.00043232372 -0.00026361371 -388.65913 0 1167000 -388.65913 -388.65913 3.7940246e-06 0.00010513185 -0.00010169838 7.9486018e-06 -388.65913 0 1167100 -388.65913 -388.65913 1.3220464e-07 1.3880051e-07 1.3179934e-07 1.2601407e-07 -388.65913 0 1167143 -388.65913 -388.65913 -1.6604068e-07 -1.7137047e-07 -1.8496923e-07 -1.4178234e-07 -388.65913 0 Loop time of 0.756491 on 1 procs for 926 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.658424505 -388.659127557 -388.659127557 Force two-norm initial, final = 0.208033 3.50456e-10 Force max component initial, final = 0.166508 2.23695e-10 Final line search alpha, max atom move = 1 2.23695e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61065 | 0.61065 | 0.61065 | 0.0 | 80.72 Neigh | 0.050113 | 0.050113 | 0.050113 | 0.0 | 6.62 Comm | 0.024838 | 0.024838 | 0.024838 | 0.0 | 3.28 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.12 Other | | 0.06982 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 Neighbor list builds = 125 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 : 1167143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167143 -388.66224 -388.66224 -2.8201379 24.448157 -21.522923 -11.385647 -388.66224 0 1167200 -388.66224 -388.66224 -0.58601619 0.030410454 -0.014634627 -1.7738244 -388.66224 0 1167300 -388.66224 -388.66224 0.11878354 0.39891681 0.061119625 -0.1036858 -388.66224 0 1167400 -388.66224 -388.66224 0.040548788 0.061843137 -0.019429705 0.079232932 -388.66224 0 1167500 -388.66224 -388.66224 0.0066778774 -0.0017155712 -0.01295359 0.034702793 -388.66224 0 1167600 -388.66224 -388.66224 0.0005413239 0.0005799143 0.00056776571 0.00047629171 -388.66224 0 1167700 -388.66224 -388.66224 1.4458745e-06 -5.2980811e-06 -2.8651443e-07 9.9222191e-06 -388.66224 0 1167800 -388.66224 -388.66224 1.5961443e-09 7.424179e-09 -4.9990774e-09 2.3633312e-09 -388.66224 0 1167891 -388.66224 -388.66224 2.9530665e-09 2.3899414e-09 2.6072078e-09 3.8620502e-09 -388.66224 0 Loop time of 0.554518 on 1 procs for 748 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 = -388.66224204 -388.662243922 -388.662243922 Force two-norm initial, final = 0.041755 7.76148e-12 Force max component initial, final = 0.0295616 4.66987e-12 Final line search alpha, max atom move = 1 4.66987e-12 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48257 | 0.48257 | 0.48257 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017658 | 0.017658 | 0.017658 | 0.0 | 3.18 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.0535 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 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 : 1167891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167891 -388.67885 -388.67885 -50.92062 -41.017054 5.1578861 -116.90269 -388.67885 0 1167900 -388.67908 -388.67908 14.322942 37.518243 18.676824 -13.226242 -388.67908 0 1168000 -388.67931 -388.67931 -0.54703127 3.6644923 -1.2725178 -4.0330682 -388.67931 0 1168100 -388.67932 -388.67932 0.043520819 1.7341213 -1.3804623 -0.22309649 -388.67932 0 1168200 -388.67932 -388.67932 -0.28357438 -0.43515873 -0.42853109 0.012966695 -388.67932 0 1168300 -388.67932 -388.67932 0.00022346158 0.0010975546 0.00072461871 -0.0011517886 -388.67932 0 1168400 -388.67932 -388.67932 0.0001172909 0.00012760826 0.00011454976 0.00010971469 -388.67932 0 1168500 -388.67932 -388.67932 7.4313594e-07 2.5040904e-07 1.8513858e-06 1.2761297e-07 -388.67932 0 1168600 -388.67932 -388.67932 1.1480949e-08 2.6858465e-08 2.200577e-08 -1.4421388e-08 -388.67932 0 1168700 -388.67932 -388.67932 6.9175779e-09 1.8897198e-09 7.8018457e-09 1.1061168e-08 -388.67932 0 1168725 -388.67932 -388.67932 -7.0839593e-09 8.687102e-09 -9.2010852e-09 -2.0737895e-08 -388.67932 0 Loop time of 0.7116 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678849123 -388.679317091 -388.679317091 Force two-norm initial, final = 0.156373 2.97186e-11 Force max component initial, final = 0.141352 2.50761e-11 Final line search alpha, max atom move = 1 2.50761e-11 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56755 | 0.56755 | 0.56755 | 0.0 | 79.76 Neigh | 0.053073 | 0.053073 | 0.053073 | 0.0 | 7.46 Comm | 0.024444 | 0.024444 | 0.024444 | 0.0 | 3.44 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.11 Other | | 0.06554 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 128 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168725 -388.70669 -388.70669 -86.275817 -103.90452 30.928586 -185.85151 -388.70669 0 1168800 -388.70783 -388.70783 1.5309017 7.4433548 -1.3491191 -1.5015307 -388.70783 0 1168900 -388.70783 -388.70783 0.94635643 1.7275757 0.43120026 0.68029331 -388.70783 0 1169000 -388.70784 -388.70784 0.14599518 -0.030959131 0.21702423 0.25192043 -388.70784 0 1169100 -388.70784 -388.70784 0.0013825292 0.0011066779 0.0046888825 -0.0016479729 -388.70784 0 1169200 -388.70784 -388.70784 2.624263e-06 1.2930518e-05 2.2649805e-07 -5.2842277e-06 -388.70784 0 1169299 -388.70784 -388.70784 5.8106342e-07 5.2296731e-07 6.1632025e-07 6.0390269e-07 -388.70784 0 Loop time of 0.489967 on 1 procs for 574 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.706685237 -388.707835327 -388.707835327 Force two-norm initial, final = 0.272995 1.22848e-09 Force max component initial, final = 0.224672 7.44752e-10 Final line search alpha, max atom move = 1 7.44752e-10 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40616 | 0.40616 | 0.40616 | 0.0 | 82.90 Neigh | 0.019145 | 0.019145 | 0.019145 | 0.0 | 3.91 Comm | 0.016273 | 0.016273 | 0.016273 | 0.0 | 3.32 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.12 Other | | 0.04772 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 45 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169299 -388.74118 -388.74118 -118.20217 -163.4072 45.710241 -236.90955 -388.74118 0 1169300 -388.74123 -388.74123 85.87713 61.86281 176.51864 19.249937 -388.74123 0 1169400 -388.74282 -388.74282 -3.3074266 -0.40621396 -7.3906695 -2.1253963 -388.74282 0 1169500 -388.74284 -388.74284 -1.8989952 -3.5234059 -3.6506595 1.4770797 -388.74284 0 1169600 -388.74285 -388.74285 -1.2530938 -3.1892697 0.29103267 -0.86104437 -388.74285 0 1169700 -388.74285 -388.74285 0.07608318 0.067534701 0.079991414 0.080723426 -388.74285 0 1169800 -388.74285 -388.74285 3.6635122e-05 0.0006247046 -0.00028502822 -0.00022977101 -388.74285 0 1169900 -388.74285 -388.74285 2.6796751e-05 2.2425911e-05 3.2734843e-05 2.52295e-05 -388.74285 0 1169930 -388.74285 -388.74285 1.5416401e-06 1.4232825e-06 1.9050176e-06 1.2966202e-06 -388.74285 0 Loop time of 0.524138 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.741184499 -388.742847338 -388.742847338 Force two-norm initial, final = 0.367802 5.52326e-09 Force max component initial, final = 0.286315 2.30115e-09 Final line search alpha, max atom move = 1 2.30115e-09 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40318 | 0.40318 | 0.40318 | 0.0 | 76.92 Neigh | 0.056925 | 0.056925 | 0.056925 | 0.0 | 10.86 Comm | 0.018645 | 0.018645 | 0.018645 | 0.0 | 3.56 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.03 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.11 Other | | 0.04466 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 150 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 : 1169930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169930 -388.7819 -388.7819 -187.85636 -224.39905 21.649008 -360.81903 -388.7819 0 1170000 -388.78479 -388.78479 10.732296 -3.2977171 7.5462256 27.94838 -388.78479 0 1170100 -388.78489 -388.78489 1.6611171 -2.1576488 5.3117178 1.8292823 -388.78489 0 1170200 -388.78489 -388.78489 1.0271352 -0.81833636 1.3527988 2.5469433 -388.78489 0 1170300 -388.78489 -388.78489 -0.35714012 -0.36575772 -0.1573474 -0.54831523 -388.78489 0 1170378 -388.78489 -388.78489 0.0043205634 0.01622786 0.0016000508 -0.0048662208 -388.78489 0 Loop time of 0.418401 on 1 procs for 448 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 = -388.781899592 -388.784894107 -388.784894107 Force two-norm initial, final = 0.531809 5.90347e-05 Force max component initial, final = 0.435926 1.96005e-05 Final line search alpha, max atom move = 1 1.96005e-05 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31435 | 0.31435 | 0.31435 | 0.0 | 75.13 Neigh | 0.051981 | 0.051981 | 0.051981 | 0.0 | 12.42 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 3.58 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.11 Other | | 0.03657 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1170378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170378 -388.83537 -388.83537 -263.97032 -244.6101 -14.93445 -532.3664 -388.83537 0 1170400 -388.83988 -388.83988 -6.8839992 15.229369 -30.583961 -5.2974057 -388.83988 0 1170500 -388.84071 -388.84071 -0.69920214 -1.2437602 -0.56468242 -0.28916384 -388.84071 0 1170600 -388.84071 -388.84071 2.3371285 3.358817 2.1946198 1.4579486 -388.84071 0 1170700 -388.84071 -388.84071 -0.12506548 -0.11371051 -0.14916533 -0.1123206 -388.84071 0 1170800 -388.84071 -388.84071 0.0045234293 -0.086663081 0.055664446 0.044568923 -388.84071 0 1170878 -388.84071 -388.84071 0.00017194844 0.0018802136 -2.4955649e-05 -0.0013394127 -388.84071 0 Loop time of 0.419109 on 1 procs for 500 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 = -388.835372076 -388.84070988 -388.84070988 Force two-norm initial, final = 0.729231 2.88998e-06 Force max component initial, final = 0.642875 2.26945e-06 Final line search alpha, max atom move = 1 2.26945e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33444 | 0.33444 | 0.33444 | 0.0 | 79.80 Neigh | 0.031576 | 0.031576 | 0.031576 | 0.0 | 7.53 Comm | 0.014413 | 0.014413 | 0.014413 | 0.0 | 3.44 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.12 Other | | 0.03809 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 75 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170878 -388.90859 -388.90859 -283.22797 -162.71199 -33.214569 -653.75736 -388.90859 0 1170900 -388.91421 -388.91421 151.98317 184.37851 127.66504 143.90597 -388.91421 0 1171000 -388.91562 -388.91562 1.6072689 -2.0102692 7.4736451 -0.64156911 -388.91562 0 1171100 -388.91563 -388.91563 -0.74913845 0.67589548 -2.1731398 -0.75017107 -388.91563 0 1171200 -388.91563 -388.91563 -0.55054452 -0.1533493 -2.0745618 0.57627751 -388.91563 0 1171300 -388.91563 -388.91563 -0.0053783431 -0.0022349552 -0.019984742 0.0060846681 -388.91563 0 1171400 -388.91563 -388.91563 -0.00081601812 -0.002254116 -0.002445297 0.0022513587 -388.91563 0 1171500 -388.91563 -388.91563 -9.5544421e-05 -8.3906784e-05 -0.00010120211 -0.00010152437 -388.91563 0 1171600 -388.91563 -388.91563 -1.0606524e-06 -1.0778197e-06 -1.1212353e-06 -9.8290202e-07 -388.91563 0 1171700 -388.91563 -388.91563 -7.6035744e-08 -6.233742e-08 -9.5720314e-08 -7.0049499e-08 -388.91563 0 1171788 -388.91563 -388.91563 -4.5804631e-09 -4.7592288e-09 -4.6335437e-09 -4.3486169e-09 -388.91563 0 Loop time of 0.751872 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 = -388.908586818 -388.915633128 -388.915633128 Force two-norm initial, final = 0.841106 1.11843e-11 Force max component initial, final = 0.78895 5.73981e-12 Final line search alpha, max atom move = 1 5.73981e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62172 | 0.62172 | 0.62172 | 0.0 | 82.69 Neigh | 0.032977 | 0.032977 | 0.032977 | 0.0 | 4.39 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 3.32 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.11 Other | | 0.07122 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171788 -389.00031 -389.00031 -242.7135 -43.731374 -11.664512 -672.74462 -389.00031 0 1171800 -389.00577 -389.00577 18.792371 50.414844 73.033981 -67.071712 -389.00577 0 1171900 -389.00709 -389.00709 -5.2453131 -9.9036 7.4229954 -13.255335 -389.00709 0 1172000 -389.00715 -389.00715 2.5744883 -0.47399421 3.3126155 4.8848437 -389.00715 0 1172100 -389.00716 -389.00716 1.2202917 1.1378632 1.4121492 1.1108627 -389.00716 0 1172200 -389.00716 -389.00716 0.069113837 0.063470251 0.0683495 0.075521758 -389.00716 0 1172300 -389.00716 -389.00716 0.0060316011 -0.0085698935 0.002423215 0.024241482 -389.00716 0 1172400 -389.00716 -389.00716 0.0017878371 0.0020210407 0.0014669493 0.0018755213 -389.00716 0 1172500 -389.00716 -389.00716 -7.0582029e-07 0.00026085497 -0.00026422865 1.2562245e-06 -389.00716 0 1172600 -389.00716 -389.00716 -8.4839654e-09 4.9820921e-08 -5.9066719e-08 -1.6206098e-08 -389.00716 0 1172696 -389.00716 -389.00716 -2.4372046e-08 -1.0567716e-08 1.5892492e-08 -7.8440913e-08 -389.00716 0 Loop time of 0.780532 on 1 procs for 908 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.000307024 -389.007156382 -389.007156382 Force two-norm initial, final = 0.845604 9.88614e-11 Force max component initial, final = 0.811337 9.46294e-11 Final line search alpha, max atom move = 1 9.46294e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61369 | 0.61369 | 0.61369 | 0.0 | 78.62 Neigh | 0.067879 | 0.067879 | 0.067879 | 0.0 | 8.70 Comm | 0.027207 | 0.027207 | 0.027207 | 0.0 | 3.49 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.11 Other | | 0.07073 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1172696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172696 -389.10037 -389.10037 -181.14802 44.324262 22.947242 -610.71556 -389.10037 0 1172700 -389.10238 -389.10238 -438.6791 -814.4577 -746.17358 244.59398 -389.10238 0 1172800 -389.10578 -389.10578 10.221139 -14.086746 1.8972884 42.852873 -389.10578 0 1172900 -389.10582 -389.10582 5.4575342 9.0996231 8.7857681 -1.5127887 -389.10582 0 1173000 -389.10582 -389.10582 -2.3407668 -1.1715 -0.77398492 -5.0768154 -389.10582 0 1173100 -389.10582 -389.10582 0.047201069 0.052491428 0.057411895 0.031699884 -389.10582 0 1173200 -389.10582 -389.10582 0.00064904879 -0.00033640718 -0.0026668975 0.004950451 -389.10582 0 1173300 -389.10582 -389.10582 0.00056194316 0.00049893336 0.00056171788 0.00062517825 -389.10582 0 1173400 -389.10582 -389.10582 -1.5305673e-08 -7.0570825e-07 1.0772625e-06 -4.1747124e-07 -389.10582 0 1173500 -389.10582 -389.10582 2.704376e-09 -1.035167e-09 1.5666546e-08 -6.5182507e-09 -389.10582 0 1173578 -389.10582 -389.10582 4.5244225e-09 1.0844923e-08 3.1342189e-09 -4.0587434e-10 -389.10582 0 Loop time of 0.817852 on 1 procs for 882 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 = -389.100369717 -389.105822078 -389.105822078 Force two-norm initial, final = 0.772417 1.66663e-11 Force max component initial, final = 0.736183 1.30657e-11 Final line search alpha, max atom move = 1 1.30657e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60442 | 0.60442 | 0.60442 | 0.0 | 73.90 Neigh | 0.1139 | 0.1139 | 0.1139 | 0.0 | 13.93 Comm | 0.028804 | 0.028804 | 0.028804 | 0.0 | 3.52 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00084949 | 0.00084949 | 0.00084949 | 0.0 | 0.10 Other | | 0.06971 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 274 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 : 1173578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173578 -389.19703 -389.19703 -158.76549 56.196687 17.248708 -549.74186 -389.19703 0 1173600 -389.20097 -389.20097 1.9953934 -8.2230491 49.24915 -35.039921 -389.20097 0 1173700 -389.20131 -389.20131 -2.4458864 -3.6758467 -0.23846126 -3.4233513 -389.20131 0 1173800 -389.20131 -389.20131 -0.48107083 -0.15950922 -1.0861831 -0.19752018 -389.20131 0 1173900 -389.20131 -389.20131 -0.050373313 -0.076494823 0.0080589466 -0.082684062 -389.20131 0 1174000 -389.20131 -389.20131 0.00070571933 0.00038125535 -0.00013448396 0.0018703866 -389.20131 0 1174100 -389.20131 -389.20131 0.00036153698 0.0002375576 0.00047074308 0.00037631027 -389.20131 0 1174200 -389.20131 -389.20131 -5.3285069e-08 2.035384e-07 -3.0664523e-07 -5.6748378e-08 -389.20131 0 1174300 -389.20131 -389.20131 4.2787346e-08 5.2587592e-08 3.7473638e-08 3.8300807e-08 -389.20131 0 1174339 -389.20131 -389.20131 2.7671185e-08 2.8297855e-08 3.5843022e-08 1.8872678e-08 -389.20131 0 Loop time of 0.624914 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.197028542 -389.201308865 -389.201308865 Force two-norm initial, final = 0.697149 5.9648e-11 Force max component initial, final = 0.662489 4.31799e-11 Final line search alpha, max atom move = 1 4.31799e-11 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52244 | 0.52244 | 0.52244 | 0.0 | 83.60 Neigh | 0.021762 | 0.021762 | 0.021762 | 0.0 | 3.48 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 3.14 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.03 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.06012 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174339 -389.28277 -389.28277 -182.27917 6.7498579 -19.425031 -534.16234 -389.28277 0 1174400 -389.28647 -389.28647 -26.501018 25.837136 -36.030886 -69.309305 -389.28647 0 1174500 -389.28658 -389.28658 -6.1511187 -6.6771091 -7.0484192 -4.7278276 -389.28658 0 1174600 -389.28658 -389.28658 1.0378237 2.0061675 2.487893 -1.3805895 -389.28658 0 1174700 -389.28659 -389.28659 0.028924173 0.068635344 -0.029550954 0.047688128 -389.28659 0 1174800 -389.28659 -389.28659 -0.09424359 -0.08173457 -0.10190852 -0.099087678 -389.28659 0 1174900 -389.28659 -389.28659 -0.024203075 -0.026362405 -0.024481739 -0.02176508 -389.28659 0 1175000 -389.28659 -389.28659 -0.0036981437 0.011410999 -0.0056103914 -0.016895039 -389.28659 0 1175100 -389.28659 -389.28659 0.00053550688 -0.0050205063 0.001255826 0.005371201 -389.28659 0 1175200 -389.28659 -389.28659 8.8104887e-08 -3.8330294e-09 1.7109287e-07 9.705482e-08 -389.28659 0 1175218 -389.28659 -389.28659 -1.9533106e-08 1.2317707e-06 -9.65311e-07 -3.2505898e-07 -389.28659 0 Loop time of 0.764103 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282766679 -389.286586302 -389.286586302 Force two-norm initial, final = 0.670925 1.96379e-09 Force max component initial, final = 0.643568 1.48329e-09 Final line search alpha, max atom move = 1 1.48329e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59051 | 0.59051 | 0.59051 | 0.0 | 77.28 Neigh | 0.079581 | 0.079581 | 0.079581 | 0.0 | 10.41 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 3.40 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.14 Other | | 0.0668 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 188 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 : 1175218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175218 -389.35417 -389.35417 -207.1764 -56.310965 -49.88611 -515.33214 -389.35417 0 1175300 -389.35747 -389.35747 4.5654316 7.6992272 7.8945999 -1.8975323 -389.35747 0 1175400 -389.35749 -389.35749 -4.4277268 -1.0655159 -8.1827105 -4.0349538 -389.35749 0 1175500 -389.35749 -389.35749 -2.8535966 -0.74069044 -1.6244815 -6.1956178 -389.35749 0 1175600 -389.3575 -389.3575 -1.5862955 -1.0023526 -2.1118143 -1.6447195 -389.3575 0 1175700 -389.3575 -389.3575 -0.35852156 -0.51886101 -0.14595077 -0.4107529 -389.3575 0 1175800 -389.3575 -389.3575 0.4201343 0.50279482 0.34169203 0.41591604 -389.3575 0 1175900 -389.3575 -389.3575 0.02327762 0.023144944 -0.032792721 0.079480636 -389.3575 0 1176000 -389.3575 -389.3575 -0.00013024011 -0.00023900231 -0.00031185386 0.00016013585 -389.3575 0 1176100 -389.3575 -389.3575 1.2906724e-05 1.8910953e-05 6.4408752e-06 1.3368344e-05 -389.3575 0 1176126 -389.3575 -389.3575 -1.6616299e-07 -1.0575155e-06 3.440381e-06 -2.8813545e-06 -389.3575 0 Loop time of 0.761953 on 1 procs for 908 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354169327 -389.35749947 -389.35749947 Force two-norm initial, final = 0.648894 5.57869e-09 Force max component initial, final = 0.620721 4.14234e-09 Final line search alpha, max atom move = 1 4.14234e-09 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62309 | 0.62309 | 0.62309 | 0.0 | 81.78 Neigh | 0.042617 | 0.042617 | 0.042617 | 0.0 | 5.59 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 3.22 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.03 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.11 Other | | 0.07065 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1176126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176126 -389.40794 -389.40794 -211.32429 -109.95019 -71.186665 -452.83601 -389.40794 0 1176200 -389.41028 -389.41028 19.743192 22.841689 19.978956 16.408931 -389.41028 0 1176300 -389.41038 -389.41038 -2.9493941 -2.528218 -4.2488729 -2.0710914 -389.41038 0 1176400 -389.41038 -389.41038 -0.1622409 -0.20279802 0.079788344 -0.36371302 -389.41038 0 1176500 -389.41038 -389.41038 -0.012601928 0.32301885 0.51616866 -0.87699329 -389.41038 0 1176600 -389.41038 -389.41038 0.13356102 0.19275374 0.17408191 0.033847416 -389.41038 0 1176700 -389.41038 -389.41038 0.0029263905 0.0014876913 0.0057801284 0.0015113518 -389.41038 0 1176800 -389.41038 -389.41038 -0.00068603926 -0.011608734 0.016272676 -0.0067220603 -389.41038 0 1176877 -389.41038 -389.41038 4.3432385e-05 0.0020664497 -0.00064184952 -0.001294303 -389.41038 0 Loop time of 0.631564 on 1 procs for 751 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 = -389.407944218 -389.410378703 -389.410378703 Force two-norm initial, final = 0.583085 3.18646e-06 Force max component initial, final = 0.545281 2.48724e-06 Final line search alpha, max atom move = 1 2.48724e-06 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50652 | 0.50652 | 0.50652 | 0.0 | 80.20 Neigh | 0.046235 | 0.046235 | 0.046235 | 0.0 | 7.32 Comm | 0.020684 | 0.020684 | 0.020684 | 0.0 | 3.28 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.11 Other | | 0.05725 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176877 -389.44048 -389.44048 -178.73936 -147.04913 -84.665917 -304.50303 -389.44048 0 1176900 -389.44143 -389.44143 -3.7302151 0.75206282 0.33638653 -12.279095 -389.44143 0 1177000 -389.44154 -389.44154 -1.782018 -2.9678119 -2.3096271 -0.068614915 -389.44154 0 1177100 -389.44154 -389.44154 -4.0909372 -6.2250058 -2.0817994 -3.9660063 -389.44154 0 1177200 -389.44154 -389.44154 -0.53178503 -0.87973496 0.67234055 -1.3879607 -389.44154 0 1177300 -389.44154 -389.44154 -1.316641 -0.99020478 -1.8595483 -1.10017 -389.44154 0 1177400 -389.44154 -389.44154 -0.52404026 -0.58087252 -0.50662737 -0.48462087 -389.44154 0 1177500 -389.44154 -389.44154 -0.2008134 -0.18834795 -0.21548717 -0.19860509 -389.44154 0 1177600 -389.44154 -389.44154 0.057797988 0.045784282 0.070396314 0.057213368 -389.44154 0 1177700 -389.44154 -389.44154 0.00039369606 0.0012457861 0.0028103636 -0.0028750615 -389.44154 0 1177743 -389.44154 -389.44154 -1.7706802e-05 -0.00035607846 -0.0001091561 0.00041211416 -389.44154 0 Loop time of 0.702114 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440479882 -389.441540771 -389.441540771 Force two-norm initial, final = 0.428199 6.72804e-07 Force max component initial, final = 0.366554 4.96122e-07 Final line search alpha, max atom move = 1 4.96122e-07 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58894 | 0.58894 | 0.58894 | 0.0 | 83.88 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 3.31 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 3.13 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.12 Other | | 0.06697 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177743 -389.44834 -389.44834 -87.711129 -149.2809 -64.941885 -48.910599 -389.44834 0 1177800 -389.44836 -389.44836 1.7393808 1.3639157 3.3752236 0.47900301 -389.44836 0 1177900 -389.44837 -389.44837 0.20817178 0.60443125 0.23381783 -0.21373373 -389.44837 0 1178000 -389.44837 -389.44837 0.29715333 0.38160726 0.085212384 0.42464035 -389.44837 0 1178100 -389.44837 -389.44837 0.077065768 -0.040007908 0.0030577278 0.26814748 -389.44837 0 1178200 -389.44837 -389.44837 0.00036970872 0.00061980349 -0.00034916583 0.00083848851 -389.44837 0 1178248 -389.44837 -389.44837 2.5781715e-05 3.8304465e-05 -6.2232171e-05 0.00010127285 -389.44837 0 Loop time of 0.409442 on 1 procs for 505 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 = -389.448343603 -389.448366225 -389.448366225 Force two-norm initial, final = 0.204654 3.34556e-07 Force max component initial, final = 0.179656 1.21863e-07 Final line search alpha, max atom move = 1 1.21863e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35337 | 0.35337 | 0.35337 | 0.0 | 86.30 Neigh | 0.0018468 | 0.0018468 | 0.0018468 | 0.0 | 0.45 Comm | 0.012529 | 0.012529 | 0.012529 | 0.0 | 3.06 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.03 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.12 Other | | 0.04111 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178248 -389.43126 -389.43126 13.677575 -105.89371 -17.826789 164.75323 -389.43126 0 1178300 -389.43168 -389.43168 -0.96431437 -15.983834 12.572793 0.51809806 -389.43168 0 1178400 -389.43169 -389.43169 -0.0053242842 0.0034282273 0.052416524 -0.071817604 -389.43169 0 1178500 -389.43169 -389.43169 0.29902992 0.17184268 0.28533407 0.43991299 -389.43169 0 1178600 -389.43169 -389.43169 -0.0016031147 0.0010823073 0.0026262893 -0.0085179408 -389.43169 0 1178700 -389.43169 -389.43169 -4.7599348e-06 -1.1702785e-05 -1.8886705e-05 1.6309686e-05 -389.43169 0 1178800 -389.43169 -389.43169 -1.3257564e-08 -2.2288208e-08 -3.0510433e-09 -1.4433441e-08 -389.43169 0 1178829 -389.43169 -389.43169 1.8767115e-08 -2.2258442e-09 3.3217428e-08 2.5309762e-08 -389.43169 0 Loop time of 0.452961 on 1 procs for 581 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 = -389.43125945 -389.431690517 -389.431690517 Force two-norm initial, final = 0.245936 6.21332e-11 Force max component initial, final = 0.198254 3.99734e-11 Final line search alpha, max atom move = 1 3.99734e-11 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3831 | 0.3831 | 0.3831 | 0.0 | 84.58 Neigh | 0.012701 | 0.012701 | 0.012701 | 0.0 | 2.80 Comm | 0.014061 | 0.014061 | 0.014061 | 0.0 | 3.10 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.12 Other | | 0.04245 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178829 -389.39499 -389.39499 96.332732 -36.949507 27.236352 298.71135 -389.39499 0 1178900 -389.39623 -389.39623 7.3921529 4.2452252 3.2828765 14.648357 -389.39623 0 1179000 -389.39624 -389.39624 -1.6038941 -3.2658596 -3.6228201 2.0769973 -389.39624 0 1179100 -389.39624 -389.39624 0.96777261 0.53578337 2.8091488 -0.44161436 -389.39624 0 1179200 -389.39624 -389.39624 0.016331039 0.025474913 0.031397817 -0.0078796129 -389.39624 0 1179300 -389.39624 -389.39624 0.0007361112 0.00054375327 0.001282799 0.00038178135 -389.39624 0 1179400 -389.39624 -389.39624 0.00031510766 0.00021090014 0.00029566804 0.00043875481 -389.39624 0 1179500 -389.39624 -389.39624 6.6102539e-06 3.5291821e-06 8.9684481e-06 7.3331315e-06 -389.39624 0 1179600 -389.39624 -389.39624 1.3350711e-08 -1.3886658e-08 -1.5767749e-07 2.1161628e-07 -389.39624 0 1179631 -389.39624 -389.39624 -9.3275446e-09 -4.4408931e-09 -9.9471723e-09 -1.3594568e-08 -389.39624 0 Loop time of 0.632556 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.394993111 -389.396241376 -389.396241376 Force two-norm initial, final = 0.38288 2.46475e-11 Force max component initial, final = 0.359459 1.63562e-11 Final line search alpha, max atom move = 1 1.63562e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52195 | 0.52195 | 0.52195 | 0.0 | 82.51 Neigh | 0.02932 | 0.02932 | 0.02932 | 0.0 | 4.64 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 3.25 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.12 Other | | 0.05982 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 76 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1179631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179631 -389.34542 -389.34542 124.43316 0.91033978 39.764859 332.62428 -389.34542 0 1179700 -389.34712 -389.34712 0.35176812 1.2089201 -3.0339522 2.8803364 -389.34712 0 1179800 -389.34713 -389.34713 -0.48491376 0.52824524 -0.67478979 -1.3081967 -389.34713 0 1179900 -389.34714 -389.34714 -3.1607516 -1.8997308 -3.5093973 -4.0731267 -389.34714 0 1180000 -389.34714 -389.34714 0.26128892 0.62520879 0.25281821 -0.094160229 -389.34714 0 1180100 -389.34714 -389.34714 0.01154869 0.0098578654 0.012471388 0.012316817 -389.34714 0 1180200 -389.34714 -389.34714 -0.0048991839 -0.0048031377 -0.0055741151 -0.004320299 -389.34714 0 1180300 -389.34714 -389.34714 0.00011787228 0.00013749689 0.00010995884 0.00010616112 -389.34714 0 1180400 -389.34714 -389.34714 -2.6093825e-07 -2.9442691e-07 -5.0540073e-07 1.7012887e-08 -389.34714 0 1180500 -389.34714 -389.34714 1.6496357e-08 1.2313849e-08 1.9651817e-08 1.7523404e-08 -389.34714 0 1180600 -389.34714 -389.34714 3.295233e-09 1.7732454e-09 6.1381613e-09 1.9742923e-09 -389.34714 0 1180604 -389.34714 -389.34714 8.7715978e-09 2.4147627e-08 -1.1604661e-09 3.3276323e-09 -389.34714 0 Loop time of 0.781476 on 1 procs for 973 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 = -389.345423431 -389.347137082 -389.347137082 Force two-norm initial, final = 0.429586 2.95207e-11 Force max component initial, final = 0.400315 2.90692e-11 Final line search alpha, max atom move = 1 2.90692e-11 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65517 | 0.65517 | 0.65517 | 0.0 | 83.84 Neigh | 0.026628 | 0.026628 | 0.026628 | 0.0 | 3.41 Comm | 0.024612 | 0.024612 | 0.024612 | 0.0 | 3.15 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.13 Other | | 0.07385 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 68 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180604 -389.28723 -389.28723 104.26795 -22.499371 24.222599 311.08062 -389.28723 0 1180700 -389.28898 -389.28898 2.0713872 -2.1078926 3.7322733 4.5897809 -389.28898 0 1180800 -389.28898 -389.28898 -0.024110587 0.16133688 -0.18441528 -0.049253367 -389.28898 0 1180900 -389.28898 -389.28898 -0.047052097 -0.036808584 -0.084534757 -0.019812949 -389.28898 0 1181000 -389.28898 -389.28898 0.0047666529 0.0046692531 0.0027021316 0.0069285741 -389.28898 0 1181100 -389.28898 -389.28898 1.5083879e-05 1.4990842e-05 1.4760359e-05 1.5500436e-05 -389.28898 0 1181176 -389.28898 -389.28898 1.099901e-08 -2.0743684e-08 -1.3752746e-08 6.7493461e-08 -389.28898 0 Loop time of 0.468833 on 1 procs for 572 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.287226643 -389.288983696 -389.288983696 Force two-norm initial, final = 0.407361 8.72449e-11 Force max component initial, final = 0.374441 8.12286e-11 Final line search alpha, max atom move = 1 8.12286e-11 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38891 | 0.38891 | 0.38891 | 0.0 | 82.95 Neigh | 0.019601 | 0.019601 | 0.019601 | 0.0 | 4.18 Comm | 0.015014 | 0.015014 | 0.015014 | 0.0 | 3.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.12 Other | | 0.04465 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181176 -389.22584 -389.22584 106.43597 -5.1037906 8.5621205 315.84958 -389.22584 0 1181200 -389.22748 -389.22748 -5.0069538 -21.026717 8.3346705 -2.3288153 -389.22748 0 1181300 -389.22758 -389.22758 -0.77701633 -0.76936045 -2.1742011 0.6125126 -389.22758 0 1181400 -389.22758 -389.22758 -0.14337802 -0.17724363 0.011153261 -0.26404368 -389.22758 0 1181500 -389.22758 -389.22758 -0.19115192 -0.23983414 -0.11980138 -0.21382023 -389.22758 0 1181600 -389.22758 -389.22758 0.053983728 0.051801395 0.054891291 0.055258498 -389.22758 0 1181700 -389.22758 -389.22758 -6.438999e-05 -6.6859196e-05 -6.6345152e-05 -5.9965623e-05 -389.22758 0 1181800 -389.22758 -389.22758 -1.6219971e-07 -1.7132501e-07 -1.6187261e-07 -1.534015e-07 -389.22758 0 1181900 -389.22758 -389.22758 -1.2892325e-08 -1.3544424e-08 -2.464901e-08 -4.8354077e-10 -389.22758 0 1182000 -389.22758 -389.22758 2.5911769e-09 1.0414961e-09 6.998747e-09 -2.6671235e-10 -389.22758 0 1182009 -389.22758 -389.22758 -3.3842823e-09 -2.7983365e-09 -2.7715539e-09 -4.5829565e-09 -389.22758 0 Loop time of 0.673916 on 1 procs for 833 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 = -389.225843214 -389.227583447 -389.227583447 Force two-norm initial, final = 0.40949 7.52736e-12 Force max component initial, final = 0.380227 5.51629e-12 Final line search alpha, max atom move = 1 5.51629e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56513 | 0.56513 | 0.56513 | 0.0 | 83.86 Neigh | 0.022689 | 0.022689 | 0.022689 | 0.0 | 3.37 Comm | 0.021139 | 0.021139 | 0.021139 | 0.0 | 3.14 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.11 Other | | 0.06402 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182009 -389.16853 -389.16853 155.47457 101.51607 -5.9349655 370.84261 -389.16853 0 1182100 -389.17032 -389.17032 9.6030435 14.475678 3.2384247 11.095028 -389.17032 0 1182200 -389.17033 -389.17033 0.49416066 0.19368135 0.40806274 0.88073789 -389.17033 0 1182300 -389.17033 -389.17033 0.17402246 -0.038098838 0.25955065 0.30061556 -389.17033 0 1182400 -389.17033 -389.17033 -0.0097378892 0.0023125883 -0.030659136 -0.00086711993 -389.17033 0 1182500 -389.17033 -389.17033 0.010867611 0.011253768 0.010859618 0.010489446 -389.17033 0 1182600 -389.17033 -389.17033 -0.0030392535 -0.0027204333 -0.003270812 -0.0031265153 -389.17033 0 1182700 -389.17033 -389.17033 7.3448141e-06 2.5797757e-06 2.1274948e-05 -1.8202816e-06 -389.17033 0 1182800 -389.17033 -389.17033 -1.6900662e-06 -1.1385022e-06 -2.3269576e-06 -1.6047387e-06 -389.17033 0 1182900 -389.17033 -389.17033 -2.3527527e-08 -4.0652811e-08 -5.5660581e-08 2.573081e-08 -389.17033 0 1182963 -389.17033 -389.17033 -5.2247802e-09 -2.6476719e-09 -6.8407283e-09 -6.1859405e-09 -389.17033 0 Loop time of 0.787017 on 1 procs for 954 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168534312 -389.170326699 -389.170326699 Force two-norm initial, final = 0.484508 1.31397e-11 Force max component initial, final = 0.44649 8.23958e-12 Final line search alpha, max atom move = 1 8.23958e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66013 | 0.66013 | 0.66013 | 0.0 | 83.88 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 3.19 Comm | 0.024682 | 0.024682 | 0.024682 | 0.0 | 3.14 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.12 Other | | 0.07593 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1182963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182963 -389.12006 -389.12006 156.94477 129.50139 -18.444627 359.77754 -389.12006 0 1183000 -389.12126 -389.12126 1.9250829 2.5832604 2.9705772 0.22141119 -389.12126 0 1183100 -389.12133 -389.12133 -0.84495557 -1.9087533 -1.1235114 0.49739795 -389.12133 0 1183200 -389.12133 -389.12133 -0.11369343 -0.12006087 0.092267113 -0.31328653 -389.12133 0 1183300 -389.12133 -389.12133 -0.11284003 0.06784011 -0.054221129 -0.35213909 -389.12133 0 1183400 -389.12133 -389.12133 -0.0012523331 0.0050255918 -0.0095355019 0.00075291063 -389.12133 0 1183500 -389.12133 -389.12133 -2.5847753e-05 -2.773438e-05 -8.7792977e-06 -4.102958e-05 -389.12133 0 1183600 -389.12133 -389.12133 -4.6626722e-07 -4.8654373e-07 -4.3696396e-07 -4.7529397e-07 -389.12133 0 1183700 -389.12133 -389.12133 6.8957057e-09 5.4780683e-09 7.2592031e-09 7.9498456e-09 -389.12133 0 1183800 -389.12133 -389.12133 9.2670068e-10 1.034252e-09 3.3751249e-10 1.4083375e-09 -389.12133 0 1183882 -389.12133 -389.12133 2.2274331e-09 3.3474422e-09 7.2055818e-10 2.6142989e-09 -389.12133 0 Loop time of 0.733473 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.120061528 -389.121327018 -389.121327018 Force two-norm initial, final = 0.473163 5.23811e-12 Force max component initial, final = 0.433259 4.03146e-12 Final line search alpha, max atom move = 1 4.03146e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61149 | 0.61149 | 0.61149 | 0.0 | 83.37 Neigh | 0.029231 | 0.029231 | 0.029231 | 0.0 | 3.99 Comm | 0.023374 | 0.023374 | 0.023374 | 0.0 | 3.19 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.11 Other | | 0.06841 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 68 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 : 1183882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183882 -389.08264 -389.08264 142.05439 104.74778 -4.565963 325.98134 -389.08264 0 1183900 -389.08328 -389.08328 -18.677944 -13.955511 -19.810064 -22.268257 -389.08328 0 1184000 -389.08342 -389.08342 0.26237582 -0.52744195 0.0043984319 1.310171 -389.08342 0 1184100 -389.08342 -389.08342 0.047957089 0.047297994 0.057463013 0.039110259 -389.08342 0 1184200 -389.08342 -389.08342 0.0050285337 0.0058888641 0.0044693442 0.0047273927 -389.08342 0 1184300 -389.08342 -389.08342 -8.0261311e-07 -5.6924464e-07 -1.2735896e-06 -5.6500511e-07 -389.08342 0 1184400 -389.08342 -389.08342 5.0411724e-09 6.9005605e-09 3.6069859e-09 4.6159707e-09 -389.08342 0 1184414 -389.08342 -389.08342 1.7392259e-09 5.06662e-09 -5.6098711e-11 2.071563e-10 -389.08342 0 Loop time of 0.456735 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.082644218 -389.083422054 -389.083422054 Force two-norm initial, final = 0.418425 8.73719e-12 Force max component initial, final = 0.392647 6.10342e-12 Final line search alpha, max atom move = 1 6.10342e-12 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37443 | 0.37443 | 0.37443 | 0.0 | 81.98 Neigh | 0.02337 | 0.02337 | 0.02337 | 0.0 | 5.12 Comm | 0.014656 | 0.014656 | 0.014656 | 0.0 | 3.21 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.03 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.12 Other | | 0.04361 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1184414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184414 -389.05779 -389.05779 137.33534 91.397537 12.588587 308.0199 -389.05779 0 1184500 -389.05832 -389.05832 2.9730231 0.62638142 4.5344532 3.7582345 -389.05832 0 1184600 -389.05833 -389.05833 1.1928819 1.5520834 1.4816947 0.54486742 -389.05833 0 1184700 -389.05833 -389.05833 0.29620011 0.63599839 -0.99832953 1.2509315 -389.05833 0 1184800 -389.05833 -389.05833 0.13638354 -0.019979012 0.13825422 0.29087542 -389.05833 0 1184900 -389.05833 -389.05833 -0.020129767 0.020952564 -0.018976165 -0.062365701 -389.05833 0 1185000 -389.05833 -389.05833 0.0021517359 0.0012938041 0.0018648406 0.0032965629 -389.05833 0 1185100 -389.05833 -389.05833 -0.0010315847 -0.0010151994 -0.00095795397 -0.0011216006 -389.05833 0 1185200 -389.05833 -389.05833 -1.1401187e-07 -2.0596103e-06 1.9079377e-06 -1.9036302e-07 -389.05833 0 1185298 -389.05833 -389.05833 1.6100392e-09 1.2384775e-09 3.1799896e-09 4.1165036e-10 -389.05833 0 Loop time of 0.68156 on 1 procs for 884 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05778768 -389.05832758 -389.05832758 Force two-norm initial, final = 0.390379 5.33407e-12 Force max component initial, final = 0.371086 3.83238e-12 Final line search alpha, max atom move = 1 3.83238e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56851 | 0.56851 | 0.56851 | 0.0 | 83.41 Neigh | 0.027137 | 0.027137 | 0.027137 | 0.0 | 3.98 Comm | 0.021365 | 0.021365 | 0.021365 | 0.0 | 3.13 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.11 Other | | 0.06364 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1185298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185298 -389.04363 -389.04363 147.43055 85.031369 25.108875 332.15141 -389.04363 0 1185300 -389.0437 -389.0437 -5.9402404 -0.62662868 -2.3343664 -14.859726 -389.0437 0 1185400 -389.0442 -389.0442 -7.0160524 -6.4293642 -8.1806448 -6.4381483 -389.0442 0 1185500 -389.0442 -389.0442 0.30367191 0.16850331 0.31335486 0.42915757 -389.0442 0 1185600 -389.0442 -389.0442 -0.0037158994 -0.00062129884 -0.0082522756 -0.0022741238 -389.0442 0 1185700 -389.0442 -389.0442 -1.7583407e-08 -1.5388416e-08 1.4040212e-08 -5.1402017e-08 -389.0442 0 1185749 -389.0442 -389.0442 3.4663474e-07 6.2827356e-07 1.3922692e-07 2.7240373e-07 -389.0442 0 Loop time of 0.358836 on 1 procs for 451 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 = -389.043631758 -389.044201973 -389.044201973 Force two-norm initial, final = 0.416471 8.87572e-10 Force max component initial, final = 0.400233 7.57188e-10 Final line search alpha, max atom move = 1 7.57188e-10 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28947 | 0.28947 | 0.28947 | 0.0 | 80.67 Neigh | 0.023233 | 0.023233 | 0.023233 | 0.0 | 6.47 Comm | 0.012068 | 0.012068 | 0.012068 | 0.0 | 3.36 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.08 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.11 Other | | 0.03337 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 64 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185749 -389.03971 -389.03971 147.95379 59.832479 35.67228 348.35662 -389.03971 0 1185800 -389.04029 -389.04029 -4.7115052 -6.2637449 -2.0517757 -5.8189951 -389.04029 0 1185900 -389.04032 -389.04032 0.17691728 -0.7292908 -0.50087825 1.7609209 -389.04032 0 1186000 -389.04032 -389.04032 0.080853059 0.027684557 -0.30066029 0.51553492 -389.04032 0 1186100 -389.04032 -389.04032 0.19702661 0.069864301 -0.0086292684 0.52984481 -389.04032 0 1186200 -389.04032 -389.04032 0.210595 0.22524626 0.21261657 0.19392217 -389.04032 0 1186300 -389.04032 -389.04032 1.3357161e-05 5.2477405e-06 2.7136022e-05 7.6877193e-06 -389.04032 0 1186400 -389.04032 -389.04032 -1.1350574e-07 -1.4330943e-06 1.7441908e-06 -6.5161381e-07 -389.04032 0 1186500 -389.04032 -389.04032 -9.1759673e-10 -3.5196349e-09 3.2539279e-08 -3.1772434e-08 -389.04032 0 1186538 -389.04032 -389.04032 2.6130861e-09 1.4576494e-08 -2.0206318e-09 -4.7166044e-09 -389.04032 0 Loop time of 0.605072 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.039705618 -389.040319884 -389.040319884 Force two-norm initial, final = 0.430199 2.26157e-11 Force max component initial, final = 0.419843 1.75717e-11 Final line search alpha, max atom move = 1 1.75717e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5059 | 0.5059 | 0.5059 | 0.0 | 83.61 Neigh | 0.022266 | 0.022266 | 0.022266 | 0.0 | 3.68 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 3.31 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.12 Other | | 0.05602 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186538 -389.04741 -389.04741 142.64174 46.243459 51.072542 330.60923 -389.04741 0 1186600 -389.04794 -389.04794 -3.3989556 -4.6823303 -1.7487299 -3.7658065 -389.04794 0 1186700 -389.04797 -389.04797 1.8649252 1.8856425 1.7711582 1.9379749 -389.04797 0 1186800 -389.04797 -389.04797 0.068999129 -0.10953579 0.18140998 0.1351232 -389.04797 0 1186900 -389.04797 -389.04797 0.0018187963 0.0021298241 0.01762816 -0.014301595 -389.04797 0 1187000 -389.04797 -389.04797 0.00026594158 0.00023981796 0.00023554503 0.00032246176 -389.04797 0 1187100 -389.04797 -389.04797 1.2980569e-05 2.7339062e-05 6.0984928e-05 -4.9382282e-05 -389.04797 0 1187200 -389.04797 -389.04797 1.4690531e-06 1.1103887e-06 1.7633086e-06 1.5334619e-06 -389.04797 0 1187300 -389.04797 -389.04797 5.4903965e-09 -2.4567207e-08 2.7511365e-08 1.3527032e-08 -389.04797 0 1187316 -389.04797 -389.04797 -1.359947e-08 -1.2854386e-08 -1.9986375e-08 -7.9576505e-09 -389.04797 0 Loop time of 0.632645 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.047413512 -389.047968616 -389.047968616 Force two-norm initial, final = 0.408808 3.05506e-11 Force max component initial, final = 0.398536 2.41002e-11 Final line search alpha, max atom move = 1 2.41002e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53012 | 0.53012 | 0.53012 | 0.0 | 83.79 Neigh | 0.018581 | 0.018581 | 0.018581 | 0.0 | 2.94 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 3.30 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.02 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.12 Other | | 0.0622 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1187316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187316 -389.06745 -389.06745 85.912974 -36.228543 70.467051 223.50041 -389.06745 0 1187400 -389.06771 -389.06771 9.1669869 4.6195045 6.9583108 15.923145 -389.06771 0 1187500 -389.06771 -389.06771 0.05349751 0.4855864 -0.27243055 -0.05266332 -389.06771 0 1187600 -389.06771 -389.06771 0.00053783755 0.0002677439 0.0013003529 4.5415816e-05 -389.06771 0 1187700 -389.06771 -389.06771 0.0002200075 0.0002210669 0.00022235628 0.00021659932 -389.06771 0 1187800 -389.06771 -389.06771 7.3056794e-09 1.1091398e-08 3.9836524e-09 6.8419876e-09 -389.06771 0 1187821 -389.06771 -389.06771 -3.0398172e-09 -4.0479114e-09 -3.1917602e-09 -1.8797802e-09 -389.06771 0 Loop time of 0.419162 on 1 procs for 505 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 = -389.067454305 -389.0677141 -389.0677141 Force two-norm initial, final = 0.28798 1.33299e-11 Force max component initial, final = 0.269476 4.8819e-12 Final line search alpha, max atom move = 1 4.8819e-12 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34397 | 0.34397 | 0.34397 | 0.0 | 82.06 Neigh | 0.020186 | 0.020186 | 0.020186 | 0.0 | 4.82 Comm | 0.014163 | 0.014163 | 0.014163 | 0.0 | 3.38 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.12 Other | | 0.04021 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187821 -389.09609 -389.09609 26.252181 -113.51665 89.044809 103.22838 -389.09609 0 1187900 -389.09636 -389.09636 -0.039941372 0.37222802 -0.10968585 -0.38236629 -389.09636 0 1188000 -389.09636 -389.09636 0.10768078 0.09172761 0.12024806 0.11106668 -389.09636 0 1188100 -389.09636 -389.09636 -7.6607331e-05 -4.7997461e-05 -8.3948667e-05 -9.7875864e-05 -389.09636 0 1188168 -389.09636 -389.09636 -3.7094447e-05 -4.0612373e-05 -3.075451e-05 -3.9916459e-05 -389.09636 0 Loop time of 0.276153 on 1 procs for 347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.096094 -389.096361153 -389.096361153 Force two-norm initial, final = 0.222014 7.82301e-08 Force max component initial, final = 0.136884 4.89851e-08 Final line search alpha, max atom move = 1 4.89851e-08 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22798 | 0.22798 | 0.22798 | 0.0 | 82.56 Neigh | 0.012549 | 0.012549 | 0.012549 | 0.0 | 4.54 Comm | 0.0093162 | 0.0093162 | 0.0093162 | 0.0 | 3.37 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.11 Other | | 0.02595 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188168 -389.13093 -389.13093 -8.8047761 -130.8265 102.39781 2.0143564 -389.13093 0 1188200 -389.13147 -389.13147 0.51966393 1.5362177 2.1879567 -2.1651826 -389.13147 0 1188300 -389.13147 -389.13147 0.056882869 0.13744732 -0.048857887 0.082059177 -389.13147 0 1188392 -389.13147 -389.13147 0.041384529 0.095042977 0.023298553 0.0058120581 -389.13147 0 Loop time of 0.17943 on 1 procs for 224 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 = -389.130934883 -389.131469166 -389.131469166 Force two-norm initial, final = 0.217423 0.000144851 Force max component initial, final = 0.15776 0.000114633 Final line search alpha, max atom move = 1 0.000114633 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14801 | 0.14801 | 0.14801 | 0.0 | 82.49 Neigh | 0.0081217 | 0.0081217 | 0.0081217 | 0.0 | 4.53 Comm | 0.0060792 | 0.0060792 | 0.0060792 | 0.0 | 3.39 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.02 Modify | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.11 Other | | 0.01699 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188392 -389.17095 -389.17095 -52.458561 -131.89892 89.452166 -114.92893 -389.17095 0 1188400 -389.17193 -389.17193 111.82456 70.661839 172.76521 92.046615 -389.17193 0 1188500 -389.17205 -389.17205 -2.8584008 -0.99839093 -2.8869079 -4.6899035 -389.17205 0 1188600 -389.17205 -389.17205 0.13131805 0.41517056 -0.4902352 0.46901879 -389.17205 0 1188700 -389.17205 -389.17205 1.0296933 0.58726521 1.6985081 0.8033066 -389.17205 0 1188800 -389.17205 -389.17205 -0.025807738 -0.025966506 -0.033886341 -0.017570367 -389.17205 0 1188883 -389.17205 -389.17205 6.9264907e-05 -9.029228e-05 6.5962384e-05 0.00023212462 -389.17205 0 Loop time of 0.381593 on 1 procs for 491 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.170953532 -389.172051805 -389.172051805 Force two-norm initial, final = 0.261806 3.16411e-07 Force max component initial, final = 0.159046 2.79906e-07 Final line search alpha, max atom move = 1 2.79906e-07 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32268 | 0.32268 | 0.32268 | 0.0 | 84.56 Neigh | 0.0082095 | 0.0082095 | 0.0082095 | 0.0 | 2.15 Comm | 0.013202 | 0.013202 | 0.013202 | 0.0 | 3.46 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.12 Other | | 0.03697 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1188883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188883 -389.21434 -389.21434 -71.362128 -96.219494 57.364206 -175.2311 -389.21434 0 1188900 -389.2155 -389.2155 -45.075718 -30.951165 -75.756484 -28.519505 -389.2155 0 1189000 -389.21559 -389.21559 0.49213445 -1.7955952 -2.7191885 5.9911871 -389.21559 0 1189100 -389.21559 -389.21559 0.15222231 -0.58213321 -0.29646322 1.3352634 -389.21559 0 1189200 -389.21559 -389.21559 0.011161248 -0.08498135 0.015704544 0.10276055 -389.21559 0 1189300 -389.21559 -389.21559 -2.2471785e-05 -0.0013534874 0.0018564691 -0.00057039703 -389.21559 0 1189400 -389.21559 -389.21559 -1.4691801e-05 -0.00020177912 -9.4938144e-05 0.00025264186 -389.21559 0 1189500 -389.21559 -389.21559 -4.2471269e-06 -9.2734978e-07 -7.515728e-06 -4.2983028e-06 -389.21559 0 1189600 -389.21559 -389.21559 -3.2464914e-09 -4.1520763e-09 -1.441839e-09 -4.145559e-09 -389.21559 0 1189700 -389.21559 -389.21559 1.6440498e-10 -3.8836951e-09 -2.0579001e-09 6.4348101e-09 -389.21559 0 1189702 -389.21559 -389.21559 -5.3906352e-10 4.3713137e-09 1.5462541e-09 -7.5347584e-09 -389.21559 0 Loop time of 0.653901 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214337915 -389.215589091 -389.215589091 Force two-norm initial, final = 0.274724 1.13825e-11 Force max component initial, final = 0.211272 9.08517e-12 Final line search alpha, max atom move = 1 9.08517e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52835 | 0.52835 | 0.52835 | 0.0 | 80.80 Neigh | 0.042184 | 0.042184 | 0.042184 | 0.0 | 6.45 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 3.42 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.11 Other | | 0.06008 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1189702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189702 -389.25701 -389.25701 -85.643115 -65.277707 22.171772 -213.82341 -389.25701 0 1189800 -389.25817 -389.25817 -5.648399 -17.835145 -3.9004174 4.7903651 -389.25817 0 1189900 -389.25818 -389.25818 -1.648947 -1.4687052 -1.8164491 -1.6616867 -389.25818 0 1190000 -389.25818 -389.25818 0.028342742 0.019202966 0.057147562 0.0086776989 -389.25818 0 1190100 -389.25818 -389.25818 -0.0013036541 -0.018497684 0.019930508 -0.0053437872 -389.25818 0 1190200 -389.25818 -389.25818 -4.0761382e-05 1.0409712e-05 4.2133698e-05 -0.00017482756 -389.25818 0 1190276 -389.25818 -389.25818 -0.00016992107 -0.00019184907 -0.00014843474 -0.00016947939 -389.25818 0 Loop time of 0.483026 on 1 procs for 574 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 = -389.257008877 -389.258178757 -389.258178757 Force two-norm initial, final = 0.288562 3.60267e-07 Force max component initial, final = 0.257762 2.31237e-07 Final line search alpha, max atom move = 1 2.31237e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37351 | 0.37351 | 0.37351 | 0.0 | 77.33 Neigh | 0.047606 | 0.047606 | 0.047606 | 0.0 | 9.86 Comm | 0.016932 | 0.016932 | 0.016932 | 0.0 | 3.51 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.11 Other | | 0.04437 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190276 -389.29499 -389.29499 -68.70356 4.8759372 7.0539339 -218.04055 -389.29499 0 1190300 -389.29575 -389.29575 -19.80039 -18.283555 -21.094783 -20.022833 -389.29575 0 1190400 -389.29583 -389.29583 -1.0201956 -1.1090598 -0.92656008 -1.0249667 -389.29583 0 1190500 -389.29583 -389.29583 0.27279354 0.12721588 0.47701752 0.21414721 -389.29583 0 1190600 -389.29583 -389.29583 0.051477266 -0.029738399 0.20375852 -0.019588323 -389.29583 0 1190700 -389.29583 -389.29583 -0.0022597645 -0.027322181 0.012534635 0.0080082523 -389.29583 0 1190800 -389.29583 -389.29583 2.2430146e-06 7.17875e-05 -8.4768147e-05 1.9709691e-05 -389.29583 0 1190900 -389.29583 -389.29583 2.6430644e-08 -1.2897749e-07 8.6391291e-08 1.2187814e-07 -389.29583 0 1190966 -389.29583 -389.29583 8.7792189e-09 1.193144e-08 4.4435533e-09 9.9626639e-09 -389.29583 0 Loop time of 0.518411 on 1 procs for 690 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 = -389.294992283 -389.295833004 -389.295833004 Force two-norm initial, final = 0.273452 2.3001e-11 Force max component initial, final = 0.262799 1.43772e-11 Final line search alpha, max atom move = 1 1.43772e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42987 | 0.42987 | 0.42987 | 0.0 | 82.92 Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 4.25 Comm | 0.016826 | 0.016826 | 0.016826 | 0.0 | 3.25 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.03 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.12 Other | | 0.04894 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190966 -389.3231 -389.3231 -27.190786 93.893505 8.9836348 -184.4495 -389.3231 0 1191000 -389.32344 -389.32344 -27.417889 -35.02584 -29.933444 -17.294384 -389.32344 0 1191100 -389.32348 -389.32348 11.333532 11.635937 11.851361 10.513298 -389.32348 0 1191200 -389.32349 -389.32349 -0.54522861 0.27554546 0.56129499 -2.4725263 -389.32349 0 1191300 -389.32349 -389.32349 -0.081025923 -0.27116688 -0.31863594 0.34672505 -389.32349 0 1191400 -389.32349 -389.32349 0.0046961165 0.0057328357 0.0048278546 0.0035276593 -389.32349 0 1191500 -389.32349 -389.32349 0.0002448881 -0.00010653494 0.00032824206 0.00051295718 -389.32349 0 1191600 -389.32349 -389.32349 1.9815312e-06 -3.3362964e-05 1.0381655e-05 2.8925903e-05 -389.32349 0 1191700 -389.32349 -389.32349 4.7480317e-08 -2.3925014e-07 2.0970407e-07 1.7198702e-07 -389.32349 0 1191800 -389.32349 -389.32349 4.8641811e-09 4.6933677e-09 5.3416468e-09 4.5575288e-09 -389.32349 0 1191820 -389.32349 -389.32349 2.6853365e-09 1.4990282e-08 -1.1708246e-08 4.7739733e-09 -389.32349 0 Loop time of 0.723417 on 1 procs for 854 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323096484 -389.323485824 -389.323485824 Force two-norm initial, final = 0.252913 2.42519e-11 Force max component initial, final = 0.222279 1.80597e-11 Final line search alpha, max atom move = 1 1.80597e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55643 | 0.55643 | 0.55643 | 0.0 | 76.92 Neigh | 0.075568 | 0.075568 | 0.075568 | 0.0 | 10.45 Comm | 0.025319 | 0.025319 | 0.025319 | 0.0 | 3.50 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.11 Other | | 0.06515 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 188 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 : 1191820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191820 -389.33612 -389.33612 0.39138525 141.47887 13.598997 -153.90371 -389.33612 0 1191900 -389.33629 -389.33629 -0.40414788 -0.88603116 -0.26053914 -0.065873323 -389.33629 0 1192000 -389.33629 -389.33629 0.021952938 0.017865239 0.018791984 0.029201592 -389.33629 0 1192100 -389.33629 -389.33629 0.00036297312 -0.0021018453 -0.0015015323 0.004692297 -389.33629 0 1192200 -389.33629 -389.33629 -1.0216991e-07 -9.963827e-05 -5.8207657e-05 0.00015753942 -389.33629 0 1192300 -389.33629 -389.33629 -6.7183635e-06 -4.1665049e-07 -9.5319058e-06 -1.0206534e-05 -389.33629 0 1192399 -389.33629 -389.33629 2.6176072e-09 2.1880203e-09 2.6921791e-09 2.9726221e-09 -389.33629 0 Loop time of 0.423592 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336122456 -389.336289948 -389.336289948 Force two-norm initial, final = 0.253017 5.94028e-12 Force max component initial, final = 0.185454 3.58292e-12 Final line search alpha, max atom move = 1 3.58292e-12 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36251 | 0.36251 | 0.36251 | 0.0 | 85.58 Neigh | 0.0055559 | 0.0055559 | 0.0055559 | 0.0 | 1.31 Comm | 0.013384 | 0.013384 | 0.013384 | 0.0 | 3.16 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.12 Other | | 0.04152 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192399 -389.33032 -389.33032 -1.2234382 113.6482 12.157413 -129.47592 -389.33032 0 1192400 -389.33035 -389.33035 0.77817218 2.0996493 -1.0301637 1.2650309 -389.33035 0 1192500 -389.33045 -389.33045 -10.314581 -9.9774914 -10.652762 -10.31349 -389.33045 0 1192600 -389.33045 -389.33045 -0.79655198 -0.50797819 -0.6339214 -1.2477563 -389.33045 0 1192700 -389.33045 -389.33045 -0.056426097 0.01623231 0.071598367 -0.25710897 -389.33045 0 1192800 -389.33045 -389.33045 -0.14296178 -0.17960366 -0.15167021 -0.097611476 -389.33045 0 1192900 -389.33045 -389.33045 -1.3150768e-05 5.5670317e-05 3.7194577e-05 -0.0001323172 -389.33045 0 1193000 -389.33045 -389.33045 -4.1573469e-05 -4.6510371e-05 -6.8667846e-05 -9.5421903e-06 -389.33045 0 1193100 -389.33045 -389.33045 1.1728243e-06 1.2589224e-06 1.0350089e-06 1.2245417e-06 -389.33045 0 1193185 -389.33045 -389.33045 -1.9657574e-08 -2.6258164e-08 -9.4110991e-09 -2.330346e-08 -389.33045 0 Loop time of 0.652953 on 1 procs for 786 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330317734 -389.330450538 -389.330450538 Force two-norm initial, final = 0.210445 4.6098e-11 Force max component initial, final = 0.156016 3.16344e-11 Final line search alpha, max atom move = 1 3.16344e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51898 | 0.51898 | 0.51898 | 0.0 | 79.48 Neigh | 0.049464 | 0.049464 | 0.049464 | 0.0 | 7.58 Comm | 0.022251 | 0.022251 | 0.022251 | 0.0 | 3.41 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.11 Other | | 0.06138 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 106 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193185 -389.30393 -389.30393 4.7647823 62.508058 -6.4628429 -41.750868 -389.30393 0 1193200 -389.30428 -389.30428 -0.85851859 -1.4013742 -0.37553017 -0.79865137 -389.30428 0 1193300 -389.30428 -389.30428 -0.051448216 0.017457677 -0.17808043 0.006278101 -389.30428 0 1193400 -389.30428 -389.30428 -0.0082793127 -0.015926169 0.085763565 -0.094675334 -389.30428 0 1193500 -389.30428 -389.30428 0.025512286 0.0074125042 0.0114628 0.057661553 -389.30428 0 1193600 -389.30428 -389.30428 -0.00094962514 -0.00102362 -0.00099774101 -0.00082751437 -389.30428 0 1193700 -389.30428 -389.30428 3.625657e-08 3.5810617e-08 4.1710303e-08 3.124879e-08 -389.30428 0 1193800 -389.30428 -389.30428 -2.1708974e-09 -3.1591977e-09 9.4605171e-10 -4.2995461e-09 -389.30428 0 1193811 -389.30428 -389.30428 -5.6688602e-09 4.0996097e-09 1.3777776e-10 -2.1243968e-08 -389.30428 0 Loop time of 0.473878 on 1 procs for 626 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303934586 -389.304281972 -389.304281972 Force two-norm initial, final = 0.117636 2.62525e-11 Force max component initial, final = 0.0753204 2.56007e-11 Final line search alpha, max atom move = 1 2.56007e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4053 | 0.4053 | 0.4053 | 0.0 | 85.53 Neigh | 0.0057442 | 0.0057442 | 0.0057442 | 0.0 | 1.21 Comm | 0.014838 | 0.014838 | 0.014838 | 0.0 | 3.13 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.11 Other | | 0.0473 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1193811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193811 -389.25637 -389.25637 18.601969 5.1741338 -21.461432 72.093207 -389.25637 0 1193900 -389.25735 -389.25735 0.60610571 0.036617406 0.52729263 1.2544071 -389.25735 0 1194000 -389.25735 -389.25735 0.013293153 0.014529648 0.011067199 0.014282612 -389.25735 0 1194100 -389.25735 -389.25735 -6.3233051e-05 -6.7536914e-05 -6.7997867e-05 -5.4164372e-05 -389.25735 0 1194200 -389.25735 -389.25735 3.9347708e-09 5.1883211e-08 3.6825258e-08 -7.6904156e-08 -389.25735 0 1194260 -389.25735 -389.25735 1.0016665e-09 1.4125831e-10 4.4080592e-09 -1.5443179e-09 -389.25735 0 Loop time of 0.340681 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256371816 -389.257353508 -389.257353508 Force two-norm initial, final = 0.154366 1.33269e-11 Force max component initial, final = 0.0868711 5.31178e-12 Final line search alpha, max atom move = 1 5.31178e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28505 | 0.28505 | 0.28505 | 0.0 | 83.67 Neigh | 0.011325 | 0.011325 | 0.011325 | 0.0 | 3.32 Comm | 0.010983 | 0.010983 | 0.010983 | 0.0 | 3.22 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.12 Other | | 0.03285 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 26 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194260 -389.18979 -389.18979 19.772223 -63.747243 -34.303771 157.36768 -389.18979 0 1194300 -389.19147 -389.19147 -4.3366448 -1.985074 -5.4709221 -5.5539384 -389.19147 0 1194400 -389.19148 -389.19148 -0.098476946 -0.28208251 0.14486562 -0.15821395 -389.19148 0 1194500 -389.19148 -389.19148 -0.33744931 -0.49575832 -0.036977072 -0.47961254 -389.19148 0 1194600 -389.19148 -389.19148 -0.0064423887 0.0040086251 -0.0058171945 -0.017518597 -389.19148 0 1194700 -389.19148 -389.19148 -8.51266e-06 -7.8003638e-05 1.6002563e-05 3.6463094e-05 -389.19148 0 1194800 -389.19148 -389.19148 3.7057908e-09 1.3832198e-08 -3.1005421e-10 -2.4047714e-09 -389.19148 0 1194849 -389.19148 -389.19148 -2.5739399e-08 -2.6255487e-08 -2.2130843e-08 -2.8831869e-08 -389.19148 0 Loop time of 0.458155 on 1 procs for 589 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 = -389.189793477 -389.191476362 -389.191476362 Force two-norm initial, final = 0.264501 5.48412e-11 Force max component initial, final = 0.189631 3.47384e-11 Final line search alpha, max atom move = 1 3.47384e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 85.08 Neigh | 0.0074143 | 0.0074143 | 0.0074143 | 0.0 | 1.62 Comm | 0.014562 | 0.014562 | 0.014562 | 0.0 | 3.18 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.03 Modify | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.12 Other | | 0.04572 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194849 -389.10777 -389.10777 6.7112441 -134.75096 -58.454038 213.33873 -389.10777 0 1194900 -389.11005 -389.11005 -2.1844587 -0.65400639 -2.1321102 -3.7672596 -389.11005 0 1195000 -389.11006 -389.11006 0.07257348 -0.068879034 -0.36164836 0.64824783 -389.11006 0 1195100 -389.11006 -389.11006 0.096816702 0.1157231 0.069572337 0.10515467 -389.11006 0 1195200 -389.11006 -389.11006 0.01050086 0.026051386 0.014673725 -0.0092225303 -389.11006 0 1195300 -389.11006 -389.11006 4.0499258e-06 2.0810782e-06 5.0430339e-06 5.0256653e-06 -389.11006 0 1195400 -389.11006 -389.11006 -2.3426485e-08 -1.4266631e-08 -2.8800174e-08 -2.721265e-08 -389.11006 0 1195439 -389.11006 -389.11006 1.5104731e-08 1.4962186e-08 1.6397299e-08 1.3954708e-08 -389.11006 0 Loop time of 0.460157 on 1 procs for 590 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.10776612 -389.110060924 -389.110060924 Force two-norm initial, final = 0.364619 3.55561e-11 Force max component initial, final = 0.257084 1.97599e-11 Final line search alpha, max atom move = 1 1.97599e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38532 | 0.38532 | 0.38532 | 0.0 | 83.74 Neigh | 0.01231 | 0.01231 | 0.01231 | 0.0 | 2.68 Comm | 0.015062 | 0.015062 | 0.015062 | 0.0 | 3.27 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.12 Other | | 0.04678 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195439 -389.01601 -389.01601 27.946732 -153.47307 -64.068741 301.38201 -389.01601 0 1195500 -389.0192 -389.0192 -0.25121111 -4.1956741 4.0648347 -0.62279394 -389.0192 0 1195600 -389.01921 -389.01921 -0.35607599 -0.5763751 -0.9196021 0.42774923 -389.01921 0 1195700 -389.01921 -389.01921 -1.5568605 -1.7389442 -0.86362398 -2.0680132 -389.01921 0 1195800 -389.01921 -389.01921 0.0080675992 0.094897768 0.032261163 -0.10295613 -389.01921 0 1195900 -389.01921 -389.01921 0.030380741 0.012984016 -0.018201127 0.096359334 -389.01921 0 1196000 -389.01921 -389.01921 -0.00025793275 -0.00017752692 -0.00026462789 -0.00033164343 -389.01921 0 1196100 -389.01921 -389.01921 7.3628833e-06 1.6804124e-06 1.5503925e-05 4.9043126e-06 -389.01921 0 1196200 -389.01921 -389.01921 -4.2155818e-07 -7.9472859e-07 -9.0942227e-08 -3.7900373e-07 -389.01921 0 1196300 -389.01921 -389.01921 2.0932102e-10 -9.2428429e-10 -3.0283046e-09 4.580552e-09 -389.01921 0 1196305 -389.01921 -389.01921 -1.7245776e-09 -9.4510961e-09 8.5097427e-09 -4.2323794e-09 -389.01921 0 Loop time of 0.680626 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.016007538 -389.019211251 -389.019211251 Force two-norm initial, final = 0.467467 1.69044e-11 Force max component initial, final = 0.363189 1.1393e-11 Final line search alpha, max atom move = 1 1.1393e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57312 | 0.57312 | 0.57312 | 0.0 | 84.20 Neigh | 0.019232 | 0.019232 | 0.019232 | 0.0 | 2.83 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 3.19 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.12 Other | | 0.06562 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1196305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196305 -388.92372 -388.92372 101.47631 -82.805126 -41.626014 428.86006 -388.92372 0 1196400 -388.92819 -388.92819 7.873406 -4.3665897 18.965965 9.0208423 -388.92819 0 1196500 -388.92819 -388.92819 0.38838737 0.26530105 0.9223852 -0.022524136 -388.92819 0 1196600 -388.92819 -388.92819 -0.58383167 -0.53148707 -0.70043585 -0.51957209 -388.92819 0 1196700 -388.92819 -388.92819 -0.10413586 -0.10590754 -0.086741291 -0.11975875 -388.92819 0 1196786 -388.92819 -388.92819 -0.0025279279 -0.0027936898 -0.0032771413 -0.0015129526 -388.92819 0 Loop time of 0.390465 on 1 procs for 481 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.923721352 -388.928194467 -388.928194467 Force two-norm initial, final = 0.580125 5.59237e-06 Force max component initial, final = 0.516851 3.95068e-06 Final line search alpha, max atom move = 1 3.95068e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31717 | 0.31717 | 0.31717 | 0.0 | 81.23 Neigh | 0.023859 | 0.023859 | 0.023859 | 0.0 | 6.11 Comm | 0.012679 | 0.012679 | 0.012679 | 0.0 | 3.25 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.11 Other | | 0.03625 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 54 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 : 1196786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196786 -388.97059 -388.97059 -95.183905 -17.6901 35.29573 -303.15735 -388.97059 0 1196800 -388.97142 -388.97142 -13.277717 -37.339704 -43.754454 41.261008 -388.97142 0 1196900 -388.9717 -388.9717 -0.78549391 0.0040542449 -2.3236998 -0.036836186 -388.9717 0 1197000 -388.9717 -388.9717 0.42927727 0.30377968 0.45368352 0.53036861 -388.9717 0 1197100 -388.9717 -388.9717 0.0079224114 0.04708207 -0.01418891 -0.0091259256 -388.9717 0 1197200 -388.9717 -388.9717 8.1737108e-06 -0.00027253599 -0.00026947648 0.00056653359 -388.9717 0 1197300 -388.9717 -388.9717 -2.9261477e-07 -2.4930337e-07 -3.0512105e-07 -3.2341988e-07 -388.9717 0 1197400 -388.9717 -388.9717 -2.8930049e-09 -7.3556428e-09 -1.2149044e-09 -1.0846744e-10 -388.9717 0 1197409 -388.9717 -388.9717 6.0494356e-09 3.3579043e-09 5.0671222e-09 9.7232801e-09 -388.9717 0 Loop time of 0.476645 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 = -388.9705901 -388.971696568 -388.971696568 Force two-norm initial, final = 0.379407 1.55147e-11 Force max component initial, final = 0.365447 1.17231e-11 Final line search alpha, max atom move = 1 1.17231e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39175 | 0.39175 | 0.39175 | 0.0 | 82.19 Neigh | 0.02548 | 0.02548 | 0.02548 | 0.0 | 5.35 Comm | 0.015276 | 0.015276 | 0.015276 | 0.0 | 3.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.11 Other | | 0.04346 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197409 -388.88657 -388.88657 191.12481 72.342038 -12.137485 513.16988 -388.88657 0 1197500 -388.89157 -388.89157 -4.0155167 -4.4159697 -4.4521635 -3.1784169 -388.89157 0 1197600 -388.89158 -388.89158 -1.5939771 -1.7812772 -1.293093 -1.7075611 -388.89158 0 1197700 -388.89158 -388.89158 -1.7166493 -1.8698931 -1.1693116 -2.1107433 -388.89158 0 1197800 -388.89158 -388.89158 -0.021553772 -0.17886937 0.46344703 -0.34923898 -388.89158 0 1197900 -388.89158 -388.89158 0.050427276 0.089835391 0.1727816 -0.11133516 -388.89158 0 1198000 -388.89158 -388.89158 0.017867134 -0.053506944 0.068562316 0.038546031 -388.89158 0 1198100 -388.89158 -388.89158 0.037476432 -0.05203364 -0.025530527 0.18999346 -388.89158 0 1198200 -388.89158 -388.89158 0.00024374565 -0.0017172288 0.0030304907 -0.00058202502 -388.89158 0 1198300 -388.89158 -388.89158 -3.044404e-05 -1.6572015e-05 -6.2814687e-05 -1.1945418e-05 -388.89158 0 1198400 -388.89158 -388.89158 5.2744904e-08 3.9915683e-07 2.0216685e-07 -4.4308897e-07 -388.89158 0 1198500 -388.89158 -388.89158 -6.3845109e-09 -1.985626e-08 -1.1593667e-08 1.2296394e-08 -388.89158 0 1198515 -388.89158 -388.89158 1.4588459e-10 -5.8976063e-10 4.8251553e-10 5.4489887e-10 -388.89158 0 Loop time of 0.850791 on 1 procs for 1106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.886567436 -388.891584018 -388.891584018 Force two-norm initial, final = 0.668412 3.22918e-12 Force max component initial, final = 0.61849 7.83625e-13 Final line search alpha, max atom move = 1 7.83625e-13 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71213 | 0.71213 | 0.71213 | 0.0 | 83.70 Neigh | 0.030683 | 0.030683 | 0.030683 | 0.0 | 3.61 Comm | 0.026896 | 0.026896 | 0.026896 | 0.0 | 3.16 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.12 Other | | 0.07986 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198515 -388.82076 -388.82076 242.71592 225.78083 -22.174672 524.54159 -388.82076 0 1198600 -388.82545 -388.82545 14.798382 17.589183 9.412887 17.393076 -388.82545 0 1198700 -388.82553 -388.82553 0.54648312 -0.02418385 0.71103833 0.9525949 -388.82553 0 1198800 -388.82553 -388.82553 1.629715 1.470191 2.1889351 1.2300189 -388.82553 0 1198900 -388.82553 -388.82553 -0.0037668541 -0.012454688 -0.014086594 0.01524072 -388.82553 0 1199000 -388.82553 -388.82553 -0.000306956 -0.000323825 8.2775845e-05 -0.00067981886 -388.82553 0 1199036 -388.82553 -388.82553 -1.2898819e-05 -3.9736543e-05 -2.433879e-05 2.5378876e-05 -388.82553 0 Loop time of 0.432455 on 1 procs for 521 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.820758704 -388.825534762 -388.825534762 Force two-norm initial, final = 0.721015 5.19847e-07 Force max component initial, final = 0.632457 1.00605e-07 Final line search alpha, max atom move = 1 1.00605e-07 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3409 | 0.3409 | 0.3409 | 0.0 | 78.83 Neigh | 0.037743 | 0.037743 | 0.037743 | 0.0 | 8.73 Comm | 0.014547 | 0.014547 | 0.014547 | 0.0 | 3.36 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.11 Other | | 0.03867 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 93 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 : 1199036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199036 -388.77007 -388.77007 216.95405 256.69985 -51.599543 445.76184 -388.77007 0 1199100 -388.77354 -388.77354 -18.64285 -22.45133 -3.8684083 -29.608811 -388.77354 0 1199200 -388.77364 -388.77364 0.32299703 0.35846992 0.24693724 0.36358394 -388.77364 0 1199300 -388.77365 -388.77365 1.7911764 -0.19810637 1.891646 3.6799896 -388.77365 0 1199400 -388.77365 -388.77365 0.058852474 0.0086882743 0.17537369 -0.0075045418 -388.77365 0 1199500 -388.77365 -388.77365 -0.035613038 -0.039398086 -0.033100931 -0.034340096 -388.77365 0 1199600 -388.77365 -388.77365 0.0001039739 0.00047681329 -0.00064078669 0.00047589511 -388.77365 0 1199700 -388.77365 -388.77365 2.2177304e-05 6.7071201e-06 6.4326184e-05 -4.5013935e-06 -388.77365 0 1199749 -388.77365 -388.77365 2.8737619e-08 4.5705172e-08 3.7940384e-08 2.5673019e-09 -388.77365 0 Loop time of 0.571689 on 1 procs for 713 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.770072621 -388.773646114 -388.773646114 Force two-norm initial, final = 0.645929 1.43984e-09 Force max component initial, final = 0.537759 3.04148e-10 Final line search alpha, max atom move = 1 3.04148e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45945 | 0.45945 | 0.45945 | 0.0 | 80.37 Neigh | 0.040642 | 0.040642 | 0.040642 | 0.0 | 7.11 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 3.27 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.11 Other | | 0.05212 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 102 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199749 -388.73076 -388.73076 134.2322 158.6062 -82.801841 326.89224 -388.73076 0 1199800 -388.73276 -388.73276 15.974263 -18.524541 16.380841 50.06649 -388.73276 0 1199900 -388.73284 -388.73284 2.091432 0.78224482 1.6148204 3.8772309 -388.73284 0 1200000 -388.73285 -388.73285 -0.56285092 0.012254365 -1.3024712 -0.39833596 -388.73285 0 1200100 -388.73285 -388.73285 -1.3607229 -1.3508555 -1.1628775 -1.5684355 -388.73285 0 1200200 -388.73285 -388.73285 0.045200633 0.080529079 -0.069419932 0.12449275 -388.73285 0 1200300 -388.73285 -388.73285 0.027480028 -0.060861259 -0.013285738 0.15658708 -388.73285 0 1200400 -388.73285 -388.73285 0.011560931 0.0048427776 0.018613191 0.011226825 -388.73285 0 1200500 -388.73285 -388.73285 8.9315655e-05 0.0059117086 -0.0057855648 0.00014180326 -388.73285 0 1200600 -388.73285 -388.73285 -4.6426292e-06 -1.7581278e-05 3.022841e-06 6.3054897e-07 -388.73285 0 1200700 -388.73285 -388.73285 7.7266876e-09 -3.6472244e-08 3.5072875e-08 2.4579432e-08 -388.73285 0 1200800 -388.73285 -388.73285 -3.0017112e-08 -3.0344658e-08 -3.5192227e-08 -2.4514452e-08 -388.73285 0 1200855 -388.73285 -388.73285 -8.7019287e-11 -2.7055085e-10 -1.1457093e-10 1.2406392e-10 -388.73285 0 Loop time of 0.904428 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73075961 -388.732852338 -388.732852338 Force two-norm initial, final = 0.464083 2.94827e-12 Force max component initial, final = 0.394565 8.03531e-13 Final line search alpha, max atom move = 1 8.03531e-13 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74111 | 0.74111 | 0.74111 | 0.0 | 81.94 Neigh | 0.047414 | 0.047414 | 0.047414 | 0.0 | 5.24 Comm | 0.029301 | 0.029301 | 0.029301 | 0.0 | 3.24 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.12 Other | | 0.0853 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 112 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200855 -388.70207 -388.70207 63.803408 46.427575 -86.547357 231.53001 -388.70207 0 1200900 -388.70311 -388.70311 -9.9970339 -9.9119792 -10.357202 -9.7219202 -388.70311 0 1201000 -388.7032 -388.7032 0.8195769 0.98566131 1.2688555 0.20421393 -388.7032 0 1201100 -388.7032 -388.7032 -0.32850238 -0.37450842 -0.28108889 -0.32990985 -388.7032 0 1201200 -388.7032 -388.7032 -0.00026975515 0.005151694 -0.0048273045 -0.001133655 -388.7032 0 1201300 -388.7032 -388.7032 -1.6162441e-06 5.4895593e-05 8.0723475e-05 -0.0001404678 -388.7032 0 1201301 -388.7032 -388.7032 -0.00045017773 -0.00072904764 -0.00024634909 -0.00037513648 -388.7032 0 Loop time of 0.359626 on 1 procs for 446 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.702073257 -388.7032036 -388.7032036 Force two-norm initial, final = 0.312441 1.06316e-06 Force max component initial, final = 0.279579 8.80571e-07 Final line search alpha, max atom move = 1 8.80571e-07 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30002 | 0.30002 | 0.30002 | 0.0 | 83.43 Neigh | 0.012657 | 0.012657 | 0.012657 | 0.0 | 3.52 Comm | 0.011511 | 0.011511 | 0.011511 | 0.0 | 3.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.12 Other | | 0.03491 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 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 : 1201301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201301 -388.68832 -388.68832 55.640702 35.657419 -47.897371 179.16206 -388.68832 0 1201400 -388.68899 -388.68899 -2.6525722 0.51472563 -2.2846309 -6.1878114 -388.68899 0 1201500 -388.68899 -388.68899 -0.62654781 0.2045413 -1.0074853 -1.0766994 -388.68899 0 1201600 -388.68899 -388.68899 -0.21951471 -0.47868994 0.76763412 -0.94748831 -388.68899 0 1201700 -388.68899 -388.68899 -0.099133378 -0.14972098 -0.090801369 -0.056877782 -388.68899 0 1201800 -388.68899 -388.68899 -5.352141e-05 0.00037752853 -0.00027596924 -0.00026212352 -388.68899 0 1201884 -388.68899 -388.68899 -1.3301168e-07 2.7647183e-05 4.5400151e-06 -3.2586233e-05 -388.68899 0 Loop time of 0.470358 on 1 procs for 583 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 = -388.688322952 -388.688994813 -388.688994813 Force two-norm initial, final = 0.23341 5.27381e-08 Force max component initial, final = 0.216412 3.9357e-08 Final line search alpha, max atom move = 1 3.9357e-08 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39194 | 0.39194 | 0.39194 | 0.0 | 83.33 Neigh | 0.017701 | 0.017701 | 0.017701 | 0.0 | 3.76 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 3.18 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04511 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15398 ave 15398 max 15398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15398 Ave neighs/atom = 132.741 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 : 1201884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201884 -388.69276 -388.69276 31.506522 40.298409 -9.4651241 63.68628 -388.69276 0 1201900 -388.69279 -388.69279 -1.8242289 6.2530725 -20.376052 8.6502925 -388.69279 0 1202000 -388.6928 -388.6928 -1.357577 -2.0659433 -1.073482 -0.93330575 -388.6928 0 1202100 -388.6928 -388.6928 -0.16043934 -0.2606924 0.029875473 -0.25050111 -388.6928 0 1202200 -388.6928 -388.6928 -0.0051399458 0.0023801269 -0.0081452358 -0.0096547286 -388.6928 0 1202300 -388.6928 -388.6928 -3.9218878e-06 2.9393536e-05 1.4025321e-05 -5.518452e-05 -388.6928 0 1202400 -388.6928 -388.6928 -1.398447e-09 -7.508916e-09 1.5233281e-08 -1.1919706e-08 -388.6928 0 1202482 -388.6928 -388.6928 1.042271e-07 9.3160371e-08 1.3029913e-07 8.922181e-08 -388.6928 0 Loop time of 0.458144 on 1 procs for 598 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.692759597 -388.692801439 -388.692801439 Force two-norm initial, final = 0.0921068 2.23299e-10 Force max component initial, final = 0.076949 1.57456e-10 Final line search alpha, max atom move = 1 1.57456e-10 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3864 | 0.3864 | 0.3864 | 0.0 | 84.34 Neigh | 0.012393 | 0.012393 | 0.012393 | 0.0 | 2.71 Comm | 0.01502 | 0.01502 | 0.01502 | 0.0 | 3.28 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04367 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15400 ave 15400 max 15400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15400 Ave neighs/atom = 132.759 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202482 -388.71283 -388.71283 1.0584441 20.079986 24.582639 -41.487292 -388.71283 0 1202500 -388.71301 -388.71301 -2.4500422 14.819724 -20.943646 -1.2262048 -388.71301 0 1202600 -388.71302 -388.71302 -1.9111841 -1.8173086 -2.2343912 -1.6818526 -388.71302 0 1202700 -388.71302 -388.71302 -1.177457 -0.56005511 -0.87474123 -2.0975748 -388.71302 0 1202800 -388.71302 -388.71302 -0.87289361 -1.0407967 -0.43194948 -1.1459346 -388.71302 0 1202900 -388.71302 -388.71302 -0.12910776 -0.41974235 0.26111961 -0.22870053 -388.71302 0 1203000 -388.71302 -388.71302 0.0014896313 -0.13031599 -0.15541656 0.29020144 -388.71302 0 1203100 -388.71302 -388.71302 0.0062147785 0.0068697595 0.0069839866 0.0047905894 -388.71302 0 1203200 -388.71302 -388.71302 4.1291693e-05 4.6814752e-05 5.6208714e-05 2.0851613e-05 -388.71302 0 1203300 -388.71302 -388.71302 -9.8610773e-07 -4.9258652e-07 -6.2073025e-07 -1.8450064e-06 -388.71302 0 1203400 -388.71302 -388.71302 -1.2594259e-08 -1.9620472e-08 -5.8147759e-09 -1.2347529e-08 -388.71302 0 1203460 -388.71302 -388.71302 -1.4605177e-09 -5.9828247e-10 -1.1674645e-09 -2.6158061e-09 -388.71302 0 Loop time of 0.745452 on 1 procs for 978 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.712834155 -388.713022446 -388.713022446 Force two-norm initial, final = 0.0748926 4.16594e-12 Force max component initial, final = 0.0501313 3.16095e-12 Final line search alpha, max atom move = 1 3.16095e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64012 | 0.64012 | 0.64012 | 0.0 | 85.87 Neigh | 0.0082684 | 0.0082684 | 0.0082684 | 0.0 | 1.11 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 3.23 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.03 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.12 Other | | 0.07189 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15408 ave 15408 max 15408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15408 Ave neighs/atom = 132.828 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203460 -388.74426 -388.74426 -19.56601 -28.518372 60.303017 -90.482673 -388.74426 0 1203500 -388.74472 -388.74472 3.3418318 -9.3794166 1.9523599 17.452552 -388.74472 0 1203600 -388.74474 -388.74474 2.0498625 3.1164939 6.553648 -3.5205543 -388.74474 0 1203700 -388.74475 -388.74475 0.33334286 -0.35082444 -1.0014966 2.3523497 -388.74475 0 1203800 -388.74475 -388.74475 -0.36431991 -0.14138194 -0.27634781 -0.67522997 -388.74475 0 1203900 -388.74475 -388.74475 0.015992779 0.047292526 -0.052941021 0.053626831 -388.74475 0 1204000 -388.74475 -388.74475 0.0073790172 0.052681007 -0.014077515 -0.01646644 -388.74475 0 1204009 -388.74475 -388.74475 -0.0050214274 0.0028103616 -0.019360043 0.0014853992 -388.74475 0 Loop time of 0.471812 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.744260555 -388.744749017 -388.744749017 Force two-norm initial, final = 0.151215 2.76363e-05 Force max component initial, final = 0.109327 2.33871e-05 Final line search alpha, max atom move = 1 2.33871e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36988 | 0.36988 | 0.36988 | 0.0 | 78.40 Neigh | 0.042331 | 0.042331 | 0.042331 | 0.0 | 8.97 Comm | 0.016442 | 0.016442 | 0.016442 | 0.0 | 3.48 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.04254 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 96 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 : 1204009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204009 -388.78116 -388.78116 -90.560635 -146.21727 67.844188 -193.30882 -388.78116 0 1204100 -388.78233 -388.78233 6.9183485 2.5698818 9.6779931 8.5071705 -388.78233 0 1204200 -388.78233 -388.78233 0.095875232 0.12211309 0.0905711 0.074941508 -388.78233 0 1204287 -388.78233 -388.78233 -0.0094226831 -0.0064534243 -0.01369945 -0.0081151746 -388.78233 0 Loop time of 0.240408 on 1 procs for 278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.781163626 -388.782331712 -388.782331712 Force two-norm initial, final = 0.319276 2.16825e-05 Force max component initial, final = 0.233543 1.65438e-05 Final line search alpha, max atom move = 1 1.65438e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18491 | 0.18491 | 0.18491 | 0.0 | 76.91 Neigh | 0.025775 | 0.025775 | 0.025775 | 0.0 | 10.72 Comm | 0.0085447 | 0.0085447 | 0.0085447 | 0.0 | 3.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.11 Other | | 0.02089 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 57 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 : 1204287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204287 -388.82354 -388.82354 -181.701 -233.46252 41.880852 -353.52132 -388.82354 0 1204300 -388.82563 -388.82563 14.288054 27.275498 12.42676 3.161903 -388.82563 0 1204400 -388.82619 -388.82619 10.130272 6.004993 12.086151 12.299673 -388.82619 0 1204500 -388.82621 -388.82621 2.4201791 3.0826277 2.8757028 1.3022066 -388.82621 0 1204600 -388.82621 -388.82621 0.166885 -0.32367645 0.48079966 0.34353179 -388.82621 0 1204700 -388.82621 -388.82621 -0.00072485417 0.0017393595 -0.00082090612 -0.0030930159 -388.82621 0 1204800 -388.82621 -388.82621 -1.4824285e-06 -5.5348099e-05 7.3995848e-05 -2.3095035e-05 -388.82621 0 1204900 -388.82621 -388.82621 3.1058111e-06 3.1222602e-06 3.8492858e-06 2.3458872e-06 -388.82621 0 1204949 -388.82621 -388.82621 -4.9974718e-08 -5.3591189e-08 -4.7150165e-08 -4.91828e-08 -388.82621 0 Loop time of 0.549303 on 1 procs for 662 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823539922 -388.826208344 -388.826208344 Force two-norm initial, final = 0.531407 1.1723e-10 Force max component initial, final = 0.427003 6.47183e-11 Final line search alpha, max atom move = 1 6.47183e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44685 | 0.44685 | 0.44685 | 0.0 | 81.35 Neigh | 0.032151 | 0.032151 | 0.032151 | 0.0 | 5.85 Comm | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.38 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.03 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.11 Other | | 0.05098 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204949 -388.87786 -388.87786 -252.65113 -245.67219 7.2405215 -519.52173 -388.87786 0 1205000 -388.88251 -388.88251 27.567209 18.384946 52.646438 11.670244 -388.88251 0 1205100 -388.88262 -388.88262 2.0388791 -0.58834669 1.6801538 5.0248303 -388.88262 0 1205200 -388.88263 -388.88263 -2.7309142 -1.2204062 -3.8625705 -3.1097658 -388.88263 0 1205300 -388.88263 -388.88263 -1.0586516 -0.8006557 -1.2368444 -1.1384547 -388.88263 0 1205400 -388.88263 -388.88263 0.096819331 0.093899229 0.088029764 0.108529 -388.88263 0 1205500 -388.88263 -388.88263 0.00015360531 0.00057476324 0.00017316462 -0.00028711194 -388.88263 0 1205600 -388.88263 -388.88263 0.0009620999 0.0014731301 0.00074867356 0.00066449608 -388.88263 0 1205700 -388.88263 -388.88263 -1.0427629e-06 8.5879898e-08 6.7364208e-08 -3.2815327e-06 -388.88263 0 1205782 -388.88263 -388.88263 -4.8817029e-09 2.7045715e-10 -5.4014286e-09 -9.5141374e-09 -388.88263 0 Loop time of 0.670128 on 1 procs for 833 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.877857411 -388.882634227 -388.882634227 Force two-norm initial, final = 0.715195 2.67044e-11 Force max component initial, final = 0.62724 1.14876e-11 Final line search alpha, max atom move = 1 1.14876e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55567 | 0.55567 | 0.55567 | 0.0 | 82.92 Neigh | 0.028356 | 0.028356 | 0.028356 | 0.0 | 4.23 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 3.31 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.11 Other | | 0.06304 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205782 -388.94956 -388.94956 -261.84297 -159.97401 -11.159196 -614.39569 -388.94956 0 1205800 -388.95431 -388.95431 -38.441099 -50.524724 -18.817576 -45.980998 -388.95431 0 1205900 -388.95552 -388.95552 -47.476131 -46.806965 -45.136433 -50.484996 -388.95552 0 1206000 -388.95562 -388.95562 5.03106 10.565859 9.572241 -5.0449204 -388.95562 0 1206100 -388.95564 -388.95564 -2.8496127 -1.3699284 -2.1199391 -5.0589707 -388.95564 0 1206200 -388.95564 -388.95564 0.40134493 1.5640129 -0.74545256 0.38547444 -388.95564 0 1206300 -388.95564 -388.95564 0.71929587 0.74705679 0.71919407 0.69163673 -388.95564 0 1206400 -388.95564 -388.95564 0.42973257 0.26902012 0.70428261 0.31589499 -388.95564 0 1206500 -388.95564 -388.95564 -0.027501935 0.17221661 -0.12650691 -0.12821551 -388.95564 0 1206600 -388.95564 -388.95564 0.0098566064 0.0059792306 0.018457202 0.0051333865 -388.95564 0 1206700 -388.95564 -388.95564 0.00037379694 0.001957895 -9.6601386e-05 -0.00073990283 -388.95564 0 1206800 -388.95564 -388.95564 4.6466059e-05 4.3421815e-05 0.00029510982 -0.00019913346 -388.95564 0 1206900 -388.95564 -388.95564 9.7782544e-07 4.7541698e-06 -3.0694304e-05 2.887361e-05 -388.95564 0 1207000 -388.95564 -388.95564 7.3660633e-11 -6.3667105e-10 -2.2252406e-09 3.0828935e-09 -388.95564 0 1207049 -388.95564 -388.95564 -1.610074e-09 -3.5563837e-10 -2.0666203e-09 -2.4079634e-09 -388.95564 0 Loop time of 1.13055 on 1 procs for 1267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949562734 -388.95564467 -388.95564467 Force two-norm initial, final = 0.793083 1.18558e-11 Force max component initial, final = 0.741357 2.90606e-12 Final line search alpha, max atom move = 1 2.90606e-12 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86115 | 0.86115 | 0.86115 | 0.0 | 76.17 Neigh | 0.12741 | 0.12741 | 0.12741 | 0.0 | 11.27 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 3.59 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.11 Other | | 0.09991 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 301 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207049 -389.03676 -389.03676 -233.63175 -56.002063 -4.0168809 -640.87629 -389.03676 0 1207100 -389.04299 -389.04299 75.948567 116.89832 117.82436 -6.8769859 -389.04299 0 1207200 -389.04311 -389.04311 6.8915946 -2.6477892 9.0316164 14.290957 -389.04311 0 1207300 -389.04312 -389.04312 0.016428132 4.5682519 -0.19386959 -4.3250979 -389.04312 0 1207400 -389.04312 -389.04312 -0.12755908 -0.041773693 -0.39391924 0.053015696 -389.04312 0 1207500 -389.04312 -389.04312 -0.0058563809 -0.0056197039 -0.0045601494 -0.0073892894 -389.04312 0 1207600 -389.04312 -389.04312 2.6396058e-06 -1.4914721e-05 6.0154913e-06 1.6818047e-05 -389.04312 0 1207700 -389.04312 -389.04312 -5.4185022e-08 -2.8521111e-09 -4.5456627e-07 2.9486331e-07 -389.04312 0 1207800 -389.04312 -389.04312 3.9629597e-09 1.5918704e-08 -9.5553897e-10 -3.0742855e-09 -389.04312 0 1207866 -389.04312 -389.04312 -5.4709619e-10 -1.4047466e-09 2.8467808e-09 -3.0833228e-09 -389.04312 0 Loop time of 0.696533 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.036761709 -389.043119498 -389.043119498 Force two-norm initial, final = 0.808552 6.56852e-12 Force max component initial, final = 0.772878 3.71947e-12 Final line search alpha, max atom move = 1 3.71947e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54452 | 0.54452 | 0.54452 | 0.0 | 78.18 Neigh | 0.065319 | 0.065319 | 0.065319 | 0.0 | 9.38 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 3.50 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.10 Other | | 0.06148 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 148 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1207866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207866 -389.1312 -389.1312 -164.93003 45.846844 30.33969 -570.97663 -389.1312 0 1207900 -389.13573 -389.13573 -3.2619695 -8.0004306 -3.2957306 1.5102527 -389.13573 0 1208000 -389.13589 -389.13589 10.555171 15.493153 5.8221328 10.350226 -389.13589 0 1208100 -389.13598 -389.13598 -0.12095123 -0.10794406 -0.22992151 -0.024988125 -389.13598 0 1208200 -389.13598 -389.13598 0.034050967 0.034726867 0.035981035 0.031444998 -389.13598 0 1208300 -389.13598 -389.13598 0.00057921936 0.0034705685 -0.0032655452 0.0015326348 -389.13598 0 1208400 -389.13598 -389.13598 -3.4199486e-08 2.7615707e-06 6.5339874e-06 -9.3981566e-06 -389.13598 0 1208500 -389.13598 -389.13598 -9.0865768e-08 -5.2745642e-08 -1.4531338e-07 -7.4538286e-08 -389.13598 0 1208600 -389.13598 -389.13598 -1.3200723e-07 -1.9549549e-07 -1.0564368e-07 -9.4882521e-08 -389.13598 0 1208634 -389.13598 -389.13598 -2.7444337e-08 -3.0813178e-08 -1.7193741e-08 -3.4326091e-08 -389.13598 0 Loop time of 0.625198 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.131198702 -389.135976597 -389.135976597 Force two-norm initial, final = 0.723462 5.96212e-11 Force max component initial, final = 0.688285 4.13943e-11 Final line search alpha, max atom move = 1 4.13943e-11 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49551 | 0.49551 | 0.49551 | 0.0 | 79.26 Neigh | 0.05347 | 0.05347 | 0.05347 | 0.0 | 8.55 Comm | 0.020719 | 0.020719 | 0.020719 | 0.0 | 3.31 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.10 Other | | 0.05465 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1208634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208634 -389.22012 -389.22012 -149.32594 58.977373 21.849168 -528.80438 -389.22012 0 1208700 -389.22388 -389.22388 -9.3390511 47.638724 -70.879063 -4.7768144 -389.22388 0 1208800 -389.22393 -389.22393 -4.485488 -6.0638083 -0.4128923 -6.9797634 -389.22393 0 1208900 -389.22393 -389.22393 -0.56458515 -0.018495332 -0.90563685 -0.76962327 -389.22393 0 1209000 -389.22393 -389.22393 -1.4770926 -2.0455671 -1.7054643 -0.68024656 -389.22393 0 1209100 -389.22393 -389.22393 -0.00095502396 0.00029944755 -0.0021407625 -0.001023757 -389.22393 0 1209200 -389.22393 -389.22393 -0.00084280238 -0.0010028138 -0.00075585904 -0.0007697343 -389.22393 0 1209300 -389.22393 -389.22393 -1.6232301e-06 1.8168262e-05 -2.2888189e-05 -1.4976294e-07 -389.22393 0 1209400 -389.22393 -389.22393 4.9928417e-09 -4.613068e-08 9.1098386e-08 -2.9989181e-08 -389.22393 0 1209460 -389.22393 -389.22393 -1.3460059e-09 -3.2242853e-09 -6.4960963e-09 5.6823638e-09 -389.22393 0 Loop time of 0.65965 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 = -389.220115182 -389.22393227 -389.22393227 Force two-norm initial, final = 0.6695 1.27871e-11 Force max component initial, final = 0.637286 7.82617e-12 Final line search alpha, max atom move = 1 7.82617e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54953 | 0.54953 | 0.54953 | 0.0 | 83.31 Neigh | 0.026271 | 0.026271 | 0.026271 | 0.0 | 3.98 Comm | 0.020791 | 0.020791 | 0.020791 | 0.0 | 3.15 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.11 Other | | 0.06215 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209460 -389.29706 -389.29706 -164.56779 21.242419 -9.4836049 -505.46219 -389.29706 0 1209500 -389.30017 -389.30017 -3.8329357 -13.743604 0.58289964 1.6618969 -389.30017 0 1209600 -389.30022 -389.30022 -10.238489 -14.578497 -10.691928 -5.4450425 -389.30022 0 1209700 -389.30023 -389.30023 -8.0381576 -7.3326186 -7.2620948 -9.5197593 -389.30023 0 1209800 -389.30024 -389.30024 -6.7097564 -7.0452779 -4.8712502 -8.2127411 -389.30024 0 1209900 -389.30026 -389.30026 1.031753 0.34199825 -0.46472359 3.2179844 -389.30026 0 1210000 -389.30026 -389.30026 2.3429263 2.7715175 0.67176929 3.5854922 -389.30026 0 1210100 -389.30026 -389.30026 1.9125941 1.7930252 2.5508189 1.3939382 -389.30026 0 1210200 -389.30026 -389.30026 0.1428968 0.80596463 0.23398222 -0.61125646 -389.30026 0 1210300 -389.30026 -389.30026 -0.0072957515 0.050703162 0.00040924042 -0.072999657 -389.30026 0 1210400 -389.30026 -389.30026 -0.00049558522 0.00057960242 0.0001243295 -0.0021906876 -389.30026 0 1210500 -389.30026 -389.30026 -1.8382056e-05 -1.031201e-05 8.2421907e-07 -4.5658378e-05 -389.30026 0 1210542 -389.30026 -389.30026 -2.6965593e-06 -2.9508081e-06 -2.9972221e-06 -2.1416477e-06 -389.30026 0 Loop time of 0.872857 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.29705706 -389.300263026 -389.300263026 Force two-norm initial, final = 0.632141 5.70023e-09 Force max component initial, final = 0.609027 3.61011e-09 Final line search alpha, max atom move = 1 3.61011e-09 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72173 | 0.72173 | 0.72173 | 0.0 | 82.69 Neigh | 0.040962 | 0.040962 | 0.040962 | 0.0 | 4.69 Comm | 0.027669 | 0.027669 | 0.027669 | 0.0 | 3.17 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.11 Other | | 0.08133 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210542 -389.35818 -389.35818 -182.28082 -33.673528 -40.389871 -472.77905 -389.35818 0 1210600 -389.3607 -389.3607 17.808208 6.4606407 14.78591 32.178073 -389.3607 0 1210700 -389.36079 -389.36079 -2.7103485 -3.1500324 -3.2503064 -1.7307068 -389.36079 0 1210800 -389.36079 -389.36079 -0.10793267 -0.31624589 -0.019544147 0.011992011 -389.36079 0 1210900 -389.36079 -389.36079 1.3268014 1.1011608 1.5184726 1.360771 -389.36079 0 1211000 -389.36079 -389.36079 0.0024970486 0.043350754 -0.014941333 -0.020918275 -389.36079 0 1211100 -389.36079 -389.36079 0.00030185887 -0.0023734101 0.0042483378 -0.00096935107 -389.36079 0 1211200 -389.36079 -389.36079 8.5567964e-06 0.00014171978 -4.4846561e-05 -7.120283e-05 -389.36079 0 1211300 -389.36079 -389.36079 -2.7335661e-06 -2.5432709e-06 -2.5735937e-06 -3.0838337e-06 -389.36079 0 1211400 -389.36079 -389.36079 -4.448523e-08 -4.6909573e-08 -4.7523861e-08 -3.9022257e-08 -389.36079 0 1211464 -389.36079 -389.36079 -2.8092505e-09 -3.3287515e-09 -7.2836916e-09 2.1846915e-09 -389.36079 0 Loop time of 0.758947 on 1 procs for 922 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.35818148 -389.360792991 -389.360792991 Force two-norm initial, final = 0.590098 1.07603e-11 Force max component initial, final = 0.569515 8.77086e-12 Final line search alpha, max atom move = 1 8.77086e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63003 | 0.63003 | 0.63003 | 0.0 | 83.01 Neigh | 0.031866 | 0.031866 | 0.031866 | 0.0 | 4.20 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 3.18 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.11 Other | | 0.07192 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 74 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211464 -389.40078 -389.40078 -187.05061 -87.578795 -70.404736 -403.16829 -389.40078 0 1211500 -389.40243 -389.40243 15.602474 20.437054 11.46865 14.90172 -389.40243 0 1211600 -389.40254 -389.40254 -2.0803013 -1.7827793 -2.1426409 -2.3154838 -389.40254 0 1211700 -389.40254 -389.40254 0.38444412 -0.47734322 0.71450176 0.91617382 -389.40254 0 1211800 -389.40254 -389.40254 0.50650246 -0.012504693 0.63267978 0.8993323 -389.40254 0 1211900 -389.40254 -389.40254 0.023209969 0.001511374 0.025830171 0.042288361 -389.40254 0 1211990 -389.40254 -389.40254 0.00059276801 0.00048439728 0.00068180404 0.00061210271 -389.40254 0 Loop time of 0.442533 on 1 procs for 526 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 = -389.40077553 -389.402539081 -389.402539081 Force two-norm initial, final = 0.515066 1.27936e-06 Force max component initial, final = 0.485532 8.20801e-07 Final line search alpha, max atom move = 1 8.20801e-07 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35298 | 0.35298 | 0.35298 | 0.0 | 79.76 Neigh | 0.034328 | 0.034328 | 0.034328 | 0.0 | 7.76 Comm | 0.014591 | 0.014591 | 0.014591 | 0.0 | 3.30 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.11 Other | | 0.04007 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 78 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211990 -389.42218 -389.42218 -153.33399 -122.64738 -88.422505 -248.93209 -389.42218 0 1212000 -389.42255 -389.42255 33.43852 -2.1125109 44.875599 57.552471 -389.42255 0 1212100 -389.42272 -389.42272 1.6152379 4.0350411 -1.6572935 2.467966 -389.42272 0 1212200 -389.42272 -389.42272 1.631387 1.5125981 1.5510016 1.8305613 -389.42272 0 1212300 -389.42272 -389.42272 0.67788295 0.55800408 0.59989451 0.87575025 -389.42272 0 1212400 -389.42272 -389.42272 -0.17271513 -0.14769648 -0.23584489 -0.13460404 -389.42272 0 1212450 -389.42272 -389.42272 -0.020363934 -0.024958083 -0.0090915805 -0.027042139 -389.42272 0 Loop time of 0.383645 on 1 procs for 460 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422184494 -389.422724867 -389.422724867 Force two-norm initial, final = 0.354795 4.5873e-05 Force max component initial, final = 0.299704 3.25586e-05 Final line search alpha, max atom move = 1 3.25586e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31243 | 0.31243 | 0.31243 | 0.0 | 81.44 Neigh | 0.023044 | 0.023044 | 0.023044 | 0.0 | 6.01 Comm | 0.012367 | 0.012367 | 0.012367 | 0.0 | 3.22 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.03526 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212450 -389.41897 -389.41897 -78.224071 -139.98978 -81.59038 -13.09205 -389.41897 0 1212500 -389.41902 -389.41902 -0.037798736 -0.11862154 -0.025910595 0.031135926 -389.41902 0 1212600 -389.41902 -389.41902 0.00085063119 0.0032981329 -0.0072747437 0.0065285044 -389.41902 0 1212700 -389.41902 -389.41902 -0.00010406954 -6.9753763e-06 -0.00012807507 -0.00017715818 -389.41902 0 1212800 -389.41902 -389.41902 -7.1175215e-08 9.6513533e-08 -4.6999826e-07 1.5995908e-07 -389.41902 0 1212900 -389.41902 -389.41902 -1.3351321e-08 -1.0225227e-08 -2.0799633e-08 -9.0291049e-09 -389.41902 0 1213000 -389.41902 -389.41902 4.5432193e-09 7.441653e-09 2.8682799e-09 3.3197251e-09 -389.41902 0 1213047 -389.41902 -389.41902 -2.2374003e-08 -1.3320421e-08 -1.7728753e-08 -3.6072835e-08 -389.41902 0 Loop time of 0.469652 on 1 procs for 597 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418970001 -389.419016524 -389.419016524 Force two-norm initial, final = 0.197188 5.11527e-11 Force max component initial, final = 0.168506 4.34138e-11 Final line search alpha, max atom move = 1 4.34138e-11 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40606 | 0.40606 | 0.40606 | 0.0 | 86.46 Neigh | 0.0022159 | 0.0022159 | 0.0022159 | 0.0 | 0.47 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 3.02 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.12 Other | | 0.04652 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213047 -389.39156 -389.39156 2.2483473 -116.78625 -52.381142 175.91243 -389.39156 0 1213100 -389.39217 -389.39217 -0.31481055 6.5605209 -4.6076036 -2.8973489 -389.39217 0 1213200 -389.39218 -389.39218 -0.025903234 0.10750529 -0.039893506 -0.14532148 -389.39218 0 1213300 -389.39218 -389.39218 -0.0020309422 0.00048531257 -0.0035072862 -0.003070853 -389.39218 0 1213400 -389.39218 -389.39218 -4.9404054e-06 -0.0002788729 7.7479512e-05 0.00018657218 -389.39218 0 1213500 -389.39218 -389.39218 6.7208027e-08 4.2064751e-08 6.80232e-08 9.153613e-08 -389.39218 0 1213600 -389.39218 -389.39218 2.2260491e-08 3.6404003e-08 3.0019977e-09 2.7375472e-08 -389.39218 0 1213641 -389.39218 -389.39218 -2.7141253e-09 -5.6695599e-09 -2.7500844e-10 -2.1978076e-09 -389.39218 0 Loop time of 0.468849 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.391563502 -389.392181266 -389.392181266 Force two-norm initial, final = 0.275343 7.83882e-12 Force max component initial, final = 0.211726 6.8252e-12 Final line search alpha, max atom move = 1 6.8252e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4031 | 0.4031 | 0.4031 | 0.0 | 85.98 Neigh | 0.0051153 | 0.0051153 | 0.0051153 | 0.0 | 1.09 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 3.08 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.11 Other | | 0.04553 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213641 -389.3459 -389.3459 85.885617 -46.06875 -4.9501202 308.67572 -389.3459 0 1213700 -389.34746 -389.34746 -0.16590147 -3.1768783 0.60114224 2.0780316 -389.34746 0 1213800 -389.34747 -389.34747 0.70060808 0.84903994 0.59671557 0.65606872 -389.34747 0 1213900 -389.34747 -389.34747 0.0082680977 0.0094945942 0.0058765626 0.0094331361 -389.34747 0 1214000 -389.34747 -389.34747 0.0022877756 0.0024568863 0.0022164714 0.0021899692 -389.34747 0 1214100 -389.34747 -389.34747 -1.1073095e-07 -2.8315048e-08 -1.148827e-07 -1.8899511e-07 -389.34747 0 1214152 -389.34747 -389.34747 5.8350209e-08 7.6637895e-08 5.6495516e-08 4.1917217e-08 -389.34747 0 Loop time of 0.417016 on 1 procs for 511 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 = -389.345898117 -389.347472962 -389.347472962 Force two-norm initial, final = 0.40024 1.25625e-10 Force max component initial, final = 0.371521 9.22666e-11 Final line search alpha, max atom move = 1 9.22666e-11 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34266 | 0.34266 | 0.34266 | 0.0 | 82.17 Neigh | 0.020184 | 0.020184 | 0.020184 | 0.0 | 4.84 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 3.23 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.04014 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214152 -389.28883 -389.28883 101.9043 -18.432454 1.3641462 322.78122 -389.28883 0 1214200 -389.29073 -389.29073 -6.0388319 -13.731069 9.8331556 -14.218582 -389.29073 0 1214300 -389.29076 -389.29076 0.68969131 0.64003406 1.7706647 -0.34162477 -389.29076 0 1214400 -389.29076 -389.29076 0.47662166 0.41634949 0.45793222 0.55558328 -389.29076 0 1214500 -389.29076 -389.29076 0.41282217 0.1486687 0.59332315 0.49647468 -389.29076 0 1214600 -389.29076 -389.29076 -0.32615482 -0.27277167 -0.44501365 -0.26067915 -389.29076 0 1214700 -389.29076 -389.29076 -0.11198044 -0.057887255 0.17875169 -0.45680576 -389.29076 0 1214800 -389.29076 -389.29076 -0.057423844 -0.05137956 -0.078657951 -0.04223402 -389.29076 0 1214900 -389.29076 -389.29076 -0.0017590002 -0.0017975696 -0.00202147 -0.0014579611 -389.29076 0 1215000 -389.29076 -389.29076 -1.7216832e-06 -7.1766752e-06 -5.1159847e-06 7.1276103e-06 -389.29076 0 1215100 -389.29076 -389.29076 -6.0851876e-07 -6.5107004e-07 -6.6214004e-07 -5.1234619e-07 -389.29076 0 1215200 -389.29076 -389.29076 -7.6047459e-08 -7.9117816e-08 4.0435292e-08 -1.8945985e-07 -389.29076 0 1215259 -389.29076 -389.29076 7.0888159e-09 -9.0985323e-09 1.0944253e-10 3.0255537e-08 -389.29076 0 Loop time of 0.874584 on 1 procs for 1107 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288831461 -389.290761746 -389.290761746 Force two-norm initial, final = 0.420995 4.29112e-11 Force max component initial, final = 0.388542 3.64132e-11 Final line search alpha, max atom move = 1 3.64132e-11 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74635 | 0.74635 | 0.74635 | 0.0 | 85.34 Neigh | 0.016123 | 0.016123 | 0.016123 | 0.0 | 1.84 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 3.08 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.03 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.12 Other | | 0.08393 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1215259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215259 -389.22477 -389.22477 90.544587 -21.253764 -16.921239 309.80876 -389.22477 0 1215300 -389.22674 -389.22674 -4.3790425 3.3008992 -10.467125 -5.9709015 -389.22674 0 1215400 -389.22678 -389.22678 0.14319538 0.033759855 -0.049978005 0.4458043 -389.22678 0 1215500 -389.22678 -389.22678 0.098919025 0.11203145 -0.05186117 0.23658679 -389.22678 0 1215600 -389.22678 -389.22678 0.33975446 0.23213442 0.50375689 0.28337207 -389.22678 0 1215700 -389.22678 -389.22678 0.036015633 -0.013736027 0.039749392 0.082033535 -389.22678 0 1215800 -389.22678 -389.22678 9.0862232e-05 0.0014707378 -0.00062047522 -0.00057767584 -389.22678 0 1215900 -389.22678 -389.22678 -1.7769562e-05 -1.5941032e-05 -1.5427734e-05 -2.1939921e-05 -389.22678 0 1216000 -389.22678 -389.22678 1.8242999e-07 4.9016529e-07 6.9476783e-08 -1.2352105e-08 -389.22678 0 1216100 -389.22678 -389.22678 -1.0048588e-08 -1.2680387e-08 -2.3979115e-08 6.5137391e-09 -389.22678 0 1216160 -389.22678 -389.22678 -3.8184203e-09 -8.4255413e-10 -2.3354339e-09 -8.2772729e-09 -389.22678 0 Loop time of 0.729151 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.224772492 -389.226779921 -389.226779921 Force two-norm initial, final = 0.409778 1.27953e-11 Force max component initial, final = 0.372973 9.96322e-12 Final line search alpha, max atom move = 1 9.96322e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.609 | 0.609 | 0.609 | 0.0 | 83.52 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 3.70 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 3.15 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.11 Other | | 0.06918 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 62 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 : 1216160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216160 -389.15975 -389.15975 110.0246 24.95892 -35.517026 340.63189 -389.15975 0 1216200 -389.16183 -389.16183 -64.620753 -64.244341 -62.353238 -67.26468 -389.16183 0 1216300 -389.16187 -389.16187 4.1157951 4.7224685 4.2690324 3.3558846 -389.16187 0 1216400 -389.16187 -389.16187 -3.599199 -4.2554627 -4.2112891 -2.3308453 -389.16187 0 1216500 -389.16187 -389.16187 0.083499967 -0.77425419 0.40366146 0.62109263 -389.16187 0 1216600 -389.16187 -389.16187 -0.00015992168 0.0097532868 -0.0063355365 -0.0038975154 -389.16187 0 1216700 -389.16187 -389.16187 -2.2307706e-06 6.7288496e-06 -2.2475179e-05 9.054017e-06 -389.16187 0 1216800 -389.16187 -389.16187 1.0490941e-07 2.2504589e-07 1.6024291e-07 -7.0560584e-08 -389.16187 0 1216900 -389.16187 -389.16187 6.9604458e-09 1.3298589e-08 1.3647702e-09 6.2179781e-09 -389.16187 0 1216992 -389.16187 -389.16187 -1.8170828e-10 2.7809226e-10 -3.8274205e-09 3.0042034e-09 -389.16187 0 Loop time of 0.681549 on 1 procs for 832 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.15974818 -389.16187295 -389.16187295 Force two-norm initial, final = 0.444717 6.67871e-12 Force max component initial, final = 0.410129 4.60984e-12 Final line search alpha, max atom move = 1 4.60984e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56024 | 0.56024 | 0.56024 | 0.0 | 82.20 Neigh | 0.035333 | 0.035333 | 0.035333 | 0.0 | 5.18 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 3.19 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.11 Other | | 0.06329 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1216992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216992 -389.10116 -389.10116 152.84082 126.66266 -45.064057 376.92384 -389.10116 0 1217000 -389.10253 -389.10253 36.100132 3.7581728 35.628718 68.913505 -389.10253 0 1217100 -389.10311 -389.10311 0.23674306 0.32666079 -0.034266339 0.41783474 -389.10311 0 1217200 -389.10311 -389.10311 0.26947128 -0.90952595 2.2031325 -0.4851927 -389.10311 0 1217300 -389.10311 -389.10311 0.018559816 0.016631088 -0.11215276 0.15120112 -389.10311 0 1217400 -389.10311 -389.10311 0.0081735419 0.0084804636 0.0096189781 0.006421184 -389.10311 0 1217500 -389.10311 -389.10311 2.0427026e-06 -3.9687044e-06 -6.6183787e-07 1.075865e-05 -389.10311 0 1217600 -389.10311 -389.10311 1.81561e-08 1.0939615e-08 3.2106748e-08 1.1421937e-08 -389.10311 0 1217700 -389.10311 -389.10311 6.3794205e-09 -1.4630841e-09 2.103508e-08 -4.3373407e-10 -389.10311 0 1217713 -389.10311 -389.10311 -1.0327436e-08 -1.8850126e-08 -5.3513973e-09 -6.7807853e-09 -389.10311 0 Loop time of 0.575023 on 1 procs for 721 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 = -389.101158073 -389.103110045 -389.103110045 Force two-norm initial, final = 0.503348 2.50398e-11 Force max component initial, final = 0.453901 2.2702e-11 Final line search alpha, max atom move = 1 2.2702e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47911 | 0.47911 | 0.47911 | 0.0 | 83.32 Neigh | 0.022952 | 0.022952 | 0.022952 | 0.0 | 3.99 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.19 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.11 Other | | 0.05382 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217713 -389.05218 -389.05218 147.56176 136.79495 -45.462061 351.35238 -389.05218 0 1217800 -389.05349 -389.05349 1.6356595 4.8756851 5.8672731 -5.8359796 -389.05349 0 1217900 -389.05349 -389.05349 0.75160376 -0.0097103472 1.5803282 0.68419344 -389.05349 0 1218000 -389.05349 -389.05349 -0.86208556 -0.77150825 -0.85000114 -0.96474729 -389.05349 0 1218100 -389.05349 -389.05349 -0.031173017 -0.05098689 -0.028581082 -0.013951079 -389.05349 0 1218200 -389.05349 -389.05349 -0.00011048328 -0.00011819458 -0.00013465975 -7.8595519e-05 -389.05349 0 1218300 -389.05349 -389.05349 -6.5154857e-08 -3.8947461e-07 -5.6929191e-08 2.5093923e-07 -389.05349 0 1218374 -389.05349 -389.05349 -8.8521165e-09 -2.390487e-08 -1.9055462e-08 1.6403982e-08 -389.05349 0 Loop time of 0.562723 on 1 procs for 661 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 = -389.052178952 -389.053491032 -389.053491032 Force two-norm initial, final = 0.469648 2.59548e-10 Force max component initial, final = 0.423207 5.87119e-11 Final line search alpha, max atom move = 1 5.87119e-11 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46766 | 0.46766 | 0.46766 | 0.0 | 83.11 Neigh | 0.022613 | 0.022613 | 0.022613 | 0.0 | 4.02 Comm | 0.017772 | 0.017772 | 0.017772 | 0.0 | 3.16 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.12 Other | | 0.05389 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218374 -389.0147 -389.0147 120.52976 84.263944 -25.670599 302.99594 -389.0147 0 1218400 -389.01534 -389.01534 -1.5759029 -0.83667398 -0.27964453 -3.6113902 -389.01534 0 1218500 -389.01543 -389.01543 0.47356706 0.45251316 0.57397367 0.39421435 -389.01543 0 1218600 -389.01543 -389.01543 0.35108806 0.34537345 0.36406329 0.34382744 -389.01543 0 1218700 -389.01543 -389.01543 0.22143359 0.20181487 0.22148188 0.24100404 -389.01543 0 1218800 -389.01543 -389.01543 -0.010783449 0.0058731672 -0.0079499368 -0.030273576 -389.01543 0 1218900 -389.01543 -389.01543 -9.9713733e-07 2.5420014e-05 -3.2913379e-05 4.5019533e-06 -389.01543 0 1219000 -389.01543 -389.01543 -9.7307835e-09 -7.0439072e-08 -2.7233887e-08 6.8480608e-08 -389.01543 0 1219044 -389.01543 -389.01543 1.4147762e-07 3.2269767e-07 1.8293174e-07 -8.1196541e-08 -389.01543 0 Loop time of 0.549346 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 = -389.014695097 -389.015433787 -389.015433787 Force two-norm initial, final = 0.386159 4.60609e-10 Force max component initial, final = 0.365046 3.88827e-10 Final line search alpha, max atom move = 1 3.88827e-10 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46127 | 0.46127 | 0.46127 | 0.0 | 83.97 Neigh | 0.017417 | 0.017417 | 0.017417 | 0.0 | 3.17 Comm | 0.017329 | 0.017329 | 0.017329 | 0.0 | 3.15 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.11 Other | | 0.05258 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219044 -388.9904 -388.9904 96.624883 31.617363 -4.6757036 262.93299 -388.9904 0 1219100 -388.99074 -388.99074 24.439059 37.801439 22.855335 12.660403 -388.99074 0 1219200 -388.99081 -388.99081 -0.30194424 -0.26608437 -0.32539497 -0.31435338 -388.99081 0 1219300 -388.99081 -388.99081 0.084351866 -0.047859664 0.68155089 -0.38063563 -388.99081 0 1219400 -388.99081 -388.99081 0.038485593 -0.083381648 -0.37912239 0.57796081 -388.99081 0 1219500 -388.99081 -388.99081 0.035621862 0.029764769 0.042534848 0.034565968 -388.99081 0 1219531 -388.99081 -388.99081 0.013455041 0.013691944 0.013734484 0.012938696 -388.99081 0 Loop time of 0.427735 on 1 procs for 487 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 = -388.990403906 -388.990807824 -388.990807824 Force two-norm initial, final = 0.321447 2.83303e-05 Force max component initial, final = 0.316839 1.65548e-05 Final line search alpha, max atom move = 1 1.65548e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3343 | 0.3343 | 0.3343 | 0.0 | 78.16 Neigh | 0.04004 | 0.04004 | 0.04004 | 0.0 | 9.36 Comm | 0.014394 | 0.014394 | 0.014394 | 0.0 | 3.37 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.11 Other | | 0.03843 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1219531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219531 -388.9781 -388.9781 129.0193 60.347434 17.271226 309.43924 -388.9781 0 1219600 -388.9786 -388.9786 -2.6086405 -2.8031447 -0.8030921 -4.2196846 -388.9786 0 1219700 -388.97862 -388.97862 0.75653605 0.88299797 0.58690005 0.79971013 -388.97862 0 1219800 -388.97862 -388.97862 0.0051354055 0.015276855 0.12240848 -0.12227912 -388.97862 0 1219900 -388.97862 -388.97862 0.0037985467 -0.026601173 0.031134102 0.0068627114 -388.97862 0 1220000 -388.97862 -388.97862 0.00072637974 0.00081876368 0.00068847692 0.00067189863 -388.97862 0 1220100 -388.97862 -388.97862 6.6275099e-07 -1.6001894e-06 1.8333526e-07 3.4051071e-06 -388.97862 0 1220200 -388.97862 -388.97862 -5.609659e-09 -2.5287709e-08 2.268359e-08 -1.4224858e-08 -388.97862 0 1220209 -388.97862 -388.97862 1.2776146e-08 2.0512395e-08 5.9003587e-09 1.1915684e-08 -388.97862 0 Loop time of 0.524324 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.978101595 -388.978619016 -388.978619016 Force two-norm initial, final = 0.382528 3.12577e-11 Force max component initial, final = 0.372935 2.47263e-11 Final line search alpha, max atom move = 1 2.47263e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43295 | 0.43295 | 0.43295 | 0.0 | 82.57 Neigh | 0.023683 | 0.023683 | 0.023683 | 0.0 | 4.52 Comm | 0.017171 | 0.017171 | 0.017171 | 0.0 | 3.27 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.11 Other | | 0.04976 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 57 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 : 1220209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220209 -388.97773 -388.97773 151.47912 86.233452 35.932927 332.27098 -388.97773 0 1220300 -388.97832 -388.97832 -2.4588988 -2.1248539 -3.1442536 -2.1075889 -388.97832 0 1220400 -388.97832 -388.97832 -0.37853993 -0.50376666 -0.43172723 -0.2001259 -388.97832 0 1220500 -388.97832 -388.97832 0.048647545 0.041078285 0.41515532 -0.31029097 -388.97832 0 1220600 -388.97832 -388.97832 -0.012690091 -0.01737299 -0.090362356 0.069665072 -388.97832 0 1220637 -388.97832 -388.97832 0.030539119 0.058712203 0.045892867 -0.012987713 -388.97832 0 Loop time of 0.361367 on 1 procs for 428 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 = -388.97772561 -388.978322348 -388.978322348 Force two-norm initial, final = 0.418014 9.14383e-05 Force max component initial, final = 0.400528 7.07879e-05 Final line search alpha, max atom move = 1 7.07879e-05 Iterations, force evaluations = 428 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29234 | 0.29234 | 0.29234 | 0.0 | 80.90 Neigh | 0.022005 | 0.022005 | 0.022005 | 0.0 | 6.09 Comm | 0.012395 | 0.012395 | 0.012395 | 0.0 | 3.43 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.11 Other | | 0.03414 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220637 -388.99081 -388.99081 151.97272 89.449149 57.49401 308.97501 -388.99081 0 1220700 -388.9913 -388.9913 -1.4573918 2.8358891 0.59125664 -7.799321 -388.9913 0 1220800 -388.99131 -388.99131 0.19959633 0.61744514 0.61814996 -0.6368061 -388.99131 0 1220900 -388.99132 -388.99132 0.059850139 -0.4605548 0.95138158 -0.31127636 -388.99132 0 1221000 -388.99132 -388.99132 0.0060260569 -0.026977772 -0.017636091 0.062692033 -388.99132 0 1221063 -388.99132 -388.99132 -9.5838118e-05 -0.00044617897 -0.00010404186 0.00026270648 -388.99132 0 Loop time of 0.337888 on 1 procs for 426 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 = -388.990812334 -388.991317745 -388.991317745 Force two-norm initial, final = 0.395526 2.12529e-06 Force max component initial, final = 0.37253 5.38072e-07 Final line search alpha, max atom move = 1 5.38072e-07 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27385 | 0.27385 | 0.27385 | 0.0 | 81.05 Neigh | 0.021104 | 0.021104 | 0.021104 | 0.0 | 6.25 Comm | 0.011556 | 0.011556 | 0.011556 | 0.0 | 3.42 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.12 Other | | 0.03092 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221063 -389.01625 -389.01625 69.638435 -34.394482 75.142339 168.16745 -389.01625 0 1221100 -389.01642 -389.01642 1.0718051 5.5088477 3.3168046 -5.610237 -389.01642 0 1221200 -389.01643 -389.01643 3.2015462 5.7122722 1.3761311 2.5162354 -389.01643 0 1221300 -389.01644 -389.01644 -3.2075917 -1.5898677 -0.56461572 -7.4682916 -389.01644 0 1221400 -389.01644 -389.01644 -0.027816135 -0.083555715 -0.014172238 0.014279548 -389.01644 0 1221500 -389.01644 -389.01644 0.00073250967 0.0011286782 -0.00038481987 0.0014536707 -389.01644 0 1221600 -389.01644 -389.01644 4.418843e-05 2.0170858e-05 2.0573058e-05 9.1821373e-05 -389.01644 0 1221700 -389.01644 -389.01644 6.7184301e-06 7.2214819e-06 2.035449e-06 1.0898359e-05 -389.01644 0 1221772 -389.01644 -389.01644 -2.2515432e-06 -3.2490893e-06 -2.94347e-06 -5.620702e-07 -389.01644 0 Loop time of 0.570472 on 1 procs for 709 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 = -389.016254704 -389.016437928 -389.016437928 Force two-norm initial, final = 0.229026 5.33967e-09 Force max component initial, final = 0.202805 3.91923e-09 Final line search alpha, max atom move = 1 3.91923e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47378 | 0.47378 | 0.47378 | 0.0 | 83.05 Neigh | 0.022203 | 0.022203 | 0.022203 | 0.0 | 3.89 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 3.35 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.12 Other | | 0.05457 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221772 -389.05001 -389.05001 1.471626 -127.80591 94.797799 37.422989 -389.05001 0 1221800 -389.05034 -389.05034 1.4775473 -0.40449203 4.0497908 0.78734313 -389.05034 0 1221900 -389.05034 -389.05034 -0.13502691 0.17836376 0.50049766 -1.0839421 -389.05034 0 1222000 -389.05034 -389.05034 -0.049411993 -0.05045936 -0.14471047 0.04693385 -389.05034 0 1222100 -389.05034 -389.05034 0.033713201 0.039480127 0.038066429 0.023593048 -389.05034 0 1222178 -389.05034 -389.05034 0.00027374406 0.0003144676 0.0002540505 0.00025271406 -389.05034 0 Loop time of 0.327903 on 1 procs for 406 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 = -389.050009081 -389.050340725 -389.050340725 Force two-norm initial, final = 0.208597 5.77986e-07 Force max component initial, final = 0.154145 3.7936e-07 Final line search alpha, max atom move = 1 3.7936e-07 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27978 | 0.27978 | 0.27978 | 0.0 | 85.33 Neigh | 0.003979 | 0.003979 | 0.003979 | 0.0 | 1.21 Comm | 0.010827 | 0.010827 | 0.010827 | 0.0 | 3.30 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.03 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.12 Other | | 0.03285 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222178 -389.09013 -389.09013 -34.221786 -147.71972 111.76932 -66.714955 -389.09013 0 1222200 -389.09087 -389.09087 -5.5258043 0.46219141 -5.1525182 -11.887086 -389.09087 0 1222300 -389.09088 -389.09088 -3.5371703 -3.1920773 0.78850391 -8.2079374 -389.09088 0 1222400 -389.09088 -389.09088 -0.6207723 1.7652137 -1.7340626 -1.8934681 -389.09088 0 1222500 -389.09088 -389.09088 -0.38447141 -0.30876925 -0.27609 -0.56855496 -389.09088 0 1222600 -389.09088 -389.09088 -0.051426446 -0.085447889 0.079560951 -0.1483924 -389.09088 0 1222700 -389.09088 -389.09088 -0.0053115744 0.011284697 -0.014876493 -0.012342928 -389.09088 0 1222800 -389.09088 -389.09088 -0.0088062048 -0.0039965405 -0.010817188 -0.011604886 -389.09088 0 1222881 -389.09088 -389.09088 0.0020941458 0.010154495 -0.00043789699 -0.0034341602 -389.09088 0 Loop time of 0.548857 on 1 procs for 703 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090128815 -389.09088275 -389.09088275 Force two-norm initial, final = 0.256141 1.31357e-05 Force max component initial, final = 0.178159 1.2249e-05 Final line search alpha, max atom move = 1 1.2249e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4653 | 0.4653 | 0.4653 | 0.0 | 84.78 Neigh | 0.011462 | 0.011462 | 0.011462 | 0.0 | 2.09 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 3.31 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.12 Other | | 0.05316 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1222881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222881 -389.13589 -389.13589 -70.407767 -138.42281 101.60951 -174.41 -389.13589 0 1222900 -389.13726 -389.13726 1.1637114 -0.62945004 4.0615531 0.059031093 -389.13726 0 1223000 -389.13735 -389.13735 -0.20471191 0.52012906 0.6282894 -1.7625542 -389.13735 0 1223100 -389.13735 -389.13735 -0.038446974 -0.58674674 0.53522043 -0.063814616 -389.13735 0 1223200 -389.13735 -389.13735 0.031777135 0.038624829 0.03307069 0.023635887 -389.13735 0 1223300 -389.13735 -389.13735 4.9483339e-05 -2.9498768e-07 1.5893145e-05 0.00013285186 -389.13735 0 1223400 -389.13735 -389.13735 5.3652445e-08 9.2696858e-08 5.7662256e-08 1.059822e-08 -389.13735 0 1223500 -389.13735 -389.13735 1.7477115e-08 3.2809761e-08 2.4877218e-08 -5.2556343e-09 -389.13735 0 1223533 -389.13735 -389.13735 -4.6480822e-09 -6.9071834e-09 -4.1049894e-09 -2.9320736e-09 -389.13735 0 Loop time of 0.51846 on 1 procs for 652 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.13589005 -389.137353632 -389.137353632 Force two-norm initial, final = 0.320358 1.1766e-11 Force max component initial, final = 0.21033 8.33025e-12 Final line search alpha, max atom move = 1 8.33025e-12 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43989 | 0.43989 | 0.43989 | 0.0 | 84.85 Neigh | 0.0096145 | 0.0096145 | 0.0096145 | 0.0 | 1.85 Comm | 0.017021 | 0.017021 | 0.017021 | 0.0 | 3.28 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.12 Other | | 0.05118 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223533 -389.18612 -389.18612 -86.31538 -95.587249 68.684936 -232.04383 -389.18612 0 1223600 -389.18779 -389.18779 7.4524247 -4.1461533 15.966522 10.536906 -389.18779 0 1223700 -389.18781 -389.18781 0.32581039 0.66023534 0.3749807 -0.057784853 -389.18781 0 1223800 -389.18781 -389.18781 0.018729869 0.019599749 0.016731611 0.019858247 -389.18781 0 1223900 -389.18781 -389.18781 1.3547831e-05 0.00053984673 0.00033029902 -0.00082950225 -389.18781 0 1224000 -389.18781 -389.18781 2.0556291e-06 2.3112264e-06 1.739702e-06 2.1159591e-06 -389.18781 0 1224026 -389.18781 -389.18781 3.1111957e-09 -1.0083531e-09 5.3078818e-09 5.0340584e-09 -389.18781 0 Loop time of 0.391886 on 1 procs for 493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.186115782 -389.187809954 -389.187809954 Force two-norm initial, final = 0.33944 1.22511e-11 Force max component initial, final = 0.279791 6.39753e-12 Final line search alpha, max atom move = 1 6.39753e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3258 | 0.3258 | 0.3258 | 0.0 | 83.14 Neigh | 0.014966 | 0.014966 | 0.014966 | 0.0 | 3.82 Comm | 0.01309 | 0.01309 | 0.01309 | 0.0 | 3.34 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.11 Other | | 0.0375 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224026 -389.2365 -389.2365 -98.272798 -59.500387 35.465155 -270.78316 -389.2365 0 1224100 -389.23812 -389.23812 -2.7215408 -2.4125539 -3.0246445 -2.7274239 -389.23812 0 1224200 -389.23813 -389.23813 0.31455228 0.4635651 -0.072379137 0.55247089 -389.23813 0 1224300 -389.23814 -389.23814 0.8192818 0.81076949 0.90264985 0.74442606 -389.23814 0 1224400 -389.23814 -389.23814 0.0099915066 0.010878489 0.008560764 0.010535267 -389.23814 0 1224500 -389.23814 -389.23814 1.5729909e-06 -1.4340057e-06 -1.1548071e-05 1.7701049e-05 -389.23814 0 1224600 -389.23814 -389.23814 -1.4961348e-08 4.0104436e-07 -3.6733029e-07 -7.8598112e-08 -389.23814 0 1224670 -389.23814 -389.23814 1.2446876e-08 -1.9492571e-09 1.2880811e-08 2.6409074e-08 -389.23814 0 Loop time of 0.523945 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.236504899 -389.238136953 -389.238136953 Force two-norm initial, final = 0.357454 3.61236e-11 Force max component initial, final = 0.326446 3.1843e-11 Final line search alpha, max atom move = 1 3.1843e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42378 | 0.42378 | 0.42378 | 0.0 | 80.88 Neigh | 0.031798 | 0.031798 | 0.031798 | 0.0 | 6.07 Comm | 0.017545 | 0.017545 | 0.017545 | 0.0 | 3.35 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.11 Other | | 0.05012 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 73 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 : 1224670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224670 -389.28252 -389.28252 -87.46995 6.4109177 18.316585 -287.13735 -389.28252 0 1224700 -389.28377 -389.28377 -18.113408 -34.081459 -1.1130302 -19.145733 -389.28377 0 1224800 -389.28388 -389.28388 -1.0951546 -3.1108994 0.015340712 -0.18990493 -389.28388 0 1224900 -389.28388 -389.28388 -0.2825837 -0.25853148 -0.32144396 -0.26777568 -389.28388 0 1225000 -389.28388 -389.28388 -0.00020078944 0.0011178934 -0.0019192312 0.00019896945 -389.28388 0 1225100 -389.28388 -389.28388 1.2110778e-06 1.0685667e-06 1.388764e-06 1.1759027e-06 -389.28388 0 1225121 -389.28388 -389.28388 1.6615081e-08 3.2967077e-08 3.7604163e-08 -2.0725997e-08 -389.28388 0 Loop time of 0.335802 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282523173 -389.28387607 -389.28387607 Force two-norm initial, final = 0.360566 8.80103e-11 Force max component initial, final = 0.346097 4.5312e-11 Final line search alpha, max atom move = 1 4.5312e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27606 | 0.27606 | 0.27606 | 0.0 | 82.21 Neigh | 0.017038 | 0.017038 | 0.017038 | 0.0 | 5.07 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 3.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.11 Other | | 0.03122 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225121 -389.31885 -389.31885 -47.387665 95.19537 17.797373 -255.15574 -389.31885 0 1225200 -389.31961 -389.31961 -4.1605901 -14.633955 -9.5981021 11.750287 -389.31961 0 1225300 -389.31963 -389.31963 -0.31823118 -0.012792695 -0.48016057 -0.46174028 -389.31963 0 1225400 -389.31963 -389.31963 0.54166077 0.71519463 0.48128853 0.42849916 -389.31963 0 1225500 -389.31963 -389.31963 0.22091402 0.64399621 -0.044539163 0.063285005 -389.31963 0 1225600 -389.31963 -389.31963 -0.00038031365 0.0023336456 -0.003932593 0.00045800641 -389.31963 0 1225700 -389.31963 -389.31963 -0.00016075216 -0.00017378609 -0.000140377 -0.00016809341 -389.31963 0 1225800 -389.31963 -389.31963 -4.9279793e-08 5.3570202e-08 -9.9702802e-07 7.9561844e-07 -389.31963 0 1225900 -389.31963 -389.31963 -4.2447688e-09 -3.1630153e-09 -1.8234693e-08 8.663402e-09 -389.31963 0 1226000 -389.31963 -389.31963 4.0470183e-09 2.7506155e-09 6.3385537e-09 3.0518858e-09 -389.31963 0 1226086 -389.31963 -389.31963 -6.2738272e-09 -8.3672208e-09 1.8279286e-09 -1.2282189e-08 -389.31963 0 Loop time of 0.737432 on 1 procs for 965 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.318847537 -389.319626967 -389.319626967 Force two-norm initial, final = 0.334992 1.87502e-11 Force max component initial, final = 0.307495 1.48061e-11 Final line search alpha, max atom move = 1 1.48061e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61517 | 0.61517 | 0.61517 | 0.0 | 83.42 Neigh | 0.026196 | 0.026196 | 0.026196 | 0.0 | 3.55 Comm | 0.024357 | 0.024357 | 0.024357 | 0.0 | 3.30 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.11 Other | | 0.0707 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226086 -389.33937 -389.33937 -9.2338878 135.75277 26.861186 -190.31562 -389.33937 0 1226100 -389.33956 -389.33956 -5.3106626 -11.75027 -4.1018994 -0.079818935 -389.33956 0 1226200 -389.33963 -389.33963 -10.25795 -7.939274 -4.1764417 -18.658136 -389.33963 0 1226300 -389.33963 -389.33963 0.0519185 -0.076444933 -0.24282777 0.4750282 -389.33963 0 1226400 -389.33963 -389.33963 -0.12865124 -0.050043165 -0.068922225 -0.26698834 -389.33963 0 1226500 -389.33963 -389.33963 -0.0041408145 0.0044299227 -0.0017416143 -0.015110752 -389.33963 0 1226600 -389.33963 -389.33963 -1.4372517e-05 -2.4210796e-05 -1.2975142e-05 -5.9316134e-06 -389.33963 0 1226640 -389.33963 -389.33963 -1.5156095e-07 -7.4335793e-07 -7.6694852e-07 1.0556236e-06 -389.33963 0 Loop time of 0.490626 on 1 procs for 554 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 = -389.339367464 -389.339634129 -389.339634129 Force two-norm initial, final = 0.284637 3.57719e-09 Force max component initial, final = 0.22933 1.27239e-09 Final line search alpha, max atom move = 1 1.27239e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37042 | 0.37042 | 0.37042 | 0.0 | 75.50 Neigh | 0.058449 | 0.058449 | 0.058449 | 0.0 | 11.91 Comm | 0.017393 | 0.017393 | 0.017393 | 0.0 | 3.55 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.10 Other | | 0.04374 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 140 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226640 -389.34042 -389.34042 -22.947566 89.066146 7.0940756 -165.00292 -389.34042 0 1226700 -389.34058 -389.34058 -0.13590302 -0.098319807 0.25840645 -0.5677957 -389.34058 0 1226800 -389.34058 -389.34058 0.75811914 1.2011952 0.32753926 0.74562294 -389.34058 0 1226900 -389.34058 -389.34058 0.16747431 0.41933344 -0.024024597 0.1071141 -389.34058 0 1227000 -389.34058 -389.34058 0.0007726412 -0.0023798522 0.068242404 -0.063544628 -389.34058 0 1227100 -389.34058 -389.34058 -0.0016422233 -0.0057516293 -0.0079343182 0.0087592777 -389.34058 0 1227200 -389.34058 -389.34058 3.9246618e-06 -2.2715504e-05 1.6590943e-05 1.7898546e-05 -389.34058 0 1227300 -389.34058 -389.34058 5.135966e-09 2.6246858e-10 1.3043037e-08 2.1023919e-09 -389.34058 0 1227332 -389.34058 -389.34058 5.29191e-09 -2.883682e-08 1.2060296e-08 3.2652253e-08 -389.34058 0 Loop time of 0.508354 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340423821 -389.340580931 -389.340580931 Force two-norm initial, final = 0.227305 6.09757e-11 Force max component initial, final = 0.198822 3.93531e-11 Final line search alpha, max atom move = 1 3.93531e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43499 | 0.43499 | 0.43499 | 0.0 | 85.57 Neigh | 0.0066483 | 0.0066483 | 0.0066483 | 0.0 | 1.31 Comm | 0.016109 | 0.016109 | 0.016109 | 0.0 | 3.17 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.03 Modify | 0.00060368 | 0.00060368 | 0.00060368 | 0.0 | 0.12 Other | | 0.04987 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227332 -389.32094 -389.32094 -21.743521 34.00954 -20.186681 -79.05342 -389.32094 0 1227400 -389.32116 -389.32116 -0.013473156 -0.19503082 0.45596058 -0.30134923 -389.32116 0 1227500 -389.32116 -389.32116 0.0002482875 -0.0011681513 0.0013105649 0.00060244886 -389.32116 0 1227600 -389.32116 -389.32116 2.6998781e-05 0.00027118269 0.00011646771 -0.00030665405 -389.32116 0 1227700 -389.32116 -389.32116 -4.2576406e-07 -4.6428926e-07 -4.9285533e-07 -3.201476e-07 -389.32116 0 1227704 -389.32116 -389.32116 1.2798651e-06 1.2716094e-06 1.2860039e-06 1.2819821e-06 -389.32116 0 Loop time of 0.270676 on 1 procs for 372 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 = -389.320943211 -389.321158756 -389.321158756 Force two-norm initial, final = 0.121288 2.75086e-09 Force max component initial, final = 0.0952529 1.54948e-09 Final line search alpha, max atom move = 1 1.54948e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23151 | 0.23151 | 0.23151 | 0.0 | 85.53 Neigh | 0.0038309 | 0.0038309 | 0.0038309 | 0.0 | 1.42 Comm | 0.0085306 | 0.0085306 | 0.0085306 | 0.0 | 3.15 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.04 Modify | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.12 Other | | 0.02637 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1227704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227704 -389.27991 -389.27991 -3.8550932 -19.52544 -40.692598 48.652758 -389.27991 0 1227800 -389.28063 -389.28063 -0.26382676 0.11227955 -0.35829592 -0.54546393 -389.28063 0 1227900 -389.28063 -389.28063 -0.12541224 -0.25706205 -0.11285405 -0.0063206339 -389.28063 0 1228000 -389.28063 -389.28063 -0.019107863 -0.030131366 -0.011743066 -0.015449157 -389.28063 0 1228100 -389.28063 -389.28063 -0.012206589 -0.012797635 -0.011469593 -0.012352539 -389.28063 0 1228200 -389.28063 -389.28063 -5.0840692e-08 -6.6392651e-06 -5.2339455e-07 7.0101376e-06 -389.28063 0 1228234 -389.28063 -389.28063 -1.5546294e-08 5.2547255e-09 1.0475306e-08 -6.2368914e-08 -389.28063 0 Loop time of 0.410831 on 1 procs for 530 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.279908692 -389.280633275 -389.280633275 Force two-norm initial, final = 0.135068 2.32318e-10 Force max component initial, final = 0.0586211 7.51433e-11 Final line search alpha, max atom move = 0.5 3.75717e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35046 | 0.35046 | 0.35046 | 0.0 | 85.31 Neigh | 0.0052111 | 0.0052111 | 0.0052111 | 0.0 | 1.27 Comm | 0.013062 | 0.013062 | 0.013062 | 0.0 | 3.18 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.11 Other | | 0.04155 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228234 -389.2189 -389.2189 5.106819 -78.539657 -53.527411 147.38753 -389.2189 0 1228300 -389.22031 -389.22031 0.16928253 -0.81521303 0.60963945 0.71342116 -389.22031 0 1228400 -389.22031 -389.22031 -0.37662327 -0.20403681 -0.44368372 -0.48214928 -389.22031 0 1228500 -389.22031 -389.22031 0.00070562683 0.00073938929 0.000711792 0.00066569919 -389.22031 0 1228600 -389.22031 -389.22031 6.2272053e-07 1.4013232e-05 1.3430456e-07 -1.2279375e-05 -389.22031 0 1228641 -389.22031 -389.22031 2.3101886e-05 5.6781696e-05 3.6384655e-05 -2.3860694e-05 -389.22031 0 Loop time of 0.301562 on 1 procs for 407 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 = -389.218903026 -389.220307782 -389.220307782 Force two-norm initial, final = 0.258694 8.7005e-08 Force max component initial, final = 0.177585 6.84254e-08 Final line search alpha, max atom move = 1 6.84254e-08 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25446 | 0.25446 | 0.25446 | 0.0 | 84.38 Neigh | 0.0071843 | 0.0071843 | 0.0071843 | 0.0 | 2.38 Comm | 0.0095878 | 0.0095878 | 0.0095878 | 0.0 | 3.18 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.03 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.13 Other | | 0.02986 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228641 -389.14146 -389.14146 4.4895959 -137.48596 -69.889222 220.84397 -389.14146 0 1228700 -389.14357 -389.14357 -14.406516 -22.910958 -8.0374838 -12.271107 -389.14357 0 1228800 -389.14357 -389.14357 -0.33744493 -1.2796721 0.30520902 -0.037871736 -389.14357 0 1228900 -389.14357 -389.14357 -1.2800615 -1.0869153 -1.4255396 -1.3277295 -389.14357 0 1229000 -389.14357 -389.14357 0.63287938 0.64484616 0.677475 0.57631699 -389.14357 0 1229100 -389.14357 -389.14357 -0.20019899 -0.085669651 -0.20696953 -0.3079578 -389.14357 0 1229200 -389.14357 -389.14357 -0.0001636741 -0.00016054108 -0.00011482005 -0.00021566118 -389.14357 0 1229300 -389.14357 -389.14357 -9.7512391e-06 -0.00011199857 -5.195027e-06 8.7939882e-05 -389.14357 0 1229400 -389.14357 -389.14357 -3.362591e-08 -1.2610253e-07 2.1068908e-08 4.1558943e-09 -389.14357 0 1229500 -389.14357 -389.14357 -2.6386696e-08 -2.1361025e-08 -7.8140482e-08 2.0341419e-08 -389.14357 0 1229591 -389.14357 -389.14357 -3.4418721e-09 -3.73587e-09 -1.4535659e-09 -5.1361806e-09 -389.14357 0 Loop time of 0.728796 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.141458791 -389.143574243 -389.143574243 Force two-norm initial, final = 0.371626 9.93755e-12 Force max component initial, final = 0.266093 6.18707e-12 Final line search alpha, max atom move = 1 6.18707e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61521 | 0.61521 | 0.61521 | 0.0 | 84.42 Neigh | 0.01446 | 0.01446 | 0.01446 | 0.0 | 1.98 Comm | 0.023604 | 0.023604 | 0.023604 | 0.0 | 3.24 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.12 Other | | 0.07448 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229591 -389.05327 -389.05327 24.495648 -153.94136 -71.639177 299.06748 -389.05327 0 1229600 -389.05602 -389.05602 -22.300403 -18.432106 -19.77887 -28.690232 -389.05602 0 1229700 -389.05623 -389.05623 -0.56046195 -1.5687982 -1.6509293 1.5383417 -389.05623 0 1229800 -389.05624 -389.05624 -1.7378721 -1.856882 -1.9518363 -1.404898 -389.05624 0 1229900 -389.05624 -389.05624 0.0019133528 0.00030650057 -0.063698518 0.069132076 -389.05624 0 1230000 -389.05624 -389.05624 0.0011115936 0.01063982 -0.0082083957 0.00090335646 -389.05624 0 1230100 -389.05624 -389.05624 0.00083904518 0.00052296086 0.001034407 0.00095976764 -389.05624 0 1230200 -389.05624 -389.05624 1.7618468e-06 4.608244e-06 -3.9092444e-06 4.5865409e-06 -389.05624 0 1230300 -389.05624 -389.05624 5.6516573e-09 4.915219e-09 5.5278972e-09 6.5118557e-09 -389.05624 0 1230329 -389.05624 -389.05624 -7.0299677e-09 -1.1252189e-08 -7.6315258e-09 -2.2061881e-09 -389.05624 0 Loop time of 0.562545 on 1 procs for 738 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.053271691 -389.056235469 -389.056235469 Force two-norm initial, final = 0.46406 2.2504e-11 Force max component initial, final = 0.360347 1.35619e-11 Final line search alpha, max atom move = 1 1.35619e-11 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47356 | 0.47356 | 0.47356 | 0.0 | 84.18 Neigh | 0.016551 | 0.016551 | 0.016551 | 0.0 | 2.94 Comm | 0.018055 | 0.018055 | 0.018055 | 0.0 | 3.21 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.03 Modify | 0.00064898 | 0.00064898 | 0.00064898 | 0.0 | 0.12 Other | | 0.05356 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1230329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230329 -388.96323 -388.96323 105.19628 -71.564487 -40.181758 427.33508 -388.96323 0 1230400 -388.96755 -388.96755 -12.237513 -9.5739115 -8.1654445 -18.973183 -388.96755 0 1230500 -388.96759 -388.96759 0.21869521 0.19531016 0.26458093 0.19619455 -388.96759 0 1230600 -388.96759 -388.96759 0.014783951 0.014814056 -0.0050636037 0.0346014 -388.96759 0 1230700 -388.96759 -388.96759 -0.0011673564 -0.0010618617 -0.0011647088 -0.0012754988 -388.96759 0 1230800 -388.96759 -388.96759 -1.2514265e-08 -4.798717e-08 -2.0232036e-08 3.067641e-08 -388.96759 0 1230900 -388.96759 -388.96759 1.5027791e-08 1.7093147e-08 4.8717906e-08 -2.0727679e-08 -388.96759 0 1231000 -388.96759 -388.96759 1.3113944e-11 1.8888455e-09 -2.319012e-09 4.6950837e-10 -388.96759 0 1231038 -388.96759 -388.96759 -7.7764359e-10 -4.5719371e-12 -8.686695e-10 -1.4596893e-09 -388.96759 0 Loop time of 0.548147 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.963231779 -388.967587136 -388.967587136 Force two-norm initial, final = 0.575676 2.2661e-12 Force max component initial, final = 0.514928 1.75851e-12 Final line search alpha, max atom move = 1 1.75851e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45263 | 0.45263 | 0.45263 | 0.0 | 82.57 Neigh | 0.025698 | 0.025698 | 0.025698 | 0.0 | 4.69 Comm | 0.017561 | 0.017561 | 0.017561 | 0.0 | 3.20 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.03 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.11 Other | | 0.0515 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231038 -389.01376 -389.01376 -103.8037 -9.8196264 6.6187424 -308.21022 -389.01376 0 1231100 -389.01493 -389.01493 1.109733 2.6197252 0.57936581 0.13010784 -389.01493 0 1231200 -389.01495 -389.01495 -0.491993 0.040188496 0.25424097 -1.7704085 -389.01495 0 1231300 -389.01495 -389.01495 -0.021822543 -0.29355935 0.2052944 0.022797317 -389.01495 0 1231400 -389.01495 -389.01495 0.69651001 0.18551539 1.0485858 0.85542881 -389.01495 0 1231500 -389.01495 -389.01495 0.009190031 0.015630764 -0.0027655639 0.014704893 -389.01495 0 1231600 -389.01495 -389.01495 7.2159685e-05 8.8370564e-05 6.4168069e-05 6.3940421e-05 -389.01495 0 1231700 -389.01495 -389.01495 6.5011856e-07 -1.214551e-06 1.2605072e-06 1.9043995e-06 -389.01495 0 1231800 -389.01495 -389.01495 4.1145265e-08 3.9625554e-07 -2.2690676e-07 -4.5912982e-08 -389.01495 0 1231883 -389.01495 -389.01495 -3.283443e-09 -3.7152387e-09 -2.9968113e-09 -3.1382792e-09 -389.01495 0 Loop time of 0.667624 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 = -389.013756967 -389.014950544 -389.014950544 Force two-norm initial, final = 0.384534 1.10001e-11 Force max component initial, final = 0.371472 4.47659e-12 Final line search alpha, max atom move = 1 4.47659e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55162 | 0.55162 | 0.55162 | 0.0 | 82.62 Neigh | 0.03017 | 0.03017 | 0.03017 | 0.0 | 4.52 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 3.22 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.12 Other | | 0.06336 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231883 -388.93227 -388.93227 176.97444 76.256899 -31.712008 486.37844 -388.93227 0 1231900 -388.9362 -388.9362 61.624453 138.52538 74.026092 -27.678112 -388.9362 0 1232000 -388.93676 -388.93676 -1.1890835 1.196158 -2.2035582 -2.5598504 -388.93676 0 1232100 -388.93677 -388.93677 0.43627238 0.69671026 0.23732656 0.37478032 -388.93677 0 1232200 -388.93677 -388.93677 0.28988949 0.55939046 0.34462846 -0.034350437 -388.93677 0 1232300 -388.93677 -388.93677 -0.00065770908 0.038170536 -0.016055272 -0.024088392 -388.93677 0 1232400 -388.93677 -388.93677 2.0900194e-07 -1.1859806e-05 5.9086184e-06 6.5781931e-06 -388.93677 0 1232500 -388.93677 -388.93677 2.6453678e-08 2.5384255e-08 4.1096081e-08 1.2880697e-08 -388.93677 0 1232600 -388.93677 -388.93677 -2.2285612e-09 -1.0457331e-08 7.4164447e-09 -3.6447969e-09 -388.93677 0 1232656 -388.93677 -388.93677 -1.5150989e-09 1.1124038e-09 -7.3894363e-10 -4.9187569e-09 -388.93677 0 Loop time of 0.624734 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932268073 -388.936767113 -388.936767113 Force two-norm initial, final = 0.637199 7.50863e-12 Force max component initial, final = 0.586094 5.92633e-12 Final line search alpha, max atom move = 1 5.92633e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52059 | 0.52059 | 0.52059 | 0.0 | 83.33 Neigh | 0.023492 | 0.023492 | 0.023492 | 0.0 | 3.76 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 3.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.11 Other | | 0.05989 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232656 -388.86638 -388.86638 225.63022 220.19894 -46.80491 503.49662 -388.86638 0 1232700 -388.87042 -388.87042 -9.7711349 -8.274023 -8.6665623 -12.372819 -388.87042 0 1232800 -388.87063 -388.87063 1.5244174 1.9156451 4.2458708 -1.5882638 -388.87063 0 1232900 -388.87064 -388.87064 1.188508 2.1322059 0.32343087 1.1098873 -388.87064 0 1233000 -388.87064 -388.87064 0.11257159 0.83783426 0.28664239 -0.78676189 -388.87064 0 1233100 -388.87064 -388.87064 0.062138441 0.074596221 0.0014691702 0.11034993 -388.87064 0 1233200 -388.87064 -388.87064 0.11065423 -0.16685507 0.27126491 0.22755285 -388.87064 0 1233300 -388.87064 -388.87064 0.017058861 0.021961528 0.011218382 0.017996672 -388.87064 0 1233387 -388.87064 -388.87064 -9.8035588e-06 -0.00044901041 0.0006796589 -0.00026005917 -388.87064 0 Loop time of 0.596938 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.866381241 -388.870639137 -388.870639137 Force two-norm initial, final = 0.695545 1.33734e-06 Force max component initial, final = 0.60694 8.19916e-07 Final line search alpha, max atom move = 1 8.19916e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4902 | 0.4902 | 0.4902 | 0.0 | 82.12 Neigh | 0.030374 | 0.030374 | 0.030374 | 0.0 | 5.09 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 3.24 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.12 Other | | 0.05614 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233387 -388.81424 -388.81424 197.0948 238.76356 -74.152292 426.67312 -388.81424 0 1233400 -388.81669 -388.81669 -86.826067 -97.682809 -120.07611 -42.719285 -388.81669 0 1233500 -388.81725 -388.81725 0.53380022 1.0146751 -0.70549858 1.2922242 -388.81725 0 1233600 -388.81726 -388.81726 0.29271325 -0.31593048 -0.45982671 1.6538969 -388.81726 0 1233700 -388.81726 -388.81726 0.078490978 0.08647123 0.0026185776 0.14638313 -388.81726 0 1233800 -388.81726 -388.81726 -1.2915342 -1.442742 -1.205549 -1.2263116 -388.81726 0 1233900 -388.81726 -388.81726 0.00010960947 -0.0045279396 0.0014495285 0.0034072394 -388.81726 0 1234000 -388.81726 -388.81726 1.4795623e-06 -3.3639525e-05 0.00012168405 -8.3605838e-05 -388.81726 0 1234100 -388.81726 -388.81726 -1.1450704e-06 -1.1659202e-06 -1.2887707e-06 -9.8052025e-07 -388.81726 0 1234200 -388.81726 -388.81726 2.7948623e-10 -1.1937698e-08 -4.1608098e-09 1.6936967e-08 -388.81726 0 1234300 -388.81726 -388.81726 -6.2299231e-09 -5.5365909e-09 -3.0440189e-09 -1.010916e-08 -388.81726 0 1234335 -388.81726 -388.81726 -1.4928439e-09 2.3271988e-10 5.1498718e-10 -5.2262388e-09 -388.81726 0 Loop time of 0.785977 on 1 procs for 948 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 = -388.814235582 -388.81726169 -388.81726169 Force two-norm initial, final = 0.6171 6.55155e-12 Force max component initial, final = 0.514577 6.3024e-12 Final line search alpha, max atom move = 1 6.3024e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64813 | 0.64813 | 0.64813 | 0.0 | 82.46 Neigh | 0.036345 | 0.036345 | 0.036345 | 0.0 | 4.62 Comm | 0.025231 | 0.025231 | 0.025231 | 0.0 | 3.21 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.03 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.11 Other | | 0.07517 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234335 -388.77303 -388.77303 112.31196 131.04004 -96.595357 302.4912 -388.77303 0 1234400 -388.77454 -388.77454 7.8978891 29.856476 6.7480744 -12.910883 -388.77454 0 1234500 -388.77458 -388.77458 0.83077093 1.3809803 0.43961652 0.67171597 -388.77458 0 1234600 -388.77458 -388.77458 0.3698677 0.31703442 0.44661808 0.34595059 -388.77458 0 1234700 -388.77458 -388.77458 0.00041867835 0.00048947347 -0.00063602288 0.0014025845 -388.77458 0 1234800 -388.77458 -388.77458 -1.4732269e-05 5.5172892e-05 0.00032015622 -0.00041952592 -388.77458 0 1234900 -388.77458 -388.77458 -1.2205617e-09 -5.7446506e-08 -2.8272744e-08 8.2057565e-08 -388.77458 0 1235000 -388.77458 -388.77458 -8.5022851e-09 -5.6558158e-09 -7.2358301e-09 -1.2615209e-08 -388.77458 0 1235091 -388.77458 -388.77458 7.5015114e-09 5.3903011e-09 5.9681053e-09 1.1146128e-08 -388.77458 0 Loop time of 0.59469 on 1 procs for 756 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 = -388.773031412 -388.774578654 -388.774578654 Force two-norm initial, final = 0.426977 1.66334e-11 Force max component initial, final = 0.364974 1.34466e-11 Final line search alpha, max atom move = 1 1.34466e-11 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49206 | 0.49206 | 0.49206 | 0.0 | 82.74 Neigh | 0.027166 | 0.027166 | 0.027166 | 0.0 | 4.57 Comm | 0.019079 | 0.019079 | 0.019079 | 0.0 | 3.21 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.11 Other | | 0.05559 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 65 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235091 -388.74239 -388.74239 45.833182 3.4341284 -93.930815 227.99623 -388.74239 0 1235100 -388.74286 -388.74286 22.987353 -89.461634 31.89808 126.52561 -388.74286 0 1235200 -388.74319 -388.74319 4.4258064 -0.52216015 4.7701917 9.0293878 -388.74319 0 1235300 -388.7432 -388.7432 -0.54252695 -0.63281646 -1.0909364 0.09617196 -388.7432 0 1235400 -388.7432 -388.7432 -0.12683931 -0.13250047 -0.34412158 0.096104127 -388.7432 0 1235500 -388.7432 -388.7432 0.37697603 0.36563352 0.27159396 0.4937006 -388.7432 0 1235600 -388.7432 -388.7432 0.00045428457 0.00043688718 0.0005893806 0.00033658594 -388.7432 0 1235700 -388.7432 -388.7432 0.00076903168 0.00040572181 0.0013304846 0.0005708886 -388.7432 0 1235800 -388.7432 -388.7432 1.2599599e-06 4.7769088e-07 2.0249518e-06 1.2772371e-06 -388.7432 0 1235900 -388.7432 -388.7432 1.5997522e-07 4.0954311e-07 3.4505597e-08 3.5876935e-08 -388.7432 0 1235976 -388.7432 -388.7432 -2.1024392e-08 -2.6198281e-08 -1.8062925e-08 -1.8811971e-08 -388.7432 0 Loop time of 0.689935 on 1 procs for 885 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.742393491 -388.743197412 -388.743197412 Force two-norm initial, final = 0.304174 4.47425e-11 Force max component initial, final = 0.27518 3.16266e-11 Final line search alpha, max atom move = 1 3.16266e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57693 | 0.57693 | 0.57693 | 0.0 | 83.62 Neigh | 0.025182 | 0.025182 | 0.025182 | 0.0 | 3.65 Comm | 0.021858 | 0.021858 | 0.021858 | 0.0 | 3.17 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.12 Other | | 0.06498 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 1235976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235976 -388.72691 -388.72691 39.110828 -15.043012 -57.39955 189.77505 -388.72691 0 1236000 -388.72728 -388.72728 4.9450589 7.976015 6.2189631 0.6401986 -388.72728 0 1236100 -388.72738 -388.72738 1.0324544 0.16882551 1.3983412 1.5301963 -388.72738 0 1236200 -388.72738 -388.72738 0.67183058 1.2911687 0.27017779 0.45414519 -388.72738 0 1236300 -388.72738 -388.72738 0.82299198 0.89365771 0.37940157 1.1959167 -388.72738 0 1236400 -388.72738 -388.72738 -0.014112473 -0.034025659 -0.0023811521 -0.0059306074 -388.72738 0 1236500 -388.72738 -388.72738 0.00028685412 0.002496299 -0.00269811 0.0010623733 -388.72738 0 1236600 -388.72738 -388.72738 0.00013326158 0.00013082549 0.00017290378 9.6055463e-05 -388.72738 0 1236700 -388.72738 -388.72738 -1.9765095e-09 -1.6992357e-07 1.1310698e-07 5.0887064e-08 -388.72738 0 1236800 -388.72738 -388.72738 -1.6120448e-09 1.0262266e-08 -2.7282894e-08 1.2184493e-08 -388.72738 0 1236821 -388.72738 -388.72738 -1.0522833e-09 7.8073184e-09 4.0455256e-09 -1.5009694e-08 -388.72738 0 Loop time of 0.676894 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.726913657 -388.7273834 -388.7273834 Force two-norm initial, final = 0.243129 2.24752e-11 Force max component initial, final = 0.229099 1.8117e-11 Final line search alpha, max atom move = 1 1.8117e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56617 | 0.56617 | 0.56617 | 0.0 | 83.64 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 3.39 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 3.18 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.03 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.12 Other | | 0.0653 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236821 -388.73093 -388.73093 68.768794 59.426954 2.5004338 144.37899 -388.73093 0 1236900 -388.7311 -388.7311 3.8486318 12.585091 2.4725515 -3.511747 -388.7311 0 1237000 -388.7311 -388.7311 0.32296914 0.25761771 0.15720865 0.55408107 -388.7311 0 1237100 -388.7311 -388.7311 0.29927041 0.28312651 0.16123737 0.45344735 -388.7311 0 1237200 -388.7311 -388.7311 0.0027115336 0.0029798792 0.0011341394 0.0040205821 -388.7311 0 1237300 -388.7311 -388.7311 0.0001268947 0.00051213173 -0.00013910601 7.6583914e-06 -388.7311 0 1237400 -388.7311 -388.7311 2.2364727e-06 9.0213628e-06 4.8185517e-05 -5.0497461e-05 -388.7311 0 1237500 -388.7311 -388.7311 3.1804134e-06 3.0696514e-06 3.1841911e-06 3.2873976e-06 -388.7311 0 1237579 -388.7311 -388.7311 5.367238e-09 -4.546416e-09 8.295614e-10 1.9818569e-08 -388.7311 0 Loop time of 0.619209 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 = -388.730931016 -388.731099821 -388.731099821 Force two-norm initial, final = 0.189302 5.68117e-11 Force max component initial, final = 0.17433 2.39289e-11 Final line search alpha, max atom move = 1 2.39289e-11 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51399 | 0.51399 | 0.51399 | 0.0 | 83.01 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 3.88 Comm | 0.020759 | 0.020759 | 0.020759 | 0.0 | 3.35 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.12 Other | | 0.05954 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237579 -388.75253 -388.75253 75.55096 96.21042 53.552739 76.889722 -388.75253 0 1237600 -388.75258 -388.75258 0.10964929 0.42044604 -1.0380657 0.94656753 -388.75258 0 1237700 -388.75258 -388.75258 0.022344656 0.095810467 0.096623279 -0.12539978 -388.75258 0 1237800 -388.75258 -388.75258 0.013779682 0.013737037 0.018389547 0.0092124625 -388.75258 0 1237900 -388.75258 -388.75258 0.00020943116 0.00016685692 -0.00029719478 0.00075863133 -388.75258 0 1238000 -388.75258 -388.75258 8.7867801e-09 7.3482873e-09 1.9194817e-09 1.7092571e-08 -388.75258 0 1238100 -388.75258 -388.75258 7.8435508e-08 2.8545763e-08 7.3893277e-08 1.3286749e-07 -388.75258 0 1238158 -388.75258 -388.75258 7.3067243e-09 1.1336308e-08 4.340505e-09 6.2433598e-09 -388.75258 0 Loop time of 0.423364 on 1 procs for 579 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 = -388.75252583 -388.752584845 -388.752584845 Force two-norm initial, final = 0.164295 1.8643e-11 Force max component initial, final = 0.116187 1.36906e-11 Final line search alpha, max atom move = 1 1.36906e-11 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36367 | 0.36367 | 0.36367 | 0.0 | 85.90 Neigh | 0.0051682 | 0.0051682 | 0.0051682 | 0.0 | 1.22 Comm | 0.013723 | 0.013723 | 0.013723 | 0.0 | 3.24 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.12 Other | | 0.04018 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238158 -388.78528 -388.78528 30.562935 18.235132 78.817815 -5.3641413 -388.78528 0 1238200 -388.7855 -388.7855 -0.26189882 -0.85169554 2.1218814 -2.0558823 -388.7855 0 1238300 -388.7855 -388.7855 -0.14969066 -0.13290811 -0.16572116 -0.15044272 -388.7855 0 1238400 -388.7855 -388.7855 0.010709141 0.010611071 0.0068112616 0.01470509 -388.7855 0 1238500 -388.7855 -388.7855 0.00045612251 0.00067517048 0.00048574818 0.00020744885 -388.7855 0 1238600 -388.7855 -388.7855 -1.3768968e-06 -4.7637501e-07 2.6103679e-07 -3.9153523e-06 -388.7855 0 1238700 -388.7855 -388.7855 3.1007645e-10 -1.3347136e-08 1.2165638e-08 2.1117275e-09 -388.7855 0 1238723 -388.7855 -388.7855 -2.8139772e-09 -7.0188326e-09 -3.298619e-10 -1.093237e-09 -388.7855 0 Loop time of 0.451038 on 1 procs for 565 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 = -388.785282954 -388.785497631 -388.785497631 Force two-norm initial, final = 0.111349 9.06487e-12 Force max component initial, final = 0.0951923 8.47722e-12 Final line search alpha, max atom move = 1 8.47722e-12 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38201 | 0.38201 | 0.38201 | 0.0 | 84.70 Neigh | 0.0095267 | 0.0095267 | 0.0095267 | 0.0 | 2.11 Comm | 0.014742 | 0.014742 | 0.014742 | 0.0 | 3.27 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.03 Modify | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.12 Other | | 0.04407 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15416 ave 15416 max 15416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15416 Ave neighs/atom = 132.897 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238723 -388.82374 -388.82374 -66.611702 -134.71099 80.289619 -145.41374 -388.82374 0 1238800 -388.82456 -388.82456 -0.31724674 -0.37541269 0.31186829 -0.88819581 -388.82456 0 1238900 -388.82456 -388.82456 0.071105386 0.038594769 -1.3564372 1.5311586 -388.82456 0 1239000 -388.82456 -388.82456 -0.43533239 -0.85446206 0.11796399 -0.56949911 -388.82456 0 1239100 -388.82456 -388.82456 -0.0079385212 -0.19155229 -0.043778753 0.21151548 -388.82456 0 1239200 -388.82456 -388.82456 -0.00014154315 -0.00021265113 -0.00018484445 -2.7133855e-05 -388.82456 0 1239300 -388.82456 -388.82456 -1.0792153e-06 -1.4324275e-06 -8.0806607e-07 -9.9715243e-07 -388.82456 0 1239400 -388.82456 -388.82456 7.9829683e-09 1.1002811e-09 6.5864893e-09 1.6262134e-08 -388.82456 0 1239486 -388.82456 -388.82456 1.6566987e-09 2.4590708e-09 2.2489907e-10 2.2861263e-09 -388.82456 0 Loop time of 0.573247 on 1 procs for 763 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.823735369 -388.824564168 -388.824564168 Force two-norm initial, final = 0.272863 7.70212e-12 Force max component initial, final = 0.175623 2.96996e-12 Final line search alpha, max atom move = 1 2.96996e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49291 | 0.49291 | 0.49291 | 0.0 | 85.99 Neigh | 0.0064836 | 0.0064836 | 0.0064836 | 0.0 | 1.13 Comm | 0.018563 | 0.018563 | 0.018563 | 0.0 | 3.24 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.11 Other | | 0.0545 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15424 ave 15424 max 15424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15424 Ave neighs/atom = 132.966 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239486 -388.86754 -388.86754 -170.25917 -236.79549 58.512737 -332.49475 -388.86754 0 1239500 -388.86943 -388.86943 -1.2136195 3.7066666 6.7518865 -14.099411 -388.86943 0 1239600 -388.8699 -388.8699 0.097831776 -2.9149998 0.15009232 3.0584028 -388.8699 0 1239700 -388.8699 -388.8699 0.11681117 2.2329192 -1.1346844 -0.7478013 -388.8699 0 1239800 -388.8699 -388.8699 -0.43321666 -0.38744622 -0.57749038 -0.33471337 -388.8699 0 1239900 -388.8699 -388.8699 0.16812039 0.13015762 0.15277522 0.22142833 -388.8699 0 1240000 -388.8699 -388.8699 6.30195e-06 -7.3736437e-05 3.9182734e-05 5.3459553e-05 -388.8699 0 1240100 -388.8699 -388.8699 4.8511833e-07 5.0935117e-07 4.4958979e-07 4.9641402e-07 -388.8699 0 1240200 -388.8699 -388.8699 -6.8062073e-09 -7.0598157e-09 -6.7357555e-09 -6.6230507e-09 -388.8699 0 1240238 -388.8699 -388.8699 -1.9270817e-09 -1.2994082e-09 -2.2262052e-09 -2.2556317e-09 -388.8699 0 Loop time of 0.583678 on 1 procs for 752 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.867543913 -388.869899871 -388.869899871 Force two-norm initial, final = 0.514931 9.04585e-12 Force max component initial, final = 0.4015 2.72383e-12 Final line search alpha, max atom move = 1 2.72383e-12 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49295 | 0.49295 | 0.49295 | 0.0 | 84.46 Neigh | 0.015263 | 0.015263 | 0.015263 | 0.0 | 2.61 Comm | 0.019134 | 0.019134 | 0.019134 | 0.0 | 3.28 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.03 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.12 Other | | 0.05549 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240238 -388.92237 -388.92237 -228.28926 -237.4391 34.350992 -481.77968 -388.92237 0 1240300 -388.92633 -388.92633 -1.2088667 -14.707582 -4.6891207 15.770102 -388.92633 0 1240400 -388.92646 -388.92646 -1.7875105 -3.4076107 -2.6019481 0.64702739 -388.92646 0 1240500 -388.92647 -388.92647 -0.080574585 -0.92954183 -0.3794662 1.0672843 -388.92647 0 1240600 -388.92647 -388.92647 -0.065692073 0.004763837 -0.39759517 0.19575511 -388.92647 0 1240700 -388.92647 -388.92647 -0.33748796 -0.19856234 -0.3987233 -0.41517825 -388.92647 0 1240800 -388.92647 -388.92647 -0.0019104475 -0.0004161062 -0.0026717839 -0.0026434525 -388.92647 0 1240900 -388.92647 -388.92647 -0.00010594815 -0.00010760086 -0.00012006058 -9.0183003e-05 -388.92647 0 1241000 -388.92647 -388.92647 3.63584e-07 -1.7120543e-07 9.9588124e-07 2.6607619e-07 -388.92647 0 1241095 -388.92647 -388.92647 6.4478595e-09 4.822084e-09 6.5919924e-09 7.929502e-09 -388.92647 0 Loop time of 0.741564 on 1 procs for 857 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 = -388.922373802 -388.926468928 -388.926468928 Force two-norm initial, final = 0.670949 2.2563e-11 Force max component initial, final = 0.581547 9.57238e-12 Final line search alpha, max atom move = 1 9.57238e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56862 | 0.56862 | 0.56862 | 0.0 | 76.68 Neigh | 0.08102 | 0.08102 | 0.08102 | 0.0 | 10.93 Comm | 0.026463 | 0.026463 | 0.026463 | 0.0 | 3.57 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.10 Other | | 0.06452 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1241095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241095 -388.99187 -388.99187 -228.46755 -151.31747 18.735899 -552.82109 -388.99187 0 1241100 -388.99504 -388.99504 91.064153 127.03542 -7.9751496 154.13219 -388.99504 0 1241200 -388.99693 -388.99693 0.69041501 0.46448336 1.3722511 0.2345106 -388.99693 0 1241300 -388.99694 -388.99694 0.37845623 0.64122428 1.5396098 -1.0454654 -388.99694 0 1241400 -388.99694 -388.99694 0.041792863 -0.22047423 0.15088642 0.19496639 -388.99694 0 1241500 -388.99694 -388.99694 6.9225125e-05 -0.0030239064 -0.0048492661 0.0080808479 -388.99694 0 1241600 -388.99694 -388.99694 -1.52687e-06 -1.5120175e-06 -1.4449708e-06 -1.6236217e-06 -388.99694 0 1241700 -388.99694 -388.99694 1.9301049e-09 4.7763436e-08 -3.9938227e-09 -3.7979298e-08 -388.99694 0 1241758 -388.99694 -388.99694 9.1821625e-09 1.6046123e-08 7.4005755e-10 1.0760306e-08 -388.99694 0 Loop time of 0.551956 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.991868618 -388.996935281 -388.996935281 Force two-norm initial, final = 0.718686 3.27424e-11 Force max component initial, final = 0.66697 1.93518e-11 Final line search alpha, max atom move = 1 1.93518e-11 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44576 | 0.44576 | 0.44576 | 0.0 | 80.76 Neigh | 0.035354 | 0.035354 | 0.035354 | 0.0 | 6.41 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.42 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.11 Other | | 0.05123 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15479 ave 15479 max 15479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15479 Ave neighs/atom = 133.44 Neighbor list builds = 78 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 : 1241758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241758 -389.07376 -389.07376 -211.58521 -63.803002 14.138863 -585.09149 -389.07376 0 1241800 -389.07906 -389.07906 -23.363433 -30.919289 -30.947074 -8.223936 -389.07906 0 1241900 -389.07928 -389.07928 2.0310966 2.3853746 0.45304089 3.2548743 -389.07928 0 1242000 -389.07928 -389.07928 0.32902073 0.25414299 0.060791026 0.67212817 -389.07928 0 1242100 -389.07928 -389.07928 0.3771563 0.29267639 0.29144193 0.54735059 -389.07928 0 1242200 -389.07928 -389.07928 0.0022028363 -0.001179105 0.0056411801 0.0021464339 -389.07928 0 1242300 -389.07928 -389.07928 0.0062699549 0.008455592 0.0052574738 0.005096799 -389.07928 0 1242400 -389.07928 -389.07928 0.00015786194 0.0015752202 -0.00067049039 -0.000431144 -389.07928 0 1242500 -389.07928 -389.07928 1.3858987e-08 -2.0053929e-07 4.9878067e-08 1.9223818e-07 -389.07928 0 1242600 -389.07928 -389.07928 2.4458886e-09 4.7199266e-09 1.464904e-09 1.1528351e-09 -389.07928 0 1242685 -389.07928 -389.07928 -3.6638144e-09 3.8376302e-09 -1.1506668e-08 -3.322406e-09 -389.07928 0 Loop time of 0.75383 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073759774 -389.079283104 -389.079283104 Force two-norm initial, final = 0.742195 1.52277e-11 Force max component initial, final = 0.705576 1.38683e-11 Final line search alpha, max atom move = 1 1.38683e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61092 | 0.61092 | 0.61092 | 0.0 | 81.04 Neigh | 0.047221 | 0.047221 | 0.047221 | 0.0 | 6.26 Comm | 0.025653 | 0.025653 | 0.025653 | 0.0 | 3.40 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084925 | 0.00084925 | 0.00084925 | 0.0 | 0.11 Other | | 0.069 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 110 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1242685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242685 -389.16107 -389.16107 -150.39848 38.27717 37.77452 -527.24713 -389.16107 0 1242700 -389.16473 -389.16473 67.774781 -0.62392726 221.99268 -18.044407 -389.16473 0 1242800 -389.16521 -389.16521 22.5094 24.716183 22.258323 20.553694 -389.16521 0 1242900 -389.16522 -389.16522 0.86511187 0.33688873 0.44545459 1.8129923 -389.16522 0 1243000 -389.16522 -389.16522 0.40240316 0.31523596 0.54663749 0.34533604 -389.16522 0 1243100 -389.16522 -389.16522 0.12531038 0.13911849 0.10601702 0.13079562 -389.16522 0 1243200 -389.16522 -389.16522 3.6597755e-06 3.1867796e-06 2.2565477e-05 -1.477293e-05 -389.16522 0 1243300 -389.16522 -389.16522 1.3043164e-07 -2.4994588e-06 7.5708232e-07 2.1336714e-06 -389.16522 0 1243400 -389.16522 -389.16522 -2.0291237e-08 -2.0313409e-08 -2.081763e-08 -1.9742672e-08 -389.16522 0 1243416 -389.16522 -389.16522 -9.9482023e-10 -8.9626826e-10 6.3681637e-10 -2.7250088e-09 -389.16522 0 Loop time of 0.613684 on 1 procs for 731 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.16107308 -389.165218234 -389.165218234 Force two-norm initial, final = 0.668643 1.17103e-11 Force max component initial, final = 0.635579 3.28612e-12 Final line search alpha, max atom move = 1 3.28612e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50073 | 0.50073 | 0.50073 | 0.0 | 81.59 Neigh | 0.035188 | 0.035188 | 0.035188 | 0.0 | 5.73 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 3.24 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.11 Other | | 0.05706 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1243416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243416 -389.24164 -389.24164 -135.96287 60.144536 30.16825 -498.20141 -389.24164 0 1243500 -389.24492 -389.24492 5.797922 4.7188011 5.7934294 6.8815355 -389.24492 0 1243600 -389.24494 -389.24494 0.025141969 0.69923885 -0.4145621 -0.20925083 -389.24494 0 1243700 -389.24494 -389.24494 0.085421856 -0.13975547 0.40501505 -0.0089940134 -389.24494 0 1243800 -389.24494 -389.24494 0.55058174 0.41819326 1.0088348 0.22471711 -389.24494 0 1243900 -389.24494 -389.24494 0.0034691907 -0.036278326 0.026005222 0.020680676 -389.24494 0 1243990 -389.24494 -389.24494 0.0048501734 0.012078288 0.00096417739 0.0015080548 -389.24494 0 Loop time of 0.498524 on 1 procs for 574 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 = -389.241643878 -389.244939815 -389.244939815 Force two-norm initial, final = 0.630055 1.48856e-05 Force max component initial, final = 0.600426 1.455e-05 Final line search alpha, max atom move = 1 1.455e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39364 | 0.39364 | 0.39364 | 0.0 | 78.96 Neigh | 0.042087 | 0.042087 | 0.042087 | 0.0 | 8.44 Comm | 0.01664 | 0.01664 | 0.01664 | 0.0 | 3.34 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057864 | 0.00057864 | 0.00057864 | 0.0 | 0.12 Other | | 0.04547 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243990 -389.30934 -389.30934 -141.34264 43.151304 0.67079719 -467.85003 -389.30934 0 1244000 -389.3113 -389.3113 -7.2772162 -83.566528 -61.519471 123.25435 -389.3113 0 1244100 -389.31188 -389.31188 14.441809 18.496751 12.004996 12.823681 -389.31188 0 1244200 -389.31191 -389.31191 0.56450461 3.000049 0.86465029 -2.1711855 -389.31191 0 1244300 -389.31191 -389.31191 0.4625214 0.89277019 -0.7579042 1.2526982 -389.31191 0 1244400 -389.31191 -389.31191 -0.56008701 -0.63978109 -0.53432965 -0.50615029 -389.31191 0 1244447 -389.31191 -389.31191 -0.00047164205 0.0065599672 0.008039141 -0.016014034 -389.31191 0 Loop time of 0.387224 on 1 procs for 457 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 = -389.30934313 -389.311909538 -389.311909538 Force two-norm initial, final = 0.584184 4.45801e-05 Force max component initial, final = 0.563738 1.93033e-05 Final line search alpha, max atom move = 1 1.93033e-05 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2936 | 0.2936 | 0.2936 | 0.0 | 75.82 Neigh | 0.047434 | 0.047434 | 0.047434 | 0.0 | 12.25 Comm | 0.013221 | 0.013221 | 0.013221 | 0.0 | 3.41 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.12 Other | | 0.03243 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244447 -389.35993 -389.35993 -156.00284 -10.228805 -34.745617 -423.03411 -389.35993 0 1244500 -389.36181 -389.36181 0.90819568 2.1106866 2.654341 -2.0404406 -389.36181 0 1244600 -389.36185 -389.36185 -0.98383813 -1.7035845 -0.33279373 -0.91513617 -389.36185 0 1244700 -389.36185 -389.36185 0.33773382 0.6460325 -0.36281162 0.72998057 -389.36185 0 1244800 -389.36185 -389.36185 1.8720183 -0.066403895 2.0548135 3.6276453 -389.36185 0 1244900 -389.36185 -389.36185 -0.003032401 -0.036429623 0.0094765787 0.017855841 -389.36185 0 1245000 -389.36185 -389.36185 0.00021626665 9.9088074e-05 0.00040963082 0.00014008106 -389.36185 0 1245100 -389.36185 -389.36185 -2.6282102e-05 -1.9826155e-05 -2.6563442e-05 -3.2456709e-05 -389.36185 0 1245200 -389.36185 -389.36185 3.4067613e-06 3.5754851e-06 3.2131489e-06 3.4316498e-06 -389.36185 0 1245300 -389.36185 -389.36185 6.2410773e-09 -8.6130812e-09 1.0035939e-08 1.7300374e-08 -389.36185 0 1245359 -389.36185 -389.36185 -3.1662614e-09 -1.378969e-09 -1.6714121e-10 -7.9526741e-09 -389.36185 0 Loop time of 0.742652 on 1 procs for 912 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359931844 -389.361854586 -389.361854586 Force two-norm initial, final = 0.52413 9.86779e-12 Force max component initial, final = 0.509635 9.58347e-12 Final line search alpha, max atom move = 1 9.58347e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6229 | 0.6229 | 0.6229 | 0.0 | 83.87 Neigh | 0.024336 | 0.024336 | 0.024336 | 0.0 | 3.28 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 3.13 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.11 Other | | 0.07117 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245359 -389.39129 -389.39129 -155.5919 -61.91637 -64.61075 -340.24857 -389.39129 0 1245400 -389.39226 -389.39226 -28.613391 -30.976047 -30.768373 -24.095752 -389.39226 0 1245500 -389.39238 -389.39238 4.1284546 1.8407884 1.9233596 8.6212158 -389.39238 0 1245600 -389.3924 -389.3924 9.2349113 11.816601 11.687082 4.2010511 -389.3924 0 1245700 -389.39241 -389.39241 -2.1059575 -1.5999473 -1.6149749 -3.1029502 -389.39241 0 1245800 -389.39241 -389.39241 0.20353379 0.22851695 0.14561192 0.23647249 -389.39241 0 1245900 -389.39241 -389.39241 -0.066848428 -0.067435895 -0.066644894 -0.066464495 -389.39241 0 1246000 -389.39241 -389.39241 0.0040430178 0.0043012327 0.0037598011 0.0040680196 -389.39241 0 1246100 -389.39241 -389.39241 -1.9108033e-05 7.0393765e-05 0.0001464963 -0.00027421417 -389.39241 0 1246200 -389.39241 -389.39241 -1.3373572e-06 -1.1206515e-06 -1.5544604e-06 -1.3369598e-06 -389.39241 0 1246268 -389.39241 -389.39241 -1.2439596e-10 -4.0727724e-09 1.60654e-09 2.0930445e-09 -389.39241 0 Loop time of 0.847933 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.39128985 -389.392406338 -389.392406338 Force two-norm initial, final = 0.430552 7.85439e-12 Force max component initial, final = 0.409808 4.90367e-12 Final line search alpha, max atom move = 1 4.90367e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61377 | 0.61377 | 0.61377 | 0.0 | 72.38 Neigh | 0.13242 | 0.13242 | 0.13242 | 0.0 | 15.62 Comm | 0.030342 | 0.030342 | 0.030342 | 0.0 | 3.58 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.10 Other | | 0.07039 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 322 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246268 -389.40151 -389.40151 -122.5649 -96.640221 -83.090917 -187.96358 -389.40151 0 1246300 -389.4017 -389.4017 -1.4793775 -6.3463605 5.8320131 -3.9237851 -389.4017 0 1246400 -389.40173 -389.40173 1.8808818 1.8071853 1.3408794 2.4945808 -389.40173 0 1246494 -389.40173 -389.40173 0.0035219869 0.0072591645 0.001530998 0.0017757981 -389.40173 0 Loop time of 0.19681 on 1 procs for 226 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 = -389.401514891 -389.401726134 -389.401726134 Force two-norm initial, final = 0.274643 3.22386e-05 Force max component initial, final = 0.226337 8.73972e-06 Final line search alpha, max atom move = 1 8.73972e-06 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15728 | 0.15728 | 0.15728 | 0.0 | 79.92 Neigh | 0.014112 | 0.014112 | 0.014112 | 0.0 | 7.17 Comm | 0.007061 | 0.007061 | 0.007061 | 0.0 | 3.59 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.02 Modify | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.10 Other | | 0.01811 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1246494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246494 -389.3875 -389.3875 -66.476088 -129.26718 -86.907268 16.74618 -389.3875 0 1246500 -389.38763 -389.38763 -0.14436735 -0.41092414 -1.1228548 1.1006769 -389.38763 0 1246600 -389.38764 -389.38764 0.32007237 0.25793539 0.41646588 0.28581585 -389.38764 0 1246700 -389.38764 -389.38764 0.05753616 0.048817439 0.23289086 -0.10909982 -389.38764 0 1246800 -389.38764 -389.38764 0.025278489 0.027706573 0.036642777 0.011486116 -389.38764 0 1246900 -389.38764 -389.38764 0.00033293447 0.00031972614 0.00026575849 0.00041331879 -389.38764 0 1247000 -389.38764 -389.38764 3.2912781e-09 3.8395493e-09 -4.2456694e-08 4.8490979e-08 -389.38764 0 1247100 -389.38764 -389.38764 3.3072687e-08 5.3611195e-09 5.3013053e-08 4.0843889e-08 -389.38764 0 1247200 -389.38764 -389.38764 -1.3540861e-09 2.0420982e-09 -4.7382308e-09 -1.3661256e-09 -389.38764 0 1247208 -389.38764 -389.38764 -1.6900191e-09 -1.8510407e-10 -7.7436439e-09 2.8586906e-09 -389.38764 0 Loop time of 0.561141 on 1 procs for 714 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.387496078 -389.387643677 -389.387643677 Force two-norm initial, final = 0.194428 1.32228e-11 Force max component initial, final = 0.155632 9.32266e-12 Final line search alpha, max atom move = 1 9.32266e-12 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48368 | 0.48368 | 0.48368 | 0.0 | 86.20 Neigh | 0.0051851 | 0.0051851 | 0.0051851 | 0.0 | 0.92 Comm | 0.016988 | 0.016988 | 0.016988 | 0.0 | 3.03 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.12 Other | | 0.05446 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247208 -389.35037 -389.35037 -3.0191179 -122.52795 -73.068702 186.5393 -389.35037 0 1247300 -389.35119 -389.35119 2.7999516 5.6450655 4.8955937 -2.1408044 -389.35119 0 1247400 -389.3512 -389.3512 0.0064140888 0.014352937 0.025018272 -0.020128943 -389.3512 0 1247500 -389.3512 -389.3512 -0.0083353247 -0.036071459 0.0056777305 0.0053877539 -389.3512 0 1247600 -389.3512 -389.3512 0.0052060817 0.0049168076 0.0055401182 0.0051613193 -389.3512 0 1247700 -389.3512 -389.3512 -1.0929848e-08 9.0815376e-08 -1.120759e-07 -1.1529024e-08 -389.3512 0 1247800 -389.3512 -389.3512 -4.34843e-09 -9.3259211e-09 2.075455e-09 -5.794824e-09 -389.3512 0 1247853 -389.3512 -389.3512 -3.8676081e-09 -1.2189091e-09 -5.8807287e-09 -4.5031864e-09 -389.3512 0 Loop time of 0.52468 on 1 procs for 645 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350366238 -389.351198507 -389.351198507 Force two-norm initial, final = 0.300941 1.02298e-11 Force max component initial, final = 0.224567 7.08008e-12 Final line search alpha, max atom move = 1 7.08008e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43915 | 0.43915 | 0.43915 | 0.0 | 83.70 Neigh | 0.018223 | 0.018223 | 0.018223 | 0.0 | 3.47 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 3.14 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.11 Other | | 0.05012 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247853 -389.2959 -389.2959 68.089697 -62.136693 -35.458388 301.86417 -389.2959 0 1247900 -389.29768 -389.29768 -25.352141 11.950573 -28.668326 -59.338669 -389.29768 0 1248000 -389.2977 -389.2977 -1.6458421 -2.046952 -1.3321487 -1.5584255 -389.2977 0 1248100 -389.2977 -389.2977 -0.11733037 0.21264662 -0.42593241 -0.13870534 -389.2977 0 1248200 -389.2977 -389.2977 -0.068804919 0.21528139 -0.31935736 -0.10233879 -389.2977 0 1248300 -389.2977 -389.2977 -0.005057414 -0.0034274189 -0.00542652 -0.0063183031 -389.2977 0 1248400 -389.2977 -389.2977 0.00075605871 0.00050314506 0.00053596892 0.0012290621 -389.2977 0 1248500 -389.2977 -389.2977 -0.0001778757 -0.00013902331 -0.00018827533 -0.00020632846 -389.2977 0 1248600 -389.2977 -389.2977 -2.0485702e-08 5.9147938e-08 -4.9303156e-09 -1.1567473e-07 -389.2977 0 1248700 -389.2977 -389.2977 2.4808879e-09 -2.2814255e-09 3.41412e-09 6.3099691e-09 -389.2977 0 1248709 -389.2977 -389.2977 -5.2281629e-09 -4.5532666e-09 -5.0917352e-09 -6.0394871e-09 -389.2977 0 Loop time of 0.671603 on 1 procs for 856 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.295900941 -389.297702102 -389.297702102 Force two-norm initial, final = 0.40351 1.15714e-11 Force max component initial, final = 0.363402 7.26897e-12 Final line search alpha, max atom move = 1 7.26897e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57021 | 0.57021 | 0.57021 | 0.0 | 84.90 Neigh | 0.01516 | 0.01516 | 0.01516 | 0.0 | 2.26 Comm | 0.020946 | 0.020946 | 0.020946 | 0.0 | 3.12 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.12 Other | | 0.06432 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248709 -389.23139 -389.23139 83.11148 -42.891091 -26.287627 318.51316 -389.23139 0 1248800 -389.23359 -389.23359 -0.59025725 -0.61537676 -0.59121182 -0.56418316 -389.23359 0 1248900 -389.23359 -389.23359 -0.17728851 -0.051173675 -0.20789708 -0.27279477 -389.23359 0 1249000 -389.23359 -389.23359 -0.30498904 -0.18443758 -0.3576823 -0.37284725 -389.23359 0 1249100 -389.23359 -389.23359 -0.60146419 -0.32276397 -1.1372325 -0.34439607 -389.23359 0 1249200 -389.23359 -389.23359 0.0072364561 -0.001205774 -0.026152874 0.049068016 -389.23359 0 1249300 -389.23359 -389.23359 -0.000930584 -0.023245181 -0.0027439028 0.023197332 -389.23359 0 1249400 -389.23359 -389.23359 -0.047390093 -0.05354312 -0.019766242 -0.068860917 -389.23359 0 1249500 -389.23359 -389.23359 0.00014237051 0.0010598546 -0.0010039183 0.00037117524 -389.23359 0 1249600 -389.23359 -389.23359 1.4585142e-06 1.1089885e-06 9.8267242e-07 2.2838818e-06 -389.23359 0 1249691 -389.23359 -389.23359 -1.0644962e-08 -2.6314777e-09 -6.5198288e-09 -2.278358e-08 -389.23359 0 Loop time of 0.766984 on 1 procs for 982 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 = -389.231385102 -389.233589191 -389.233589191 Force two-norm initial, final = 0.42594 3.03302e-11 Force max component initial, final = 0.383481 2.74254e-11 Final line search alpha, max atom move = 1 2.74254e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64585 | 0.64585 | 0.64585 | 0.0 | 84.21 Neigh | 0.023461 | 0.023461 | 0.023461 | 0.0 | 3.06 Comm | 0.023958 | 0.023958 | 0.023958 | 0.0 | 3.12 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.12 Other | | 0.07263 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249691 -389.16185 -389.16185 90.442572 -14.323373 -43.117041 328.76813 -389.16185 0 1249700 -389.16399 -389.16399 40.80578 18.362588 15.002425 89.052328 -389.16399 0 1249800 -389.16424 -389.16424 -1.3528117 -1.8454963 -1.5128 -0.70013876 -389.16424 0 1249900 -389.16424 -389.16424 -1.2227901 -1.6460191 -1.1970188 -0.82533228 -389.16424 0 1250000 -389.16424 -389.16424 -1.8290274 -2.2165872 -2.1407504 -1.1297446 -389.16424 0 1250100 -389.16425 -389.16425 -0.088939016 -0.26083381 -0.034703393 0.028720157 -389.16425 0 1250200 -389.16425 -389.16425 0.00065279264 0.0013857058 -0.00031167545 0.00088434753 -389.16425 0 1250300 -389.16425 -389.16425 0.00029954516 0.00033674942 0.00029938678 0.00026249928 -389.16425 0 1250400 -389.16425 -389.16425 8.8556803e-06 1.0104106e-05 7.8947822e-06 8.5681529e-06 -389.16425 0 1250500 -389.16425 -389.16425 1.0133799e-08 1.1821438e-08 2.3903412e-08 -5.3234537e-09 -389.16425 0 1250547 -389.16425 -389.16425 2.1059792e-08 2.9522813e-08 1.279333e-08 2.0863233e-08 -389.16425 0 Loop time of 0.685822 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.161846405 -389.16424633 -389.16424633 Force two-norm initial, final = 0.439308 4.69136e-11 Force max component initial, final = 0.39587 3.55553e-11 Final line search alpha, max atom move = 1 3.55553e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57328 | 0.57328 | 0.57328 | 0.0 | 83.59 Neigh | 0.025669 | 0.025669 | 0.025669 | 0.0 | 3.74 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 3.16 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.11 Other | | 0.06429 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250547 -389.09389 -389.09389 127.87165 64.875216 -63.540671 382.28041 -389.09389 0 1250600 -389.09649 -389.09649 1.8618362 5.7937067 -4.6971507 4.4889527 -389.09649 0 1250700 -389.09653 -389.09653 3.0243445 3.4097828 3.3093933 2.3538575 -389.09653 0 1250800 -389.09653 -389.09653 -0.0072209144 -0.15194609 0.0784021 0.051881249 -389.09653 0 1250895 -389.09653 -389.09653 -0.0053146752 0.012374926 -0.00098622637 -0.027332725 -389.09653 0 Loop time of 0.283024 on 1 procs for 348 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 = -389.093893046 -389.096533906 -389.096533906 Force two-norm initial, final = 0.506337 4.26723e-05 Force max component initial, final = 0.460366 3.29105e-05 Final line search alpha, max atom move = 1 3.29105e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22938 | 0.22938 | 0.22938 | 0.0 | 81.05 Neigh | 0.018357 | 0.018357 | 0.018357 | 0.0 | 6.49 Comm | 0.0092359 | 0.0092359 | 0.0092359 | 0.0 | 3.26 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.02 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.11 Other | | 0.02569 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250895 -389.03447 -389.03447 158.50895 153.58876 -70.280759 392.21885 -389.03447 0 1250900 -389.03595 -389.03595 -57.890345 3.793632 -54.712901 -122.75177 -389.03595 0 1251000 -389.03665 -389.03665 -2.9333026 -4.0935798 -1.3843913 -3.3219367 -389.03665 0 1251100 -389.03666 -389.03666 -2.255789 -0.91079851 -1.7670516 -4.089517 -389.03666 0 1251200 -389.03666 -389.03666 0.031445783 2.424302 -0.80873311 -1.5212315 -389.03666 0 1251300 -389.03666 -389.03666 0.96413344 2.0056434 0.94668314 -0.059926228 -389.03666 0 1251400 -389.03667 -389.03667 0.16511322 0.53708137 -0.033944317 -0.0077973944 -389.03667 0 1251500 -389.03667 -389.03667 0.3023358 0.39344438 0.36932546 0.14423755 -389.03667 0 1251600 -389.03667 -389.03667 0.009187706 -0.042938056 0.045640984 0.02486019 -389.03667 0 1251700 -389.03667 -389.03667 5.0479428e-05 -5.9622408e-05 0.00012827007 8.2790622e-05 -389.03667 0 1251800 -389.03667 -389.03667 4.1841042e-06 4.6177061e-06 4.2757049e-06 3.6589017e-06 -389.03667 0 1251900 -389.03667 -389.03667 3.4295632e-07 1.605298e-07 5.0420917e-07 3.6413001e-07 -389.03667 0 1252000 -389.03667 -389.03667 9.9592555e-10 3.5744017e-09 2.6094748e-09 -3.1960998e-09 -389.03667 0 1252055 -389.03667 -389.03667 5.5178161e-09 2.4539451e-09 7.2957483e-09 6.8037549e-09 -389.03667 0 Loop time of 0.889645 on 1 procs for 1160 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 = -389.034466178 -389.036665362 -389.036665362 Force two-norm initial, final = 0.536232 1.27196e-11 Force max component initial, final = 0.472435 8.79281e-12 Final line search alpha, max atom move = 1 8.79281e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75252 | 0.75252 | 0.75252 | 0.0 | 84.59 Neigh | 0.024633 | 0.024633 | 0.024633 | 0.0 | 2.77 Comm | 0.027424 | 0.027424 | 0.027424 | 0.0 | 3.08 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.03 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.11 Other | | 0.08383 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1252055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252055 -388.9855 -388.9855 141.00199 145.51763 -67.94361 345.43194 -388.9855 0 1252100 -388.98683 -388.98683 0.60860182 1.0530705 0.43376009 0.33897487 -388.98683 0 1252200 -388.98689 -388.98689 -1.1897621 -2.2352611 -0.15165961 -1.1823656 -388.98689 0 1252300 -388.98689 -388.98689 -0.28520351 -0.28280583 -0.27340914 -0.29939557 -388.98689 0 1252400 -388.98689 -388.98689 -0.1883895 0.028331262 -0.38083379 -0.21266596 -388.98689 0 1252500 -388.98689 -388.98689 -0.0013469151 -0.0014831215 -0.0013091947 -0.001248429 -388.98689 0 1252600 -388.98689 -388.98689 -1.9596537e-07 1.4118475e-07 2.1123833e-07 -9.4031919e-07 -388.98689 0 1252700 -388.98689 -388.98689 -4.6474228e-09 -7.3517929e-09 1.4085105e-08 -2.067558e-08 -388.98689 0 1252786 -388.98689 -388.98689 5.3387872e-10 -3.0182671e-09 -2.1887442e-10 4.8387776e-09 -388.98689 0 Loop time of 0.607815 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985497902 -388.986890189 -388.986890189 Force two-norm initial, final = 0.471724 7.19462e-12 Force max component initial, final = 0.416192 5.82934e-12 Final line search alpha, max atom move = 1 5.82934e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50148 | 0.50148 | 0.50148 | 0.0 | 82.51 Neigh | 0.029149 | 0.029149 | 0.029149 | 0.0 | 4.80 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 3.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.12 Other | | 0.05698 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252786 -388.94813 -388.94813 96.884736 62.212109 -48.302658 276.74476 -388.94813 0 1252800 -388.94862 -388.94862 -76.183038 -68.040503 -81.584769 -78.923842 -388.94862 0 1252900 -388.94882 -388.94882 -6.7560082 -6.051617 -4.1164494 -10.099958 -388.94882 0 1253000 -388.94882 -388.94882 -0.26476178 -0.24119749 -0.31836276 -0.23472511 -388.94882 0 1253100 -388.94882 -388.94882 0.00246921 0.015708482 -0.00059699243 -0.0077038599 -388.94882 0 1253200 -388.94882 -388.94882 1.2550209e-06 1.4186429e-06 -1.2786459e-07 2.4742845e-06 -388.94882 0 1253300 -388.94882 -388.94882 2.7210988e-08 -1.8781042e-08 7.6181486e-08 2.4232521e-08 -388.94882 0 1253337 -388.94882 -388.94882 1.2747222e-09 3.8145558e-09 -1.5581785e-09 1.5677893e-09 -388.94882 0 Loop time of 0.446581 on 1 procs for 551 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 = -388.94812767 -388.94882383 -388.94882383 Force two-norm initial, final = 0.353018 6.36217e-12 Force max component initial, final = 0.333517 4.59763e-12 Final line search alpha, max atom move = 1 4.59763e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36348 | 0.36348 | 0.36348 | 0.0 | 81.39 Neigh | 0.027275 | 0.027275 | 0.027275 | 0.0 | 6.11 Comm | 0.014415 | 0.014415 | 0.014415 | 0.0 | 3.23 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.04076 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1253337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253337 -388.92406 -388.92406 61.758338 -17.552449 -24.847948 227.67541 -388.92406 0 1253400 -388.92436 -388.92436 2.9270355 11.297283 -1.2095576 -1.3066186 -388.92436 0 1253500 -388.92437 -388.92437 0.96669484 2.5053099 1.2864399 -0.89166523 -388.92437 0 1253600 -388.92438 -388.92438 2.163255 0.46555857 2.1939347 3.8302718 -388.92438 0 1253700 -388.92439 -388.92439 0.12511357 0.28920737 -0.18312646 0.2692598 -388.92439 0 1253800 -388.92439 -388.92439 -0.327789 -0.61386251 0.2418603 -0.6113648 -388.92439 0 1253900 -388.92439 -388.92439 -0.095048313 -0.18600474 -0.058048269 -0.041091932 -388.92439 0 1254000 -388.92439 -388.92439 0.0025368419 0.0042698483 -0.00044480497 0.0037854823 -388.92439 0 1254070 -388.92439 -388.92439 8.1816284e-05 0.00096785141 -0.00024253823 -0.00047986433 -388.92439 0 Loop time of 0.596543 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.924057398 -388.924386749 -388.924386749 Force two-norm initial, final = 0.278732 1.84115e-06 Force max component initial, final = 0.274431 1.16681e-06 Final line search alpha, max atom move = 1 1.16681e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50177 | 0.50177 | 0.50177 | 0.0 | 84.11 Neigh | 0.018281 | 0.018281 | 0.018281 | 0.0 | 3.06 Comm | 0.018795 | 0.018795 | 0.018795 | 0.0 | 3.15 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.11 Other | | 0.05689 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254070 -388.9137 -388.9137 107.53384 37.001637 5.2886266 280.31126 -388.9137 0 1254100 -388.91407 -388.91407 11.340171 13.60572 1.0428252 19.371968 -388.91407 0 1254200 -388.91415 -388.91415 -0.92335041 0.063813376 -2.4161467 -0.41771792 -388.91415 0 1254300 -388.91415 -388.91415 -0.57805587 -1.2388207 0.031931857 -0.52727872 -388.91415 0 1254400 -388.91415 -388.91415 -0.27728247 -0.047866711 -0.97960125 0.19562054 -388.91415 0 1254500 -388.91415 -388.91415 0.11269488 0.25603577 0.25298199 -0.17093312 -388.91415 0 1254600 -388.91415 -388.91415 0.0005603681 0.00023044973 0.00026850415 0.0011821504 -388.91415 0 1254700 -388.91415 -388.91415 0.0010861304 0.00093227089 0.00092367934 0.001402441 -388.91415 0 1254800 -388.91415 -388.91415 1.317709e-05 1.6057753e-05 1.0022507e-05 1.3451009e-05 -388.91415 0 1254900 -388.91415 -388.91415 -3.7485418e-08 -2.7721037e-08 -4.2080486e-08 -4.265473e-08 -388.91415 0 1254950 -388.91415 -388.91415 4.9039802e-09 8.9977573e-09 8.9626236e-09 -3.2484402e-09 -388.91415 0 Loop time of 0.686383 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.913700934 -388.914151706 -388.914151706 Force two-norm initial, final = 0.342647 1.98292e-11 Force max component initial, final = 0.337915 1.0849e-11 Final line search alpha, max atom move = 1 1.0849e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57747 | 0.57747 | 0.57747 | 0.0 | 84.13 Neigh | 0.018065 | 0.018065 | 0.018065 | 0.0 | 2.63 Comm | 0.022055 | 0.022055 | 0.022055 | 0.0 | 3.21 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.12 Other | | 0.06776 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254950 -388.91727 -388.91727 159.42041 123.47701 38.15352 316.63068 -388.91727 0 1255000 -388.91783 -388.91783 -2.9077741 -3.5581355 -10.264605 5.0994183 -388.91783 0 1255100 -388.91786 -388.91786 0.44082267 -1.0203952 4.0277561 -1.6848928 -388.91786 0 1255200 -388.91786 -388.91786 0.34635493 0.011616324 1.303571 -0.27612252 -388.91786 0 1255300 -388.91786 -388.91786 0.56388512 -0.49166155 1.0724297 1.1108872 -388.91786 0 1255400 -388.91786 -388.91786 -0.009790367 -0.017459843 0.014925827 -0.026837085 -388.91786 0 1255500 -388.91786 -388.91786 -5.6985142e-07 -8.2335302e-05 1.5486035e-05 6.5139713e-05 -388.91786 0 1255577 -388.91786 -388.91786 1.1979035e-07 4.7327492e-08 3.4122901e-07 -2.9185443e-08 -388.91786 0 Loop time of 0.486513 on 1 procs for 627 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 = -388.917269409 -388.917862291 -388.917862291 Force two-norm initial, final = 0.414203 4.46834e-10 Force max component initial, final = 0.381765 4.11585e-10 Final line search alpha, max atom move = 1 4.11585e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40026 | 0.40026 | 0.40026 | 0.0 | 82.27 Neigh | 0.024769 | 0.024769 | 0.024769 | 0.0 | 5.09 Comm | 0.016421 | 0.016421 | 0.016421 | 0.0 | 3.38 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.12 Other | | 0.04438 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255577 -388.93581 -388.93581 147.42714 114.02528 62.304254 265.95188 -388.93581 0 1255600 -388.9361 -388.9361 -13.123228 -4.0659905 -19.054184 -16.24951 -388.9361 0 1255700 -388.93619 -388.93619 0.94323546 2.0474878 0.060736831 0.72148173 -388.93619 0 1255800 -388.93619 -388.93619 1.8218691 1.415983 1.1199265 2.9296977 -388.93619 0 1255900 -388.93619 -388.93619 0.54942033 0.76486369 0.48305629 0.40034101 -388.93619 0 1256000 -388.93619 -388.93619 -0.29383207 -0.30294675 -0.26873569 -0.30981377 -388.93619 0 1256100 -388.93619 -388.93619 -1.8081764e-05 5.112947e-05 -0.00026725236 0.00016187759 -388.93619 0 1256200 -388.93619 -388.93619 6.51342e-07 -3.1352155e-07 -2.3679873e-06 4.6355349e-06 -388.93619 0 1256267 -388.93619 -388.93619 -4.6407864e-06 -3.9257652e-06 -5.3966007e-06 -4.5999932e-06 -388.93619 0 Loop time of 0.564073 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.935810768 -388.93619129 -388.93619129 Force two-norm initial, final = 0.358176 9.78246e-09 Force max component initial, final = 0.320744 6.51042e-09 Final line search alpha, max atom move = 1 6.51042e-09 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4652 | 0.4652 | 0.4652 | 0.0 | 82.47 Neigh | 0.025253 | 0.025253 | 0.025253 | 0.0 | 4.48 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 3.38 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.11 Other | | 0.05382 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15465 ave 15465 max 15465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15465 Ave neighs/atom = 133.319 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256267 -388.96585 -388.96585 52.530009 -35.221856 80.385959 112.42592 -388.96585 0 1256300 -388.96599 -388.96599 0.17213978 1.8766889 -4.8594611 3.4991915 -388.96599 0 1256400 -388.966 -388.966 -0.17915011 0.083852986 -0.43577563 -0.18552768 -388.966 0 1256500 -388.966 -388.966 -0.09750114 -0.092793299 -0.069053688 -0.13065643 -388.966 0 1256600 -388.966 -388.966 -0.027525359 -0.062637045 0.039571481 -0.059510513 -388.966 0 1256700 -388.966 -388.966 0.063106943 0.056872653 0.066912638 0.065535538 -388.966 0 1256800 -388.966 -388.966 0.00024987956 0.00035609226 0.00032511838 6.8428038e-05 -388.966 0 1256900 -388.966 -388.966 8.7253036e-06 7.4640817e-05 5.1154279e-05 -9.9619185e-05 -388.966 0 1256982 -388.966 -388.966 -1.041885e-07 -1.058759e-05 -6.6633646e-06 1.6938389e-05 -388.966 0 Loop time of 0.554378 on 1 procs for 715 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 = -388.965851513 -388.966000302 -388.966000302 Force two-norm initial, final = 0.177187 2.80904e-08 Force max component initial, final = 0.135619 2.04314e-08 Final line search alpha, max atom move = 1 2.04314e-08 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47359 | 0.47359 | 0.47359 | 0.0 | 85.43 Neigh | 0.0079536 | 0.0079536 | 0.0079536 | 0.0 | 1.43 Comm | 0.018123 | 0.018123 | 0.018123 | 0.0 | 3.27 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.12 Other | | 0.0539 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256982 -389.0037 -389.0037 -25.14143 -144.6286 101.12055 -31.916243 -389.0037 0 1257000 -389.00416 -389.00416 -17.864981 -19.288386 -3.6245668 -30.681991 -389.00416 0 1257100 -389.00417 -389.00417 -1.3349303 0.37563896 -2.1801583 -2.2002714 -389.00417 0 1257200 -389.00417 -389.00417 -0.47453643 -0.19137704 -0.46893084 -0.76330141 -389.00417 0 1257300 -389.00417 -389.00417 -0.089894151 -0.079939648 -0.061015065 -0.12872774 -389.00417 0 1257400 -389.00417 -389.00417 -0.0040142638 -0.003860991 3.9383218e-05 -0.0082211836 -389.00417 0 1257500 -389.00417 -389.00417 6.5961314e-06 9.5394016e-06 1.0582605e-05 -3.3361289e-07 -389.00417 0 1257600 -389.00417 -389.00417 -1.7277268e-06 -1.8794538e-06 -1.7525962e-06 -1.5511305e-06 -389.00417 0 1257700 -389.00417 -389.00417 -5.2918706e-09 -3.8585489e-10 -1.1930236e-08 -3.5595211e-09 -389.00417 0 1257757 -389.00417 -389.00417 1.2978956e-08 1.0555054e-08 2.3215469e-08 5.1663451e-09 -389.00417 0 Loop time of 0.592225 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.003701089 -389.004169399 -389.004169399 Force two-norm initial, final = 0.229723 3.16022e-11 Force max component initial, final = 0.174476 2.79988e-11 Final line search alpha, max atom move = 1 2.79988e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50702 | 0.50702 | 0.50702 | 0.0 | 85.61 Neigh | 0.0075431 | 0.0075431 | 0.0075431 | 0.0 | 1.27 Comm | 0.01936 | 0.01936 | 0.01936 | 0.0 | 3.27 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.12 Other | | 0.05743 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257757 -389.04822 -389.04822 -74.230991 -174.77267 107.84117 -155.76147 -389.04822 0 1257800 -389.04934 -389.04934 6.7498295 11.956247 6.9239702 1.369271 -389.04934 0 1257900 -389.04938 -389.04938 0.20787794 1.7617575 -0.092971528 -1.0451522 -389.04938 0 1258000 -389.04938 -389.04938 1.0671837 1.2787038 1.5259758 0.39687151 -389.04938 0 1258100 -389.04938 -389.04938 -0.66108368 -1.0833875 -0.59908675 -0.3007768 -389.04938 0 1258200 -389.04938 -389.04938 -0.22162377 -0.25938455 -0.17031569 -0.23517108 -389.04938 0 1258300 -389.04938 -389.04938 0.0025525308 0.0137647 -0.00067892413 -0.0054281835 -389.04938 0 1258400 -389.04938 -389.04938 -0.0015114372 -0.0086663525 0.0058711118 -0.001739071 -389.04938 0 1258500 -389.04938 -389.04938 0.00032912975 0.00032587255 0.0003393261 0.0003221906 -389.04938 0 1258600 -389.04938 -389.04938 1.0728172e-07 -3.3617382e-07 4.0975554e-07 2.4826345e-07 -389.04938 0 1258672 -389.04938 -389.04938 -1.3152973e-08 -1.8330164e-08 -1.5262578e-08 -5.8661776e-09 -389.04938 0 Loop time of 0.720451 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.048223779 -389.049383718 -389.049383718 Force two-norm initial, final = 0.330217 3.59664e-11 Force max component initial, final = 0.210826 2.21138e-11 Final line search alpha, max atom move = 1 2.21138e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61432 | 0.61432 | 0.61432 | 0.0 | 85.27 Neigh | 0.011352 | 0.011352 | 0.011352 | 0.0 | 1.58 Comm | 0.023449 | 0.023449 | 0.023449 | 0.0 | 3.25 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.12 Other | | 0.07028 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1258672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258672 -389.09943 -389.09943 -99.577678 -149.14357 99.088479 -248.67794 -389.09943 0 1258700 -389.10126 -389.10126 -5.6953743 -0.86464074 6.4510725 -22.672555 -389.10126 0 1258800 -389.10138 -389.10138 -0.19898221 -0.26644003 0.12656912 -0.45707573 -389.10138 0 1258900 -389.10138 -389.10138 0.26963754 0.036448164 0.47692816 0.29553628 -389.10138 0 1259000 -389.10138 -389.10138 -0.63571645 -0.73441777 -0.53371703 -0.63901455 -389.10138 0 1259100 -389.10138 -389.10138 -0.0052799425 0.097195801 -0.033484271 -0.079551357 -389.10138 0 1259184 -389.10138 -389.10138 0.0016310651 0.0012836292 0.0013617529 0.0022478133 -389.10138 0 Loop time of 0.412619 on 1 procs for 512 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.09942969 -389.101384999 -389.101384999 Force two-norm initial, final = 0.394729 3.6397e-06 Force max component initial, final = 0.299929 2.71131e-06 Final line search alpha, max atom move = 1 2.71131e-06 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33673 | 0.33673 | 0.33673 | 0.0 | 81.61 Neigh | 0.022969 | 0.022969 | 0.022969 | 0.0 | 5.57 Comm | 0.013993 | 0.013993 | 0.013993 | 0.0 | 3.39 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.11 Other | | 0.03837 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259184 -389.15644 -389.15644 -106.24203 -96.014006 77.587271 -300.29936 -389.15644 0 1259200 -389.1584 -389.1584 -67.716154 -108.34667 -42.400575 -52.401219 -389.1584 0 1259300 -389.1587 -389.1587 -9.4235186 -9.7852432 -5.0765275 -13.408785 -389.1587 0 1259400 -389.15872 -389.15872 1.9053691 1.9310255 2.0373494 1.7477325 -389.15872 0 1259500 -389.15872 -389.15872 -0.16856693 0.023598957 0.34215549 -0.87145523 -389.15872 0 1259600 -389.15872 -389.15872 -0.22259477 -0.18869272 -0.227838 -0.25125358 -389.15872 0 1259700 -389.15872 -389.15872 -0.0013145912 -0.0026516591 -0.00096161385 -0.00033050064 -389.15872 0 1259800 -389.15872 -389.15872 -1.2429442e-05 -1.4117428e-05 -6.3607213e-05 4.0436316e-05 -389.15872 0 1259823 -389.15872 -389.15872 0.00076067226 0.00057754804 0.0008287017 0.00087576705 -389.15872 0 Loop time of 0.581735 on 1 procs for 639 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.156444185 -389.158718093 -389.158718093 Force two-norm initial, final = 0.418485 1.62418e-06 Force max component initial, final = 0.362115 1.05621e-06 Final line search alpha, max atom move = 1 1.05621e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44852 | 0.44852 | 0.44852 | 0.0 | 77.10 Neigh | 0.057892 | 0.057892 | 0.057892 | 0.0 | 9.95 Comm | 0.020898 | 0.020898 | 0.020898 | 0.0 | 3.59 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.02 Modify | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.12 Other | | 0.05358 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1259823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259823 -389.21481 -389.21481 -111.66078 -49.135379 46.131703 -331.97865 -389.21481 0 1259900 -389.21698 -389.21698 -6.5571238 -18.346899 -14.918324 13.593851 -389.21698 0 1260000 -389.21699 -389.21699 -0.011903668 -0.16427056 0.1109757 0.017583854 -389.21699 0 1260100 -389.21699 -389.21699 0.0054250988 -0.075912193 0.041841842 0.050345648 -389.21699 0 1260200 -389.21699 -389.21699 1.6169104e-06 -0.00040235671 2.2554093e-05 0.00038465334 -389.21699 0 1260246 -389.21699 -389.21699 -8.8761767e-07 -1.6465052e-06 -1.4409505e-06 4.2460269e-07 -389.21699 0 Loop time of 0.330642 on 1 procs for 423 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214805333 -389.216994447 -389.216994447 Force two-norm initial, final = 0.43153 3.01535e-09 Force max component initial, final = 0.400235 1.98461e-09 Final line search alpha, max atom move = 1 1.98461e-09 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26871 | 0.26871 | 0.26871 | 0.0 | 81.27 Neigh | 0.019451 | 0.019451 | 0.019451 | 0.0 | 5.88 Comm | 0.01096 | 0.01096 | 0.01096 | 0.0 | 3.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.11 Other | | 0.03106 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260246 -389.26918 -389.26918 -106.97757 12.780089 23.040417 -356.75323 -389.26918 0 1260300 -389.27105 -389.27105 -22.821093 -1.2688945 -19.469518 -47.724867 -389.27105 0 1260400 -389.27113 -389.27113 -0.43784951 -3.6470612 -4.3717098 6.7052225 -389.27113 0 1260500 -389.27114 -389.27114 -3.2737516 -2.7471413 -2.5196611 -4.5544524 -389.27114 0 1260600 -389.27115 -389.27115 -0.80491246 -0.74765864 0.31174781 -1.9788265 -389.27115 0 1260700 -389.27115 -389.27115 -0.39605381 -0.30550434 -0.48010119 -0.40255589 -389.27115 0 1260740 -389.27115 -389.27115 -0.0060047046 -0.0057812227 0.00015979136 -0.012392682 -389.27115 0 Loop time of 0.45678 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2691807 -389.271146961 -389.271146961 Force two-norm initial, final = 0.448233 1.93031e-05 Force max component initial, final = 0.430017 1.49419e-05 Final line search alpha, max atom move = 1 1.49419e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32271 | 0.32271 | 0.32271 | 0.0 | 70.65 Neigh | 0.078432 | 0.078432 | 0.078432 | 0.0 | 17.17 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 3.73 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.03806 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 180 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 : 1260740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260740 -389.31389 -389.31389 -61.832311 97.710303 29.974338 -313.18157 -389.31389 0 1260800 -389.31501 -389.31501 -5.9019825 -11.774242 -2.7177315 -3.2139737 -389.31501 0 1260900 -389.31503 -389.31503 -0.81199215 -0.67607866 0.461342 -2.2212398 -389.31503 0 1261000 -389.31503 -389.31503 -0.63300122 0.39440498 -2.7056538 0.41224521 -389.31503 0 1261100 -389.31504 -389.31504 -0.81261124 -7.1582355 -1.958823 6.6792247 -389.31504 0 1261200 -389.31504 -389.31504 0.41524073 1.0015938 -0.22493655 0.46906497 -389.31504 0 1261300 -389.31504 -389.31504 -0.65422444 -0.28182808 -1.0824719 -0.59837337 -389.31504 0 1261400 -389.31504 -389.31504 -0.60815982 -0.63442943 -0.61662182 -0.5734282 -389.31504 0 1261500 -389.31504 -389.31504 0.0020182359 0.0027607282 0.0037947155 -0.00050073614 -389.31504 0 1261600 -389.31504 -389.31504 0.0040621381 -0.0091751879 0.0015677186 0.019793883 -389.31504 0 1261700 -389.31504 -389.31504 2.0830449e-05 2.0603218e-05 2.2569572e-05 1.9318558e-05 -389.31504 0 1261800 -389.31504 -389.31504 8.8284967e-07 1.2076046e-06 1.0243341e-06 4.1661034e-07 -389.31504 0 1261900 -389.31504 -389.31504 4.1314759e-09 -8.3662291e-11 5.8036835e-09 6.6744065e-09 -389.31504 0 1261981 -389.31504 -389.31504 3.2144865e-09 -1.6413152e-10 1.0845271e-08 -1.0376805e-09 -389.31504 0 Loop time of 0.931881 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313885717 -389.315038723 -389.315038723 Force two-norm initial, final = 0.405727 1.65149e-11 Force max component initial, final = 0.377425 1.30671e-11 Final line search alpha, max atom move = 1 1.30671e-11 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78373 | 0.78373 | 0.78373 | 0.0 | 84.10 Neigh | 0.027205 | 0.027205 | 0.027205 | 0.0 | 2.92 Comm | 0.029875 | 0.029875 | 0.029875 | 0.0 | 3.21 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.03 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.12 Other | | 0.08975 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 66 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 : 1261981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261981 -389.34188 -389.34188 -34.467405 116.54102 22.611749 -242.55498 -389.34188 0 1262000 -389.34227 -389.34227 13.31839 14.127669 14.964869 10.862634 -389.34227 0 1262100 -389.34236 -389.34236 3.0650286 1.7803109 3.4861652 3.9286097 -389.34236 0 1262200 -389.34236 -389.34236 0.18792236 -0.17619176 0.41309002 0.32686882 -389.34236 0 1262300 -389.34236 -389.34236 0.21904001 0.15713958 0.38522418 0.11475628 -389.34236 0 1262400 -389.34236 -389.34236 0.0016102243 0.053551409 -0.01131702 -0.037403717 -389.34236 0 1262500 -389.34236 -389.34236 0.00010298433 0.00012381549 9.7362128e-05 8.7775361e-05 -389.34236 0 1262600 -389.34236 -389.34236 9.2896766e-09 8.4894672e-08 -2.7943424e-07 2.224086e-07 -389.34236 0 1262683 -389.34236 -389.34236 6.3137265e-09 7.2561444e-09 7.3204389e-09 4.3645962e-09 -389.34236 0 Loop time of 0.550875 on 1 procs for 702 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 = -389.341879089 -389.342360039 -389.342360039 Force two-norm initial, final = 0.328009 1.84271e-11 Force max component initial, final = 0.292277 8.81992e-12 Final line search alpha, max atom move = 1 8.81992e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46106 | 0.46106 | 0.46106 | 0.0 | 83.70 Neigh | 0.017435 | 0.017435 | 0.017435 | 0.0 | 3.17 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 3.23 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.03 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.12 Other | | 0.05381 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262683 -389.35028 -389.35028 -48.143537 60.721872 -6.5310732 -198.62141 -389.35028 0 1262700 -389.35044 -389.35044 4.1483147 -17.025863 -1.118006 30.588813 -389.35044 0 1262800 -389.3505 -389.3505 -4.6524187 -4.6370116 -3.3334921 -5.9867522 -389.3505 0 1262900 -389.3505 -389.3505 0.019210478 0.021818953 0.019029645 0.016782835 -389.3505 0 1262910 -389.3505 -389.3505 0.014137897 0.010252001 0.011315876 0.020845815 -389.3505 0 Loop time of 0.189139 on 1 procs for 227 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 = -389.350280186 -389.350501742 -389.350501742 Force two-norm initial, final = 0.251356 4.02709e-05 Force max component initial, final = 0.239322 2.51225e-05 Final line search alpha, max atom move = 1 2.51225e-05 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15216 | 0.15216 | 0.15216 | 0.0 | 80.45 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 6.53 Comm | 0.006408 | 0.006408 | 0.006408 | 0.0 | 3.39 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.03 Modify | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.11 Other | | 0.01795 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262910 -389.33821 -389.33821 -47.424032 6.170911 -33.726873 -114.71613 -389.33821 0 1263000 -389.33834 -389.33834 6.5037973 8.7122914 4.5493579 6.2497426 -389.33834 0 1263100 -389.33835 -389.33835 0.24343883 -0.2096002 0.16351769 0.77639898 -389.33835 0 1263200 -389.33835 -389.33835 0.3864016 0.55387947 0.3923016 0.21302373 -389.33835 0 1263300 -389.33835 -389.33835 0.0076499282 0.010310918 -0.0038845576 0.016523424 -389.33835 0 1263400 -389.33835 -389.33835 0.00020704924 -0.00046086762 0.0021601559 -0.0010781406 -389.33835 0 1263500 -389.33835 -389.33835 2.2024888e-07 2.9320108e-07 -4.1742352e-07 7.8496908e-07 -389.33835 0 1263600 -389.33835 -389.33835 -2.2723833e-07 3.3801841e-07 -4.8326215e-08 -9.7140717e-07 -389.33835 0 1263700 -389.33835 -389.33835 -1.4424366e-09 3.5154213e-10 -1.7139148e-09 -2.9649373e-09 -389.33835 0 1263760 -389.33835 -389.33835 -6.4543191e-09 -6.9661524e-09 -6.3955142e-09 -6.0012906e-09 -389.33835 0 Loop time of 0.648013 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338206194 -389.338346152 -389.338346152 Force two-norm initial, final = 0.150142 1.35658e-11 Force max component initial, final = 0.138213 8.39198e-12 Final line search alpha, max atom move = 1 8.39198e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5535 | 0.5535 | 0.5535 | 0.0 | 85.41 Neigh | 0.0076866 | 0.0076866 | 0.0076866 | 0.0 | 1.19 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 3.16 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.12 Other | | 0.0654 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263760 -389.30424 -389.30424 -23.386199 -42.551921 -52.839705 25.233027 -389.30424 0 1263800 -389.30475 -389.30475 -0.25271201 -0.027758224 0.56712973 -1.2975075 -389.30475 0 1263900 -389.30475 -389.30475 -0.00061285211 -7.0436584e-05 -9.3161001e-05 -0.0016749587 -389.30475 0 1264000 -389.30475 -389.30475 0.00074407413 0.00077748551 0.00071855324 0.00073618365 -389.30475 0 1264100 -389.30475 -389.30475 -1.8406153e-06 -2.4168064e-06 -1.4345536e-06 -1.670486e-06 -389.30475 0 1264200 -389.30475 -389.30475 4.527903e-09 9.901627e-10 -2.4770605e-09 1.5070607e-08 -389.30475 0 1264300 -389.30475 -389.30475 -1.6997506e-08 -2.0704882e-08 -2.9815223e-08 -4.724117e-10 -389.30475 0 1264382 -389.30475 -389.30475 2.3824614e-09 2.7573616e-09 1.1152947e-09 3.2747281e-09 -389.30475 0 Loop time of 0.453154 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30423573 -389.304745804 -389.304745804 Force two-norm initial, final = 0.127007 9.73419e-12 Force max component initial, final = 0.0636589 3.94496e-12 Final line search alpha, max atom move = 1 3.94496e-12 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38844 | 0.38844 | 0.38844 | 0.0 | 85.72 Neigh | 0.0056512 | 0.0056512 | 0.0056512 | 0.0 | 1.25 Comm | 0.014196 | 0.014196 | 0.014196 | 0.0 | 3.13 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.12 Other | | 0.04421 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264382 -389.24936 -389.24936 -9.2881572 -95.918735 -71.102268 139.15653 -389.24936 0 1264400 -389.25049 -389.25049 -14.120238 -12.681774 -12.839037 -16.839902 -389.25049 0 1264500 -389.25051 -389.25051 -0.99610944 -0.79169734 -0.85326021 -1.3433708 -389.25051 0 1264600 -389.25051 -389.25051 0.20406058 0.40571177 0.27477409 -0.068304116 -389.25051 0 1264700 -389.25051 -389.25051 0.04188173 0.27218223 -0.13871168 -0.0078253688 -389.25051 0 1264800 -389.25051 -389.25051 -0.0067207255 -0.029309156 0.0078253828 0.0013215969 -389.25051 0 1264900 -389.25051 -389.25051 -0.024222267 -0.028173808 -0.023513321 -0.020979672 -389.25051 0 1265000 -389.25051 -389.25051 -0.0013104345 -0.0022937208 -0.0012746117 -0.00036297079 -389.25051 0 1265100 -389.25051 -389.25051 0.00076970481 0.00084827891 0.00069846323 0.0007623723 -389.25051 0 1265200 -389.25051 -389.25051 1.9142713e-07 1.7417536e-07 1.7346369e-07 2.2664234e-07 -389.25051 0 1265300 -389.25051 -389.25051 7.7946713e-09 5.0690571e-09 1.6041339e-08 2.2736183e-09 -389.25051 0 1265328 -389.25051 -389.25051 1.0767376e-08 2.9845418e-08 6.7126594e-09 -4.2559479e-09 -389.25051 0 Loop time of 0.722372 on 1 procs for 946 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 = -389.249363512 -389.250513133 -389.250513133 Force two-norm initial, final = 0.258448 4.16457e-11 Force max component initial, final = 0.167645 3.59604e-11 Final line search alpha, max atom move = 1 3.59604e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6096 | 0.6096 | 0.6096 | 0.0 | 84.39 Neigh | 0.017369 | 0.017369 | 0.017369 | 0.0 | 2.40 Comm | 0.023151 | 0.023151 | 0.023151 | 0.0 | 3.20 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.12 Other | | 0.07118 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1265328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265328 -389.1772 -389.1772 4.028851 -133.30101 -83.520332 228.9079 -389.1772 0 1265400 -389.17912 -389.17912 -10.530092 -7.8718649 -11.178782 -12.539628 -389.17912 0 1265500 -389.17913 -389.17913 0.49951213 0.0076239038 0.50978846 0.98112402 -389.17913 0 1265600 -389.17913 -389.17913 0.119103 0.044450475 0.10323878 0.20961975 -389.17913 0 1265700 -389.17913 -389.17913 0.0085984846 0.0065016296 0.0038509923 0.015442832 -389.17913 0 1265800 -389.17913 -389.17913 1.8309696e-05 -9.7317183e-05 3.4770373e-05 0.0001174759 -389.17913 0 1265900 -389.17913 -389.17913 -2.5002758e-06 -2.1592429e-07 -1.1993611e-05 4.7087079e-06 -389.17913 0 1266000 -389.17913 -389.17913 2.4048159e-09 1.4986523e-08 -1.8823376e-08 1.10513e-08 -389.17913 0 1266035 -389.17913 -389.17913 -1.6784925e-08 -2.0579325e-08 -2.0057352e-08 -9.7180969e-09 -389.17913 0 Loop time of 0.541544 on 1 procs for 707 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.177198266 -389.17912727 -389.17912727 Force two-norm initial, final = 0.375812 3.66551e-11 Force max component initial, final = 0.275767 2.47975e-11 Final line search alpha, max atom move = 1 2.47975e-11 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45508 | 0.45508 | 0.45508 | 0.0 | 84.03 Neigh | 0.013599 | 0.013599 | 0.013599 | 0.0 | 2.51 Comm | 0.017515 | 0.017515 | 0.017515 | 0.0 | 3.23 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.03 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.13 Other | | 0.05447 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266035 -389.09351 -389.09351 24.930689 -142.96466 -77.896475 295.6532 -389.09351 0 1266100 -389.09622 -389.09622 7.5890816 0.24603349 13.50441 9.0168016 -389.09622 0 1266200 -389.09624 -389.09624 0.21583207 0.26328918 0.64635412 -0.26214709 -389.09624 0 1266300 -389.09624 -389.09624 0.46187029 0.66658383 0.52275724 0.19626979 -389.09624 0 1266400 -389.09624 -389.09624 0.0020461391 0.025676544 -0.069095775 0.049557648 -389.09624 0 1266500 -389.09624 -389.09624 -0.0079636794 -0.0089251467 -0.0074615013 -0.0075043903 -389.09624 0 1266600 -389.09624 -389.09624 -0.0017264206 -0.0011801656 -0.0023815728 -0.0016175235 -389.09624 0 1266700 -389.09624 -389.09624 -1.9448789e-06 -1.1604958e-06 -2.8433573e-06 -1.8307838e-06 -389.09624 0 1266800 -389.09624 -389.09624 -6.4950512e-08 1.7245375e-07 -2.7632075e-07 -9.0984534e-08 -389.09624 0 1266882 -389.09624 -389.09624 5.5165424e-09 8.8171126e-09 5.086712e-09 2.6458027e-09 -389.09624 0 Loop time of 0.686441 on 1 procs for 847 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 = -389.093509091 -389.096238953 -389.096238953 Force two-norm initial, final = 0.453294 1.27939e-11 Force max component initial, final = 0.356177 1.06251e-11 Final line search alpha, max atom move = 1 1.06251e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56956 | 0.56956 | 0.56956 | 0.0 | 82.97 Neigh | 0.028212 | 0.028212 | 0.028212 | 0.0 | 4.11 Comm | 0.022047 | 0.022047 | 0.022047 | 0.0 | 3.21 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.12 Other | | 0.06562 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266882 -389.0069 -389.0069 102.73216 -59.148203 -42.412291 409.75697 -389.0069 0 1266900 -389.01059 -389.01059 22.088703 56.010039 85.719791 -75.463721 -389.01059 0 1267000 -389.01094 -389.01094 1.9783506 2.077681 1.8775886 1.9797823 -389.01094 0 1267100 -389.01094 -389.01094 -0.033788966 0.010375125 -0.062987406 -0.048754616 -389.01094 0 1267200 -389.01094 -389.01094 0.042510235 0.073308064 0.0071839427 0.047038699 -389.01094 0 1267300 -389.01094 -389.01094 -2.9919064e-06 -3.587442e-06 8.4723607e-06 -1.3860638e-05 -389.01094 0 1267357 -389.01094 -389.01094 -7.7735226e-07 -8.531104e-07 -7.289382e-07 -7.5000816e-07 -389.01094 0 Loop time of 0.383407 on 1 procs for 475 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 = -389.006901368 -389.010939587 -389.010939587 Force two-norm initial, final = 0.551874 2.10842e-09 Force max component initial, final = 0.493666 1.02817e-09 Final line search alpha, max atom move = 1 1.02817e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31077 | 0.31077 | 0.31077 | 0.0 | 81.05 Neigh | 0.024194 | 0.024194 | 0.024194 | 0.0 | 6.31 Comm | 0.012511 | 0.012511 | 0.012511 | 0.0 | 3.26 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.11 Other | | 0.03544 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1267357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267357 -389.06048 -389.06048 -121.49624 -6.9634326 -30.165644 -327.35965 -389.06048 0 1267400 -389.06181 -389.06181 16.312339 22.814998 23.63714 2.4848806 -389.06181 0 1267500 -389.06187 -389.06187 -0.49596451 0.8437947 -0.23672947 -2.0949588 -389.06187 0 1267600 -389.06187 -389.06187 -0.17455509 -0.51734593 -0.23127856 0.22495924 -389.06187 0 1267700 -389.06187 -389.06187 -0.013752357 -0.0088946703 -0.044399238 0.012036838 -389.06187 0 1267800 -389.06187 -389.06187 -9.6990618e-05 -0.0025415839 -0.0013706232 0.0036212353 -389.06187 0 1267900 -389.06187 -389.06187 -1.7485934e-06 -3.1773971e-06 -3.2314459e-07 -1.7452385e-06 -389.06187 0 1267915 -389.06187 -389.06187 6.5208738e-07 1.3219014e-06 -3.8166261e-08 6.7252699e-07 -389.06187 0 Loop time of 0.463936 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.060481141 -389.061873384 -389.061873384 Force two-norm initial, final = 0.411236 2.0008e-09 Force max component initial, final = 0.39448 1.59244e-09 Final line search alpha, max atom move = 1 1.59244e-09 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36504 | 0.36504 | 0.36504 | 0.0 | 78.68 Neigh | 0.040995 | 0.040995 | 0.040995 | 0.0 | 8.84 Comm | 0.015621 | 0.015621 | 0.015621 | 0.0 | 3.37 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.11 Other | | 0.04163 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 92 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267915 -388.98181 -388.98181 161.14727 76.35633 -50.37668 457.46217 -388.98181 0 1268000 -388.98578 -388.98578 -0.026838735 9.0096472 5.3488005 -14.438964 -388.98578 0 1268100 -388.98582 -388.98582 -0.42696233 -0.58686636 0.56613756 -1.2601582 -388.98582 0 1268200 -388.98582 -388.98582 -0.38923941 -0.24027436 -0.71532763 -0.21211624 -388.98582 0 1268300 -388.98582 -388.98582 0.37796422 0.39922429 0.36641987 0.36824849 -388.98582 0 1268400 -388.98582 -388.98582 -0.0027402884 -0.0022049113 -0.0062995216 0.00028356773 -388.98582 0 1268500 -388.98582 -388.98582 -3.5562926e-05 0.00017349368 -0.0001924757 -8.7706764e-05 -388.98582 0 1268600 -388.98582 -388.98582 -5.4245862e-08 -1.8408325e-07 5.1373633e-09 1.6208298e-08 -388.98582 0 1268700 -388.98582 -388.98582 1.4427971e-07 1.593604e-07 1.3972737e-07 1.3375136e-07 -388.98582 0 1268793 -388.98582 -388.98582 -6.5344569e-10 -5.2923126e-09 9.464064e-10 2.3855692e-09 -388.98582 0 Loop time of 0.708563 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.981808705 -388.985819821 -388.985819821 Force two-norm initial, final = 0.603818 7.85378e-12 Force max component initial, final = 0.55114 6.3778e-12 Final line search alpha, max atom move = 1 6.3778e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57845 | 0.57845 | 0.57845 | 0.0 | 81.64 Neigh | 0.040013 | 0.040013 | 0.040013 | 0.0 | 5.65 Comm | 0.023315 | 0.023315 | 0.023315 | 0.0 | 3.29 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.03 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.12 Other | | 0.06573 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 102 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268793 -388.91616 -388.91616 201.83357 200.9417 -67.641415 472.20041 -388.91616 0 1268800 -388.91861 -388.91861 -32.13871 -49.526418 -38.227516 -8.6621945 -388.91861 0 1268900 -388.91981 -388.91981 -4.9544886 -11.708667 3.4768612 -6.6316598 -388.91981 0 1269000 -388.91984 -388.91984 1.6634091 1.8331458 2.0519214 1.1051601 -388.91984 0 1269100 -388.91984 -388.91984 1.6370836 1.1710395 1.581868 2.1583433 -388.91984 0 1269200 -388.91984 -388.91984 0.12495197 0.091950446 0.13800145 0.14490401 -388.91984 0 1269300 -388.91984 -388.91984 4.8894816e-05 8.3316532e-05 -4.6970194e-05 0.00011033811 -388.91984 0 1269400 -388.91984 -388.91984 7.7769132e-05 8.540439e-05 6.6885899e-05 8.1017106e-05 -388.91984 0 1269500 -388.91984 -388.91984 -8.7509628e-09 -5.2284597e-08 3.8236675e-08 -1.2204967e-08 -388.91984 0 1269600 -388.91984 -388.91984 2.0106681e-08 9.3311712e-08 -6.8192207e-08 3.5200538e-08 -388.91984 0 1269681 -388.91984 -388.91984 -1.1546731e-09 1.1743037e-09 4.6360178e-09 -9.2743407e-09 -388.91984 0 Loop time of 0.702536 on 1 procs for 888 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916164818 -388.919842419 -388.919842419 Force two-norm initial, final = 0.65322 1.2739e-11 Force max component initial, final = 0.569071 1.11758e-11 Final line search alpha, max atom move = 1 1.11758e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57184 | 0.57184 | 0.57184 | 0.0 | 81.40 Neigh | 0.043286 | 0.043286 | 0.043286 | 0.0 | 6.16 Comm | 0.022807 | 0.022807 | 0.022807 | 0.0 | 3.25 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.11 Other | | 0.06365 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269681 -388.86298 -388.86298 178.24429 217.38811 -87.114528 404.45929 -388.86298 0 1269700 -388.86513 -388.86513 -0.64872684 -5.0181112 3.3489925 -0.27706189 -388.86513 0 1269800 -388.8655 -388.8655 3.8813251 -2.381547 18.551808 -4.5262854 -388.8655 0 1269900 -388.86552 -388.86552 -0.22242281 0.016034956 0.98677042 -1.6700738 -388.86552 0 1270000 -388.86552 -388.86552 -0.5410164 -0.31393783 -0.75499127 -0.55412011 -388.86552 0 1270100 -388.86552 -388.86552 -0.54638097 -0.6243456 -0.48482048 -0.52997683 -388.86552 0 1270200 -388.86552 -388.86552 -0.0021167515 -0.0007607887 -0.004125569 -0.0014638969 -388.86552 0 1270255 -388.86552 -388.86552 8.3656644e-06 1.0677471e-05 -6.1215169e-05 7.5634691e-05 -388.86552 0 Loop time of 0.4656 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.862979907 -388.865522031 -388.865522031 Force two-norm initial, final = 0.582659 1.88428e-07 Force max component initial, final = 0.487631 9.11792e-08 Final line search alpha, max atom move = 1 9.11792e-08 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37168 | 0.37168 | 0.37168 | 0.0 | 79.83 Neigh | 0.035283 | 0.035283 | 0.035283 | 0.0 | 7.58 Comm | 0.01593 | 0.01593 | 0.01593 | 0.0 | 3.42 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.11 Other | | 0.04208 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270255 -388.82073 -388.82073 97.461559 109.58795 -102.1578 284.95452 -388.82073 0 1270300 -388.82185 -388.82185 15.953694 28.165696 18.548297 1.1470887 -388.82185 0 1270400 -388.82193 -388.82193 -0.25448519 1.9627715 -0.17285348 -2.5533736 -388.82193 0 1270500 -388.82193 -388.82193 0.52337062 0.47577779 0.53835182 0.55598226 -388.82193 0 1270600 -388.82193 -388.82193 0.11823701 0.03258424 0.033538176 0.28858861 -388.82193 0 1270700 -388.82193 -388.82193 -0.0014462431 -0.0010732865 -0.0017267364 -0.0015387064 -388.82193 0 1270800 -388.82193 -388.82193 -8.1848577e-06 3.2372774e-05 6.5287762e-05 -0.00012221511 -388.82193 0 1270900 -388.82193 -388.82193 1.1062852e-07 2.5958884e-07 2.9413153e-06 -2.8690185e-06 -388.82193 0 1271000 -388.82193 -388.82193 3.0833821e-08 7.6571857e-08 5.086769e-08 -3.4938085e-08 -388.82193 0 1271082 -388.82193 -388.82193 -2.4412434e-09 6.0251013e-09 -3.2438971e-09 -1.0104934e-08 -388.82193 0 Loop time of 0.666496 on 1 procs for 827 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 = -388.820729308 -388.821930973 -388.821930973 Force two-norm initial, final = 0.399234 1.4837e-11 Force max component initial, final = 0.343683 1.21858e-11 Final line search alpha, max atom move = 1 1.21858e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55087 | 0.55087 | 0.55087 | 0.0 | 82.65 Neigh | 0.030318 | 0.030318 | 0.030318 | 0.0 | 4.55 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 3.22 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.11 Other | | 0.06297 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271082 -388.78953 -388.78953 36.384541 -20.402232 -91.412879 220.96874 -388.78953 0 1271100 -388.78996 -388.78996 13.15924 -25.328717 81.489955 -16.68352 -388.78996 0 1271200 -388.79012 -388.79012 -1.7926627 -1.5388742 -1.4127927 -2.4263213 -388.79012 0 1271300 -388.79012 -388.79012 -0.12604514 -0.065996955 -0.015552878 -0.29658557 -388.79012 0 1271400 -388.79012 -388.79012 -0.4019707 -0.61393674 -0.43926565 -0.15270971 -388.79012 0 1271500 -388.79012 -388.79012 0.028258022 0.033780858 0.004867467 0.04612574 -388.79012 0 1271600 -388.79012 -388.79012 0.006909207 0.011854572 0.0063471217 0.0025259278 -388.79012 0 1271700 -388.79012 -388.79012 -0.00084264823 0.0034574472 0.0026068381 -0.00859223 -388.79012 0 1271800 -388.79012 -388.79012 2.4220687e-07 0.00012216435 -0.00013908175 1.7644025e-05 -388.79012 0 1271900 -388.79012 -388.79012 4.5232947e-08 4.5657817e-08 4.6722807e-08 4.3318216e-08 -388.79012 0 1271996 -388.79012 -388.79012 7.5841881e-09 5.1499524e-09 1.794502e-08 -3.4240826e-10 -388.79012 0 Loop time of 0.719314 on 1 procs for 914 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.789533855 -388.790124779 -388.790124779 Force two-norm initial, final = 0.294299 2.27923e-11 Force max component initial, final = 0.266578 2.16565e-11 Final line search alpha, max atom move = 1 2.16565e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6103 | 0.6103 | 0.6103 | 0.0 | 84.84 Neigh | 0.015313 | 0.015313 | 0.015313 | 0.0 | 2.13 Comm | 0.02234 | 0.02234 | 0.02234 | 0.0 | 3.11 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.03 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.12 Other | | 0.07029 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1271996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271996 -388.77358 -388.77358 33.005837 -42.81881 -51.408974 193.2453 -388.77358 0 1272000 -388.77363 -388.77363 -23.133862 -50.761156 -49.238458 30.59803 -388.77363 0 1272100 -388.77392 -388.77392 -0.81955005 -0.95019878 -0.76463539 -0.74381599 -388.77392 0 1272200 -388.77392 -388.77392 0.089269172 0.17024236 -0.025912819 0.12347797 -388.77392 0 1272300 -388.77392 -388.77392 -0.012271305 -0.13503831 0.13650594 -0.038281543 -388.77392 0 1272400 -388.77392 -388.77392 0.27826609 0.34546468 0.29030774 0.19902586 -388.77392 0 1272500 -388.77392 -388.77392 0.000884964 0.011939098 -0.0076296349 -0.0016545711 -388.77392 0 1272600 -388.77392 -388.77392 0.0010803798 -0.00062595419 0.0060407449 -0.0021736514 -388.77392 0 1272700 -388.77392 -388.77392 -1.4149549e-05 0.00052133168 0.00088468712 -0.0014484674 -388.77392 0 1272800 -388.77392 -388.77392 1.1597803e-06 1.1141491e-06 1.1398357e-06 1.2253562e-06 -388.77392 0 1272848 -388.77392 -388.77392 -1.3915408e-08 -1.2772227e-08 -1.1138021e-08 -1.7835976e-08 -388.77392 0 Loop time of 0.644096 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.773582637 -388.773922442 -388.773922442 Force two-norm initial, final = 0.248525 4.56184e-11 Force max component initial, final = 0.233169 2.15168e-11 Final line search alpha, max atom move = 1 2.15168e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54271 | 0.54271 | 0.54271 | 0.0 | 84.26 Neigh | 0.018497 | 0.018497 | 0.018497 | 0.0 | 2.87 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 3.16 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.12 Other | | 0.06163 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1272848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272848 -388.77653 -388.77653 101.816 82.712199 11.24235 211.49346 -388.77653 0 1272900 -388.77684 -388.77684 -0.4333454 -1.7238701 0.42232505 0.001508796 -388.77684 0 1273000 -388.77685 -388.77685 -0.01808565 0.0002843708 -0.057121125 0.0025798041 -388.77685 0 1273100 -388.77685 -388.77685 -0.052100219 -0.023478938 -0.065342737 -0.067478981 -388.77685 0 1273200 -388.77685 -388.77685 -0.0095113126 0.1154413 0.022092557 -0.16606779 -388.77685 0 1273300 -388.77685 -388.77685 -0.0012990803 -0.0023592365 0.0048168166 -0.0063548209 -388.77685 0 1273400 -388.77685 -388.77685 7.7776349e-05 9.6195991e-05 2.8966683e-05 0.00010816637 -388.77685 0 1273500 -388.77685 -388.77685 3.1318961e-08 5.055116e-08 4.4737518e-08 -1.3317962e-09 -388.77685 0 1273600 -388.77685 -388.77685 -9.7340859e-09 1.3765737e-08 -2.9239601e-08 -1.3728393e-08 -388.77685 0 1273627 -388.77685 -388.77685 1.6535697e-09 1.4722235e-09 2.6115195e-09 8.7696625e-10 -388.77685 0 Loop time of 0.616682 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 = -388.776527746 -388.776851642 -388.776851642 Force two-norm initial, final = 0.275559 6.10175e-12 Force max component initial, final = 0.255221 3.15245e-12 Final line search alpha, max atom move = 1 3.15245e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51564 | 0.51564 | 0.51564 | 0.0 | 83.62 Neigh | 0.020957 | 0.020957 | 0.020957 | 0.0 | 3.40 Comm | 0.020301 | 0.020301 | 0.020301 | 0.0 | 3.29 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.03 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.12 Other | | 0.05889 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 50 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 : 1273627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273627 -388.79726 -388.79726 131.63477 150.34269 66.134945 178.42668 -388.79726 0 1273700 -388.79743 -388.79743 0.77474917 -0.98284315 -3.8394179 7.1465086 -388.79743 0 1273800 -388.79744 -388.79744 -0.7678697 -0.82805141 -0.71405564 -0.76150207 -388.79744 0 1273900 -388.79744 -388.79744 0.0013365543 0.0011682719 0.0017621529 0.0010792382 -388.79744 0 1273919 -388.79744 -388.79744 -0.011063552 -0.0095263576 -0.013241562 -0.010422737 -388.79744 0 Loop time of 0.245703 on 1 procs for 292 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 = -388.797255898 -388.797438462 -388.797438462 Force two-norm initial, final = 0.293496 2.34057e-05 Force max component initial, final = 0.215363 1.59868e-05 Final line search alpha, max atom move = 1 1.59868e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19717 | 0.19717 | 0.19717 | 0.0 | 80.25 Neigh | 0.01692 | 0.01692 | 0.01692 | 0.0 | 6.89 Comm | 0.0085008 | 0.0085008 | 0.0085008 | 0.0 | 3.46 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.02 Modify | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.12 Other | | 0.02276 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273919 -388.82977 -388.82977 63.959252 40.710695 87.659335 63.507726 -388.82977 0 1274000 -388.82989 -388.82989 -0.10214281 -0.14625844 -0.11497054 -0.045199439 -388.82989 0 1274100 -388.82989 -388.82989 -0.0037486183 -0.0023814035 -0.0020910148 -0.0067734365 -388.82989 0 1274200 -388.82989 -388.82989 -0.0075706281 -0.0068078147 -0.0086538637 -0.007250206 -388.82989 0 1274300 -388.82989 -388.82989 -2.830097e-05 -0.00011271913 0.0004258134 -0.00039799718 -388.82989 0 1274400 -388.82989 -388.82989 4.6084191e-08 4.9193635e-07 3.0113171e-07 -6.5481549e-07 -388.82989 0 1274438 -388.82989 -388.82989 -1.894852e-09 1.3683935e-09 -2.3584795e-09 -4.6944699e-09 -388.82989 0 Loop time of 0.375058 on 1 procs for 519 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 = -388.829768594 -388.829889004 -388.829889004 Force two-norm initial, final = 0.145913 1.12731e-11 Force max component initial, final = 0.105828 5.66766e-12 Final line search alpha, max atom move = 1 5.66766e-12 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32614 | 0.32614 | 0.32614 | 0.0 | 86.96 Neigh | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.23 Comm | 0.011918 | 0.011918 | 0.011918 | 0.0 | 3.18 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.11 Other | | 0.03562 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274438 -388.86877 -388.86877 -45.51091 -127.82632 88.12119 -96.827598 -388.86877 0 1274500 -388.86936 -388.86936 -1.2757188 -1.1334796 -1.8860055 -0.80767146 -388.86936 0 1274600 -388.86936 -388.86936 -0.57122769 -0.25290429 -1.2424341 -0.21834466 -388.86936 0 1274700 -388.86937 -388.86937 -0.40423806 -0.053335875 -0.50499177 -0.65438654 -388.86937 0 1274800 -388.86937 -388.86937 0.37704096 -1.1535001 1.8832163 0.40140666 -388.86937 0 1274900 -388.86937 -388.86937 0.031266025 0.036197427 0.023977298 0.033623352 -388.86937 0 1275000 -388.86937 -388.86937 -1.8293176e-05 -1.7414957e-05 -2.2826714e-05 -1.4637855e-05 -388.86937 0 1275100 -388.86937 -388.86937 -2.449318e-07 1.919044e-06 -3.974088e-06 1.3202487e-06 -388.86937 0 1275200 -388.86937 -388.86937 5.8417556e-08 3.7674079e-08 1.4534473e-08 1.2304412e-07 -388.86937 0 1275300 -388.86937 -388.86937 -4.115883e-09 -7.3293628e-09 -1.2735018e-09 -3.7447843e-09 -388.86937 0 1275400 -388.86937 -388.86937 -7.9793583e-10 -5.2341915e-09 5.1984828e-10 2.3205357e-09 -388.86937 0 1275450 -388.86937 -388.86937 -4.136223e-09 -4.6075304e-09 -4.6899006e-09 -3.1112379e-09 -388.86937 0 Loop time of 0.779703 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.868770949 -388.869365797 -388.869365797 Force two-norm initial, final = 0.234653 8.83317e-12 Force max component initial, final = 0.15433 5.66051e-12 Final line search alpha, max atom move = 1 5.66051e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66907 | 0.66907 | 0.66907 | 0.0 | 85.81 Neigh | 0.0091248 | 0.0091248 | 0.0091248 | 0.0 | 1.17 Comm | 0.025104 | 0.025104 | 0.025104 | 0.0 | 3.22 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.03 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.12 Other | | 0.07527 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275450 -388.91355 -388.91355 -146.71984 -228.74907 76.407146 -287.81758 -388.91355 0 1275500 -388.91541 -388.91541 -2.3998105 4.0808763 -11.48812 0.20781238 -388.91541 0 1275600 -388.91548 -388.91548 4.8109834 3.6394933 1.8522638 8.9411931 -388.91548 0 1275700 -388.91549 -388.91549 -1.2661533 -3.7092767 -1.7885513 1.699368 -388.91549 0 1275800 -388.91549 -388.91549 -0.62449274 -0.49989623 -0.10784362 -1.2657384 -388.91549 0 1275900 -388.91549 -388.91549 -0.12779524 -0.16192286 -0.069325595 -0.15213728 -388.91549 0 1276000 -388.91549 -388.91549 -0.24345455 0.28990835 -0.79354496 -0.22672705 -388.91549 0 1276100 -388.91549 -388.91549 -0.065087734 0.11737133 -0.17002997 -0.14260456 -388.91549 0 1276200 -388.91549 -388.91549 0.012391497 -0.012490732 0.0057354536 0.043929769 -388.91549 0 1276300 -388.91549 -388.91549 0.0039494934 0.0032109466 -0.0010448752 0.0096824089 -388.91549 0 1276400 -388.91549 -388.91549 5.3952378e-05 0.00012246146 3.3203562e-05 6.1921166e-06 -388.91549 0 1276500 -388.91549 -388.91549 -1.124441e-06 2.8086357e-06 -1.1757787e-06 -5.0061801e-06 -388.91549 0 1276600 -388.91549 -388.91549 2.1671329e-09 2.7260057e-09 3.6679917e-09 1.0740115e-10 -388.91549 0 1276686 -388.91549 -388.91549 -6.0450052e-09 -6.8009541e-09 -8.2809341e-09 -3.0531274e-09 -388.91549 0 Loop time of 1.00316 on 1 procs for 1236 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.913549335 -388.915490752 -388.915490752 Force two-norm initial, final = 0.470061 1.40505e-11 Force max component initial, final = 0.347449 9.99049e-12 Final line search alpha, max atom move = 1 9.99049e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81814 | 0.81814 | 0.81814 | 0.0 | 81.56 Neigh | 0.056669 | 0.056669 | 0.056669 | 0.0 | 5.65 Comm | 0.034171 | 0.034171 | 0.034171 | 0.0 | 3.41 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.11 Other | | 0.09288 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1276686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276686 -388.96815 -388.96815 -192.86078 -222.10592 62.864258 -419.34068 -388.96815 0 1276700 -388.97085 -388.97085 27.936027 10.81473 56.27781 16.715542 -388.97085 0 1276800 -388.97148 -388.97148 -5.9985325 -6.9228491 -3.9420306 -7.1307176 -388.97148 0 1276900 -388.97149 -388.97149 0.34737459 2.7429412 -2.2117813 0.51096391 -388.97149 0 1277000 -388.97149 -388.97149 0.39474416 0.15447891 0.75065428 0.27909928 -388.97149 0 1277100 -388.97149 -388.97149 -0.0017144784 0.0016293499 -0.0067237062 -4.9078973e-05 -388.97149 0 1277200 -388.97149 -388.97149 -0.00097030168 -0.00084683277 -0.00111477 -0.0009493023 -388.97149 0 1277300 -388.97149 -388.97149 -6.7953123e-05 -1.0806041e-05 -8.3479284e-05 -0.00010957404 -388.97149 0 1277400 -388.97149 -388.97149 -9.9249579e-09 -2.0143951e-08 -1.4312194e-09 -8.1997036e-09 -388.97149 0 1277401 -388.97149 -388.97149 6.6195501e-07 1.3658956e-06 5.844059e-07 3.5563564e-08 -388.97149 0 Loop time of 0.574816 on 1 procs for 715 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 = -388.968146282 -388.971488142 -388.971488142 Force two-norm initial, final = 0.599105 1.9565e-09 Force max component initial, final = 0.50606 1.64808e-09 Final line search alpha, max atom move = 1 1.64808e-09 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45591 | 0.45591 | 0.45591 | 0.0 | 79.31 Neigh | 0.047749 | 0.047749 | 0.047749 | 0.0 | 8.31 Comm | 0.019932 | 0.019932 | 0.019932 | 0.0 | 3.47 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.10 Other | | 0.05049 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 108 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277401 -389.03464 -389.03464 -188.29174 -139.42911 49.731795 -475.17792 -389.03464 0 1277500 -389.03871 -389.03871 -2.7628162 -3.3713111 -4.2569424 -0.66019512 -389.03871 0 1277600 -389.03873 -389.03873 0.33657745 0.65006602 0.016136807 0.34352953 -389.03873 0 1277700 -389.03873 -389.03873 0.019845442 -0.029523092 0.090784992 -0.0017255727 -389.03873 0 1277800 -389.03873 -389.03873 0.042867791 0.044857939 0.043988505 0.03975693 -389.03873 0 1277900 -389.03873 -389.03873 0.00013923099 6.6525155e-05 0.00010696372 0.0002442041 -389.03873 0 1278000 -389.03873 -389.03873 2.0688395e-06 1.4567415e-06 2.2635209e-06 2.4862559e-06 -389.03873 0 1278036 -389.03873 -389.03873 3.7644415e-06 5.9968566e-06 3.4443458e-06 1.8521223e-06 -389.03873 0 Loop time of 0.519615 on 1 procs for 635 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.034639448 -389.038731313 -389.038731313 Force two-norm initial, final = 0.627273 9.0775e-09 Force max component initial, final = 0.573212 7.23208e-09 Final line search alpha, max atom move = 1 7.23208e-09 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42972 | 0.42972 | 0.42972 | 0.0 | 82.70 Neigh | 0.022699 | 0.022699 | 0.022699 | 0.0 | 4.37 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00061035 | 0.00061035 | 0.00061035 | 0.0 | 0.12 Other | | 0.04921 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 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 : 1278036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278036 -389.1106 -389.1106 -176.9738 -63.766118 38.611463 -505.76675 -389.1106 0 1278100 -389.11491 -389.11491 13.030554 25.637653 0.37554291 13.078466 -389.11491 0 1278200 -389.11502 -389.11502 0.010743358 -0.59868645 0.54206196 0.088854567 -389.11502 0 1278300 -389.11502 -389.11502 0.095491424 0.50520104 0.19233201 -0.41105878 -389.11502 0 1278400 -389.11502 -389.11502 -0.052867372 -0.078097094 0.0055008738 -0.086005897 -389.11502 0 1278500 -389.11502 -389.11502 0.0056521372 0.0057820754 0.0055508494 0.0056234868 -389.11502 0 1278600 -389.11502 -389.11502 -3.5670021e-06 4.9137703e-05 -8.7927459e-05 2.8088749e-05 -389.11502 0 1278700 -389.11502 -389.11502 -3.4584184e-07 1.9796005e-06 -1.5072274e-06 -1.5098986e-06 -389.11502 0 1278800 -389.11502 -389.11502 2.5132769e-09 -8.0457154e-08 -1.3135008e-07 2.1934707e-07 -389.11502 0 1278870 -389.11502 -389.11502 2.0515835e-09 1.8043815e-09 1.7576129e-09 2.5927562e-09 -389.11502 0 Loop time of 0.661068 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110599901 -389.115022062 -389.115022062 Force two-norm initial, final = 0.647152 4.9331e-12 Force max component initial, final = 0.609883 3.12729e-12 Final line search alpha, max atom move = 1 3.12729e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54729 | 0.54729 | 0.54729 | 0.0 | 82.79 Neigh | 0.029034 | 0.029034 | 0.029034 | 0.0 | 4.39 Comm | 0.021986 | 0.021986 | 0.021986 | 0.0 | 3.33 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.12 Other | | 0.06179 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278870 -389.18947 -389.18947 -139.46709 22.879344 41.529634 -482.81024 -389.18947 0 1278900 -389.1928 -389.1928 -0.10140595 48.761185 -18.180472 -30.884931 -389.1928 0 1279000 -389.19304 -389.19304 -0.62877719 -0.76771472 1.6850547 -2.8036716 -389.19304 0 1279100 -389.19304 -389.19304 -0.092636297 -0.069291623 -0.18246154 -0.026155727 -389.19304 0 1279200 -389.19304 -389.19304 -0.11916356 -0.20210425 -0.039363295 -0.11602312 -389.19304 0 1279300 -389.19304 -389.19304 -0.00054910663 -0.00077901382 -0.00073301122 -0.00013529485 -389.19304 0 1279400 -389.19304 -389.19304 -3.0697527e-05 -3.0458434e-05 -3.1827081e-05 -2.9807066e-05 -389.19304 0 1279500 -389.19304 -389.19304 4.1249086e-08 -7.6921968e-07 1.2414348e-06 -3.4846785e-07 -389.19304 0 1279600 -389.19304 -389.19304 -1.6179467e-08 3.3666558e-08 -2.3303718e-08 -5.8901241e-08 -389.19304 0 1279650 -389.19304 -389.19304 6.5134782e-09 9.0133187e-09 2.263471e-09 8.2636449e-09 -389.19304 0 Loop time of 0.663607 on 1 procs for 780 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 = -389.189471027 -389.193039257 -389.193039257 Force two-norm initial, final = 0.612087 1.52353e-11 Force max component initial, final = 0.582017 1.08611e-11 Final line search alpha, max atom move = 1 1.08611e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54661 | 0.54661 | 0.54661 | 0.0 | 82.37 Neigh | 0.031059 | 0.031059 | 0.031059 | 0.0 | 4.68 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 3.21 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.11 Other | | 0.06371 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279650 -389.26122 -389.26122 -120.99836 61.098821 35.4087 -459.5026 -389.26122 0 1279700 -389.26391 -389.26391 -18.203168 -17.135237 -19.567476 -17.906791 -389.26391 0 1279800 -389.26398 -389.26398 1.2373989 -0.81509713 2.2362042 2.2910896 -389.26398 0 1279900 -389.26398 -389.26398 -0.91444514 -0.3656439 -1.8542602 -0.52343128 -389.26398 0 1280000 -389.26398 -389.26398 -0.75894316 -1.1208512 -0.22940989 -0.9265684 -389.26398 0 1280100 -389.26398 -389.26398 0.00012091304 0.00078112464 0.00042518222 -0.00084356774 -389.26398 0 1280200 -389.26398 -389.26398 7.8876929e-05 8.5175897e-05 8.4773848e-05 6.6681043e-05 -389.26398 0 1280300 -389.26398 -389.26398 2.4307582e-06 1.7583544e-06 1.392771e-06 4.1411493e-06 -389.26398 0 1280305 -389.26398 -389.26398 -9.4460455e-07 2.7071795e-08 -9.5807242e-07 -1.902813e-06 -389.26398 0 Loop time of 0.558121 on 1 procs for 655 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 = -389.261224659 -389.263984961 -389.263984961 Force two-norm initial, final = 0.580823 2.63396e-09 Force max component initial, final = 0.5538 2.29419e-09 Final line search alpha, max atom move = 1 2.29419e-09 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44487 | 0.44487 | 0.44487 | 0.0 | 79.71 Neigh | 0.043644 | 0.043644 | 0.043644 | 0.0 | 7.82 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 3.29 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.11 Other | | 0.05048 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 96 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280305 -389.31938 -389.31938 -114.89683 67.110416 8.7151193 -420.51603 -389.31938 0 1280400 -389.32133 -389.32133 -2.7587239 -5.1093665 -0.38956259 -2.7772426 -389.32133 0 1280500 -389.32134 -389.32134 -1.3855097 -1.3425936 -1.2381524 -1.575783 -389.32134 0 1280600 -389.32134 -389.32134 -2.2532226 -2.8207673 -2.2028127 -1.7360879 -389.32134 0 1280700 -389.32134 -389.32134 0.91907214 0.80840616 0.83902216 1.1097881 -389.32134 0 1280800 -389.32134 -389.32134 0.1222054 0.35257083 0.32893056 -0.31488519 -389.32134 0 1280900 -389.32134 -389.32134 0.031564365 0.066538563 0.058390328 -0.030235797 -389.32134 0 1281000 -389.32134 -389.32134 0.073229625 0.11544322 0.10849809 -0.0042524329 -389.32134 0 1281100 -389.32134 -389.32134 0.00085240817 -0.0041711811 0.0039305053 0.0027979003 -389.32134 0 1281200 -389.32134 -389.32134 0.00027585283 0.00040846521 0.00028542817 0.0001336651 -389.32134 0 1281300 -389.32134 -389.32134 4.5613654e-07 4.8804567e-07 7.6203266e-07 1.1833129e-07 -389.32134 0 1281400 -389.32134 -389.32134 1.3927115e-09 1.8919836e-09 -2.1596547e-09 4.4458056e-09 -389.32134 0 1281430 -389.32134 -389.32134 4.9238326e-08 1.2723155e-07 -3.3927877e-08 5.441131e-08 -389.32134 0 Loop time of 0.886911 on 1 procs for 1125 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.319376748 -389.321342768 -389.321342768 Force two-norm initial, final = 0.526997 1.72741e-10 Force max component initial, final = 0.506722 1.53248e-10 Final line search alpha, max atom move = 1 1.53248e-10 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75057 | 0.75057 | 0.75057 | 0.0 | 84.63 Neigh | 0.022709 | 0.022709 | 0.022709 | 0.0 | 2.56 Comm | 0.027563 | 0.027563 | 0.027563 | 0.0 | 3.11 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.03 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.12 Other | | 0.08483 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281430 -389.35953 -389.35953 -122.24633 16.501359 -22.769549 -360.47081 -389.35953 0 1281500 -389.36071 -389.36071 8.9371907 12.358533 14.442095 0.010944231 -389.36071 0 1281600 -389.36077 -389.36077 -0.00078639426 0.40018883 1.3778355 -1.7803836 -389.36077 0 1281700 -389.36077 -389.36077 0.091847455 0.027289866 1.6719833 -1.4237308 -389.36077 0 1281800 -389.36077 -389.36077 -0.090415264 -0.17867715 -0.14176174 0.049193094 -389.36077 0 1281900 -389.36077 -389.36077 -1.6281974e-06 -0.0002187915 7.8236882e-06 0.00020608322 -389.36077 0 1282000 -389.36077 -389.36077 3.1842315e-05 3.1886609e-06 3.5133746e-05 5.7204537e-05 -389.36077 0 1282100 -389.36077 -389.36077 -2.0399965e-07 -1.3355573e-07 -1.6469146e-07 -3.1375175e-07 -389.36077 0 1282200 -389.36077 -389.36077 5.7590194e-08 8.5535922e-08 9.8472217e-08 -1.1237556e-08 -389.36077 0 1282261 -389.36077 -389.36077 8.0827683e-09 1.0159417e-08 3.8205044e-09 1.0268383e-08 -389.36077 0 Loop time of 0.669941 on 1 procs for 831 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 = -389.359526504 -389.360768554 -389.360768554 Force two-norm initial, final = 0.443721 1.85289e-11 Force max component initial, final = 0.434294 1.23747e-11 Final line search alpha, max atom move = 1 1.23747e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54076 | 0.54076 | 0.54076 | 0.0 | 80.72 Neigh | 0.045707 | 0.045707 | 0.045707 | 0.0 | 6.82 Comm | 0.022045 | 0.022045 | 0.022045 | 0.0 | 3.29 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.10 Other | | 0.0606 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282261 -389.37989 -389.37989 -121.4831 -34.89445 -54.63884 -274.91601 -389.37989 0 1282300 -389.38039 -389.38039 -19.001871 -26.401069 -44.808479 14.203937 -389.38039 0 1282400 -389.38047 -389.38047 1.1540802 0.65535183 0.51750364 2.2893853 -389.38047 0 1282500 -389.38047 -389.38047 -0.31878917 -0.48584118 -0.52308211 0.052555773 -389.38047 0 1282600 -389.38047 -389.38047 -0.11485409 0.095199097 0.1022168 -0.54197817 -389.38047 0 1282700 -389.38047 -389.38047 0.031870387 0.046278084 0.030190715 0.01914236 -389.38047 0 1282800 -389.38047 -389.38047 -0.00076730845 -0.00066318057 -0.00066080172 -0.00097794304 -389.38047 0 1282858 -389.38047 -389.38047 -2.8799334e-06 -9.6641363e-06 -5.052998e-06 6.0773341e-06 -389.38047 0 Loop time of 0.521464 on 1 procs for 597 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379894098 -389.380472268 -389.380472268 Force two-norm initial, final = 0.34351 2.98869e-08 Force max component initial, final = 0.331158 1.16379e-08 Final line search alpha, max atom move = 1 1.16379e-08 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39671 | 0.39671 | 0.39671 | 0.0 | 76.08 Neigh | 0.060696 | 0.060696 | 0.060696 | 0.0 | 11.64 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 3.53 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.02 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.10 Other | | 0.04504 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 146 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282858 -389.37906 -389.37906 -97.086218 -74.59083 -75.869392 -140.79843 -389.37906 0 1282900 -389.37915 -389.37915 2.1136754 4.7821583 0.87632506 0.68254279 -389.37915 0 1283000 -389.37915 -389.37915 0.76943399 2.1226688 -0.86366404 1.0492972 -389.37915 0 1283100 -389.37915 -389.37915 1.8537804 2.1345926 2.3876954 1.0390531 -389.37915 0 1283200 -389.37915 -389.37915 0.80451969 0.79069927 -0.33523201 1.9580918 -389.37915 0 1283300 -389.37916 -389.37916 -0.050622346 -0.50244407 0.53436868 -0.18379165 -389.37916 0 1283400 -389.37916 -389.37916 -0.02293789 0.20291451 -0.30202331 0.030295127 -389.37916 0 1283500 -389.37916 -389.37916 0.019050692 -0.057112907 0.10574131 0.0085236756 -389.37916 0 1283600 -389.37916 -389.37916 0.0038667823 0.0042893014 0.0050478963 0.0022631493 -389.37916 0 1283700 -389.37916 -389.37916 -4.3457533e-06 2.0806814e-06 -7.0304015e-06 -8.0875397e-06 -389.37916 0 1283708 -389.37916 -389.37916 -1.3467891e-06 -1.6137456e-06 -1.4152418e-06 -1.01138e-06 -389.37916 0 Loop time of 0.695314 on 1 procs for 850 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379056058 -389.379155797 -389.379155797 Force two-norm initial, final = 0.213502 3.20867e-09 Force max component initial, final = 0.169572 1.94329e-09 Final line search alpha, max atom move = 1 1.94329e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59454 | 0.59454 | 0.59454 | 0.0 | 85.51 Neigh | 0.0096939 | 0.0096939 | 0.0096939 | 0.0 | 1.39 Comm | 0.021523 | 0.021523 | 0.021523 | 0.0 | 3.10 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.12 Other | | 0.06854 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283708 -389.35467 -389.35467 -53.079514 -116.40011 -85.668114 42.829679 -389.35467 0 1283800 -389.35497 -389.35497 -1.3337246 -0.64045609 -1.5034392 -1.8572785 -389.35497 0 1283900 -389.35497 -389.35497 -0.052361926 -0.20545509 -0.19395624 0.24232555 -389.35497 0 1284000 -389.35497 -389.35497 -0.040351947 0.044151455 -0.13202477 -0.03318253 -389.35497 0 1284100 -389.35497 -389.35497 -0.003934685 -0.00098266762 0.0017168506 -0.012538238 -389.35497 0 1284200 -389.35497 -389.35497 -8.1299602e-08 -1.6461441e-07 -1.3817431e-07 5.8889911e-08 -389.35497 0 1284212 -389.35497 -389.35497 -4.5421791e-07 -6.4986468e-06 -6.491748e-06 1.1627741e-05 -389.35497 0 Loop time of 0.394974 on 1 procs for 504 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 = -389.35466652 -389.354972317 -389.354972317 Force two-norm initial, final = 0.19417 1.91448e-08 Force max component initial, final = 0.14017 1.39997e-08 Final line search alpha, max atom move = 1 1.39997e-08 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33807 | 0.33807 | 0.33807 | 0.0 | 85.59 Neigh | 0.0057364 | 0.0057364 | 0.0057364 | 0.0 | 1.45 Comm | 0.012122 | 0.012122 | 0.012122 | 0.0 | 3.07 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.03849 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284212 -389.30835 -389.30835 -4.9938507 -123.02761 -83.271047 191.31711 -389.30835 0 1284300 -389.3094 -389.3094 -0.66191444 -0.22043719 -0.72708531 -1.0382208 -389.3094 0 1284400 -389.3094 -389.3094 0.53378925 0.52381079 0.30164692 0.77591003 -389.3094 0 1284500 -389.3094 -389.3094 -0.065278663 -0.1676246 0.024410294 -0.052621687 -389.3094 0 1284600 -389.3094 -389.3094 -0.0078015178 -0.0062548315 -0.0034776774 -0.013672045 -389.3094 0 1284697 -389.3094 -389.3094 1.6390369e-05 1.7463608e-05 1.6526052e-05 1.5181447e-05 -389.3094 0 Loop time of 0.387412 on 1 procs for 485 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 = -389.308348071 -389.309398469 -389.309398469 Force two-norm initial, final = 0.315505 3.98518e-08 Force max component initial, final = 0.230371 2.10326e-08 Final line search alpha, max atom move = 1 2.10326e-08 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32606 | 0.32606 | 0.32606 | 0.0 | 84.16 Neigh | 0.011861 | 0.011861 | 0.011861 | 0.0 | 3.06 Comm | 0.012135 | 0.012135 | 0.012135 | 0.0 | 3.13 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.12 Other | | 0.03682 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1284697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284697 -389.24568 -389.24568 46.116786 -87.080851 -61.439851 286.87106 -389.24568 0 1284700 -389.24648 -389.24648 145.08178 -53.358344 -87.776705 576.3804 -389.24648 0 1284800 -389.24763 -389.24763 0.52831892 -0.33486296 -0.54105971 2.4608794 -389.24763 0 1284900 -389.24763 -389.24763 -0.39237903 -0.35843641 -0.58271245 -0.23598823 -389.24763 0 1285000 -389.24763 -389.24763 0.036787383 0.045582669 -0.064684405 0.12946388 -389.24763 0 1285100 -389.24763 -389.24763 0.0035264739 0.0028735023 0.0061004303 0.0016054891 -389.24763 0 1285200 -389.24763 -389.24763 9.5208792e-05 -7.9782693e-05 -7.513329e-05 0.00044054236 -389.24763 0 1285300 -389.24763 -389.24763 7.0656112e-06 2.6356125e-05 -6.6256179e-06 1.4663265e-06 -389.24763 0 1285400 -389.24763 -389.24763 1.8529558e-08 2.6801556e-06 -4.9333359e-07 -2.1312334e-06 -389.24763 0 1285500 -389.24763 -389.24763 -8.8325962e-10 1.053891e-09 -9.0509863e-09 5.3473163e-09 -389.24763 0 1285543 -389.24763 -389.24763 3.6053357e-09 2.8129098e-09 5.2367396e-09 2.7663577e-09 -389.24763 0 Loop time of 0.671215 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.245676301 -389.247628345 -389.247628345 Force two-norm initial, final = 0.403437 8.33721e-12 Force max component initial, final = 0.34543 6.30659e-12 Final line search alpha, max atom move = 1 6.30659e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56266 | 0.56266 | 0.56266 | 0.0 | 83.83 Neigh | 0.023172 | 0.023172 | 0.023172 | 0.0 | 3.45 Comm | 0.021136 | 0.021136 | 0.021136 | 0.0 | 3.15 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.11 Other | | 0.06335 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285543 -389.17385 -389.17385 70.931246 -64.709524 -44.965448 322.46871 -389.17385 0 1285600 -389.17637 -389.17637 -10.030469 -1.8129256 -19.517308 -8.7611735 -389.17637 0 1285700 -389.17638 -389.17638 -0.51986726 -1.5047881 1.1938406 -1.2486543 -389.17638 0 1285800 -389.17638 -389.17638 -0.097930171 0.095245906 0.96418575 -1.3532222 -389.17638 0 1285900 -389.17638 -389.17638 0.42208691 0.43693793 0.46298085 0.36634194 -389.17638 0 1286000 -389.17639 -389.17639 0.005442192 -0.024143601 0.030001547 0.01046863 -389.17639 0 1286037 -389.17639 -389.17639 -0.021318883 -0.021756918 -0.01741369 -0.024786043 -389.17639 0 Loop time of 0.401541 on 1 procs for 494 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.173850033 -389.176385056 -389.176385056 Force two-norm initial, final = 0.442503 4.80094e-05 Force max component initial, final = 0.388319 2.98411e-05 Final line search alpha, max atom move = 1 2.98411e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33318 | 0.33318 | 0.33318 | 0.0 | 82.98 Neigh | 0.017307 | 0.017307 | 0.017307 | 0.0 | 4.31 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 3.20 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.11 Other | | 0.03766 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286037 -389.09945 -389.09945 98.586461 -4.475639 -58.851367 359.08639 -389.09945 0 1286100 -389.10231 -389.10231 -15.923354 -18.680344 -17.138731 -11.950987 -389.10231 0 1286200 -389.10235 -389.10235 -7.2994099 -6.9350585 -6.9555146 -8.0076566 -389.10235 0 1286300 -389.10235 -389.10235 1.551128 2.2768603 2.2239334 0.15259033 -389.10235 0 1286400 -389.10235 -389.10235 -0.035128011 -0.24216343 -0.45833624 0.59511564 -389.10235 0 1286500 -389.10235 -389.10235 0.03290512 0.041906903 0.013956656 0.042851801 -389.10235 0 1286600 -389.10235 -389.10235 3.2257982e-05 3.601073e-05 1.6477968e-05 4.4285248e-05 -389.10235 0 1286700 -389.10235 -389.10235 1.8015458e-05 1.5647569e-05 2.1697659e-05 1.6701147e-05 -389.10235 0 1286800 -389.10235 -389.10235 -7.5778435e-07 -9.0049249e-07 -5.8954555e-07 -7.83315e-07 -389.10235 0 1286900 -389.10235 -389.10235 9.736801e-09 9.9824853e-09 1.0558696e-08 8.6692212e-09 -389.10235 0 1286905 -389.10235 -389.10235 -7.4258223e-09 -7.0372083e-09 -6.79587e-09 -8.4443885e-09 -389.10235 0 Loop time of 0.70927 on 1 procs for 868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099450945 -389.102351514 -389.102351514 Force two-norm initial, final = 0.481091 1.75656e-11 Force max component initial, final = 0.432459 1.01679e-11 Final line search alpha, max atom move = 1 1.01679e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5782 | 0.5782 | 0.5782 | 0.0 | 81.52 Neigh | 0.042401 | 0.042401 | 0.042401 | 0.0 | 5.98 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 3.25 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.11 Other | | 0.06467 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 102 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286905 -389.02966 -389.02966 153.28569 106.66497 -70.251687 423.44378 -389.02966 0 1287000 -389.03284 -389.03284 -0.040064753 -1.88799 1.4067314 0.36106436 -389.03284 0 1287100 -389.03284 -389.03284 0.4278746 0.50683578 0.308914 0.46787402 -389.03284 0 1287200 -389.03284 -389.03284 0.18124012 0.1164434 0.24245998 0.18481698 -389.03284 0 1287300 -389.03284 -389.03284 0.044054726 0.080535663 0.039320926 0.012307587 -389.03284 0 1287400 -389.03284 -389.03284 0.0006240569 0.0006294222 0.00070575275 0.00053699576 -389.03284 0 1287500 -389.03284 -389.03284 2.1418493e-05 1.0532087e-05 5.4772567e-05 -1.0491751e-06 -389.03284 0 1287600 -389.03284 -389.03284 4.4977527e-07 3.1812079e-07 6.0382124e-07 4.2738378e-07 -389.03284 0 1287700 -389.03284 -389.03284 8.8457094e-10 9.4839871e-09 -6.5310936e-09 -2.9918068e-10 -389.03284 0 1287732 -389.03284 -389.03284 5.0638212e-09 7.9001614e-09 -4.6178622e-09 1.1909164e-08 -389.03284 0 Loop time of 0.670012 on 1 procs for 827 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 = -389.029663697 -389.032842037 -389.032842037 Force two-norm initial, final = 0.566937 1.87684e-11 Force max component initial, final = 0.510051 1.43428e-11 Final line search alpha, max atom move = 1 1.43428e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55827 | 0.55827 | 0.55827 | 0.0 | 83.32 Neigh | 0.026927 | 0.026927 | 0.026927 | 0.0 | 4.02 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 3.16 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00073004 | 0.00073004 | 0.00073004 | 0.0 | 0.11 Other | | 0.06275 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1287732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287732 -388.97012 -388.97012 170.28751 184.03311 -83.716317 410.54575 -388.97012 0 1287800 -388.97255 -388.97255 2.8479639 4.2288195 -6.2296119 10.544684 -388.97255 0 1287900 -388.97263 -388.97263 3.5328093 3.2631771 2.6368938 4.6983571 -388.97263 0 1288000 -388.97264 -388.97264 0.19240331 0.012914309 0.53529739 0.028998219 -388.97264 0 1288100 -388.97264 -388.97264 1.5549652 0.82522095 1.989332 1.8503425 -388.97264 0 1288200 -388.97264 -388.97264 0.010111353 0.010423518 0.010165787 0.0097447523 -388.97264 0 1288300 -388.97264 -388.97264 -9.4489984e-05 8.1521625e-05 -0.00069246068 0.00032746911 -388.97264 0 1288400 -388.97264 -388.97264 -0.00093866401 -0.0010456133 -0.00097642829 -0.00079395042 -388.97264 0 1288500 -388.97264 -388.97264 7.4592691e-07 7.4137697e-07 6.3065616e-07 8.6574761e-07 -388.97264 0 1288593 -388.97264 -388.97264 2.2438664e-08 1.1110519e-08 -2.8374496e-08 8.4579968e-08 -388.97264 0 Loop time of 0.683122 on 1 procs for 861 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.970123235 -388.972637204 -388.972637204 Force two-norm initial, final = 0.573657 1.08993e-10 Force max component initial, final = 0.494652 1.01896e-10 Final line search alpha, max atom move = 1 1.01896e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55131 | 0.55131 | 0.55131 | 0.0 | 80.70 Neigh | 0.048353 | 0.048353 | 0.048353 | 0.0 | 7.08 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 3.24 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.11 Other | | 0.06043 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 122 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288593 -388.92172 -388.92172 134.31592 153.53194 -88.484879 337.90071 -388.92172 0 1288600 -388.92258 -388.92258 24.032336 7.5744069 21.771529 42.751073 -388.92258 0 1288700 -388.9232 -388.9232 -0.15749617 -1.1533232 1.5153832 -0.83454853 -388.9232 0 1288800 -388.9232 -388.9232 -0.17948359 -0.23584948 -0.17842202 -0.12417926 -388.9232 0 1288900 -388.9232 -388.9232 -0.2092351 -0.23527643 -0.2013948 -0.19103406 -388.9232 0 1289000 -388.9232 -388.9232 0.013015037 0.06312821 -0.083231895 0.059148796 -388.9232 0 1289100 -388.9232 -388.9232 0.0036499635 0.0053965941 0.0066882455 -0.001134949 -388.9232 0 1289200 -388.9232 -388.9232 -5.2418378e-05 -0.00019698372 5.3721804e-05 -1.3993213e-05 -388.9232 0 1289300 -388.9232 -388.9232 -1.3895144e-06 -1.5885618e-06 -1.2972063e-06 -1.2827751e-06 -388.9232 0 1289400 -388.9232 -388.9232 3.8603495e-08 1.6816579e-07 -1.7610345e-07 1.2374815e-07 -388.9232 0 1289500 -388.9232 -388.9232 -7.1925392e-10 -4.4448346e-09 -2.9499106e-10 2.5820639e-09 -388.9232 0 1289536 -388.9232 -388.9232 3.3396357e-08 3.7479628e-08 2.8917528e-08 3.3791916e-08 -388.9232 0 Loop time of 0.728593 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.921715209 -388.923197788 -388.923197788 Force two-norm initial, final = 0.473098 7.02896e-11 Force max component initial, final = 0.407254 4.51761e-11 Final line search alpha, max atom move = 1 4.51761e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62315 | 0.62315 | 0.62315 | 0.0 | 85.53 Neigh | 0.012675 | 0.012675 | 0.012675 | 0.0 | 1.74 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 3.06 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.12 Other | | 0.06946 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289536 -388.88462 -388.88462 72.612293 39.966559 -72.777596 250.64792 -388.88462 0 1289600 -388.88526 -388.88526 -6.6991678 3.6873165 13.049121 -36.833941 -388.88526 0 1289700 -388.88528 -388.88528 -0.083448063 0.18501176 -0.44694164 0.011585691 -388.88528 0 1289800 -388.88528 -388.88528 -0.31312276 -0.45058101 -0.090237704 -0.39854958 -388.88528 0 1289900 -388.88528 -388.88528 -0.41282873 -0.49197419 -0.48337329 -0.2631387 -388.88528 0 1290000 -388.88528 -388.88528 0.0031665821 -0.00079201376 0.011420699 -0.0011289392 -388.88528 0 1290100 -388.88528 -388.88528 1.2131979e-06 -7.4755353e-05 3.5972219e-05 4.2422727e-05 -388.88528 0 1290200 -388.88528 -388.88528 1.5075469e-08 1.4270047e-07 1.6063499e-08 -1.1353757e-07 -388.88528 0 1290300 -388.88528 -388.88528 -3.5981995e-09 5.5742895e-08 -9.2313098e-08 2.5775605e-08 -388.88528 0 1290327 -388.88528 -388.88528 1.9995707e-09 1.4399761e-09 2.3017784e-09 2.2569576e-09 -388.88528 0 Loop time of 0.644182 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884620416 -388.885281878 -388.885281878 Force two-norm initial, final = 0.324714 1.92393e-11 Force max component initial, final = 0.302173 5.09637e-12 Final line search alpha, max atom move = 1 5.09637e-12 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53988 | 0.53988 | 0.53988 | 0.0 | 83.81 Neigh | 0.021756 | 0.021756 | 0.021756 | 0.0 | 3.38 Comm | 0.020475 | 0.020475 | 0.020475 | 0.0 | 3.18 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.12 Other | | 0.06117 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1290327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290327 -388.86074 -388.86074 38.934887 -47.042736 -46.899469 210.74686 -388.86074 0 1290400 -388.86106 -388.86106 -4.9071191 -2.665163 -5.7254728 -6.3307215 -388.86106 0 1290500 -388.86107 -388.86107 -1.3215587 -1.1466467 -1.1880884 -1.629941 -388.86107 0 1290600 -388.86107 -388.86107 -1.1103854 -1.2679241 -0.56515488 -1.4980771 -388.86107 0 1290700 -388.86107 -388.86107 0.0010348278 0.032475652 -0.03941898 0.010047811 -388.86107 0 1290800 -388.86107 -388.86107 1.4441956e-05 9.4875183e-05 -0.00015753784 0.00010598853 -388.86107 0 1290875 -388.86107 -388.86107 3.9620605e-05 4.1386901e-05 3.7333633e-05 4.0141281e-05 -388.86107 0 Loop time of 0.46331 on 1 procs for 548 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.860739662 -388.861070944 -388.861070944 Force two-norm initial, final = 0.268291 9.32609e-08 Force max component initial, final = 0.254113 4.99126e-08 Final line search alpha, max atom move = 1 4.99126e-08 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38043 | 0.38043 | 0.38043 | 0.0 | 82.11 Neigh | 0.023669 | 0.023669 | 0.023669 | 0.0 | 5.11 Comm | 0.014808 | 0.014808 | 0.014808 | 0.0 | 3.20 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.12 Other | | 0.04376 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1290875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290875 -388.85245 -388.85245 85.307176 17.655483 -5.715985 243.98203 -388.85245 0 1290900 -388.85275 -388.85275 -4.5049902 37.460488 -24.17054 -26.804919 -388.85275 0 1291000 -388.85282 -388.85282 -0.55041846 -0.62531672 -0.41493409 -0.61100455 -388.85282 0 1291100 -388.85282 -388.85282 -0.42356075 -0.78467435 -0.33232368 -0.15368421 -388.85282 0 1291200 -388.85282 -388.85282 -0.010625225 -0.0053795423 -0.019046941 -0.0074491921 -388.85282 0 1291300 -388.85282 -388.85282 -0.00016685436 -0.0039046658 0.029125595 -0.025721493 -388.85282 0 1291400 -388.85282 -388.85282 -2.8712743e-06 -0.0001970718 7.3246223e-05 0.00011521176 -388.85282 0 1291500 -388.85282 -388.85282 -6.9781451e-07 -4.03728e-07 -3.3929824e-08 -1.6557857e-06 -388.85282 0 1291600 -388.85282 -388.85282 -2.2800246e-08 4.2684384e-09 -1.5590185e-08 -5.7078992e-08 -388.85282 0 1291690 -388.85282 -388.85282 1.9716955e-09 4.0841843e-09 2.6425831e-09 -8.1168102e-10 -388.85282 0 Loop time of 0.645476 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.85244577 -388.852815853 -388.852815853 Force two-norm initial, final = 0.296521 6.52392e-12 Force max component initial, final = 0.294218 4.9261e-12 Final line search alpha, max atom move = 1 4.9261e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54442 | 0.54442 | 0.54442 | 0.0 | 84.34 Neigh | 0.014068 | 0.014068 | 0.014068 | 0.0 | 2.18 Comm | 0.020801 | 0.020801 | 0.020801 | 0.0 | 3.22 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.12 Other | | 0.06528 | | | 10.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 34 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 : 1291690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291690 -388.86035 -388.86035 165.6546 157.93572 42.079251 296.94883 -388.86035 0 1291700 -388.86072 -388.86072 -11.986688 -4.8119335 -8.3784228 -22.769708 -388.86072 0 1291800 -388.86092 -388.86092 1.4096705 1.8458513 2.0266028 0.35655729 -388.86092 0 1291900 -388.86092 -388.86092 0.28981384 0.4413676 0.34539948 0.082674424 -388.86092 0 1292000 -388.86092 -388.86092 0.058619267 0.053742592 0.13046241 -0.0083471948 -388.86092 0 1292100 -388.86092 -388.86092 -0.00079667451 -0.0025673698 -7.0075104e-05 0.00024742136 -388.86092 0 1292200 -388.86092 -388.86092 -0.00012040665 -0.00072686511 0.00035676288 8.8822844e-06 -388.86092 0 1292300 -388.86092 -388.86092 -2.7058668e-07 -5.9144695e-07 -1.3084732e-06 1.0881601e-06 -388.86092 0 1292400 -388.86092 -388.86092 4.6392641e-09 -2.0515997e-07 2.3960527e-08 1.9511724e-07 -388.86092 0 1292433 -388.86092 -388.86092 -2.1673116e-09 1.0879452e-07 -7.4095445e-08 -4.1201014e-08 -388.86092 0 Loop time of 0.570715 on 1 procs for 743 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 = -388.860351438 -388.860917999 -388.860917999 Force two-norm initial, final = 0.410491 1.71134e-10 Force max component initial, final = 0.358149 1.3124e-10 Final line search alpha, max atom move = 1 1.3124e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47686 | 0.47686 | 0.47686 | 0.0 | 83.56 Neigh | 0.019989 | 0.019989 | 0.019989 | 0.0 | 3.50 Comm | 0.019179 | 0.019179 | 0.019179 | 0.0 | 3.36 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.03 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.12 Other | | 0.05385 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 48 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292433 -388.88379 -388.88379 134.06431 120.44396 70.813774 210.93518 -388.88379 0 1292500 -388.884 -388.884 0.63471357 -0.90539805 0.49138656 2.3181522 -388.884 0 1292600 -388.88402 -388.88402 -1.0196583 -0.93986068 -1.8239005 -0.29521375 -388.88402 0 1292700 -388.88403 -388.88403 -1.5784655 -2.3433181 -1.9600514 -0.43202709 -388.88403 0 1292800 -388.88403 -388.88403 -4.7197182 -2.6736261 -3.3059634 -8.1795651 -388.88403 0 1292900 -388.88403 -388.88403 -0.0085460996 -0.022504457 0.0067892353 -0.0099230774 -388.88403 0 1293000 -388.88403 -388.88403 -0.00013050006 -0.0001858588 -9.0143999e-05 -0.00011549739 -388.88403 0 1293100 -388.88403 -388.88403 2.5945242e-06 2.8225067e-06 2.1901703e-06 2.7708956e-06 -388.88403 0 1293200 -388.88403 -388.88403 -1.0294361e-07 -1.1218277e-07 -9.5564628e-08 -1.0108342e-07 -388.88403 0 1293253 -388.88403 -388.88403 1.0901476e-08 1.2831917e-08 1.0864385e-08 9.0081263e-09 -388.88403 0 Loop time of 0.648037 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.883794452 -388.884031925 -388.884031925 Force two-norm initial, final = 0.306259 2.52522e-11 Force max component initial, final = 0.25448 1.54833e-11 Final line search alpha, max atom move = 1 1.54833e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53514 | 0.53514 | 0.53514 | 0.0 | 82.58 Neigh | 0.030111 | 0.030111 | 0.030111 | 0.0 | 4.65 Comm | 0.021947 | 0.021947 | 0.021947 | 0.0 | 3.39 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.12 Other | | 0.05991 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 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 : 1293253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293253 -388.91749 -388.91749 36.214322 -39.307577 87.914893 60.03565 -388.91749 0 1293300 -388.91765 -388.91765 0.45296176 -0.02120336 0.70011842 0.67997023 -388.91765 0 1293400 -388.91765 -388.91765 -0.017670284 0.17611749 -0.1268365 -0.10229184 -388.91765 0 1293500 -388.91765 -388.91765 0.00025633448 0.00030854661 0.00045863881 1.8180263e-06 -388.91765 0 1293584 -388.91765 -388.91765 2.3091544e-07 2.5695522e-05 -1.4870461e-05 -1.0132315e-05 -388.91765 0 Loop time of 0.246169 on 1 procs for 331 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 = -388.917490847 -388.917652224 -388.917652224 Force two-norm initial, final = 0.145333 4.3084e-08 Force max component initial, final = 0.106086 3.10113e-08 Final line search alpha, max atom move = 1 3.10113e-08 Iterations, force evaluations = 331 662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2104 | 0.2104 | 0.2104 | 0.0 | 85.47 Neigh | 0.0037069 | 0.0037069 | 0.0037069 | 0.0 | 1.51 Comm | 0.00805 | 0.00805 | 0.00805 | 0.0 | 3.27 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.12 Other | | 0.02365 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1293584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293584 -388.95815 -388.95815 -57.232165 -166.23189 99.465666 -104.93027 -388.95815 0 1293600 -388.9588 -388.9588 56.692254 64.24488 49.316639 56.515243 -388.9588 0 1293700 -388.95886 -388.95886 -0.15349095 -0.70653656 0.30577925 -0.059715545 -388.95886 0 1293800 -388.95886 -388.95886 -0.095807551 -0.084449613 -0.1131406 -0.089832446 -388.95886 0 1293900 -388.95886 -388.95886 -0.00077897036 -0.00082552774 -0.00069988501 -0.00081149834 -388.95886 0 1294000 -388.95886 -388.95886 -2.7999646e-08 -4.8627825e-07 2.1439465e-07 1.8788466e-07 -388.95886 0 1294100 -388.95886 -388.95886 -4.0927367e-09 -4.1173083e-09 -6.6863263e-09 -1.4745755e-09 -388.95886 0 1294109 -388.95886 -388.95886 6.1618882e-09 3.558443e-09 4.6417437e-09 1.0285478e-08 -388.95886 0 Loop time of 0.419905 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.958147062 -388.958863751 -388.958863751 Force two-norm initial, final = 0.28004 1.52031e-11 Force max component initial, final = 0.200596 1.24115e-11 Final line search alpha, max atom move = 1 1.24115e-11 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35794 | 0.35794 | 0.35794 | 0.0 | 85.24 Neigh | 0.0062788 | 0.0062788 | 0.0062788 | 0.0 | 1.50 Comm | 0.013651 | 0.013651 | 0.013651 | 0.0 | 3.25 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.12 Other | | 0.0414 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1294109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294109 -389.00581 -389.00581 -121.05586 -206.19404 95.514314 -252.48785 -389.00581 0 1294200 -389.00756 -389.00756 -0.71263426 -1.1404892 -1.2941653 0.29675168 -389.00756 0 1294300 -389.00758 -389.00758 -1.1539558 -1.7999073 -0.0087228279 -1.6532373 -389.00758 0 1294400 -389.00758 -389.00758 -0.90174112 -1.7009433 -0.47569218 -0.52858787 -389.00758 0 1294500 -389.00758 -389.00758 -0.052359049 -0.044750459 -0.046235033 -0.066091654 -389.00758 0 1294600 -389.00758 -389.00758 -2.7038603e-05 -0.00043175702 0.00037539501 -2.4753807e-05 -389.00758 0 1294700 -389.00758 -389.00758 -1.384771e-05 -1.3993118e-05 -1.532029e-05 -1.2229723e-05 -389.00758 0 1294732 -389.00758 -389.00758 -1.1691008e-06 6.3871816e-06 7.7460608e-06 -1.7640545e-05 -389.00758 0 Loop time of 0.511898 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 = -389.005810322 -389.007583252 -389.007583252 Force two-norm initial, final = 0.429176 2.48091e-08 Force max component initial, final = 0.304641 2.1285e-08 Final line search alpha, max atom move = 1 2.1285e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42539 | 0.42539 | 0.42539 | 0.0 | 83.10 Neigh | 0.018732 | 0.018732 | 0.018732 | 0.0 | 3.66 Comm | 0.017313 | 0.017313 | 0.017313 | 0.0 | 3.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.12 Other | | 0.04972 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294732 -389.06186 -389.06186 -134.24429 -159.14561 87.721181 -331.30845 -389.06186 0 1294800 -389.06436 -389.06436 -34.449938 -38.990056 -47.28377 -17.075988 -389.06436 0 1294900 -389.06444 -389.06444 1.3506097 -2.5426436 -1.8350186 8.4294911 -389.06444 0 1295000 -389.06445 -389.06445 -1.5420784 -0.33889121 -0.62584548 -3.6614985 -389.06445 0 1295100 -389.06445 -389.06445 -0.025386635 -0.20070746 -0.2359592 0.36050676 -389.06445 0 1295200 -389.06445 -389.06445 -0.10668198 -0.11921564 -0.11261348 -0.088216838 -389.06445 0 1295300 -389.06445 -389.06445 -0.073294398 -0.078007107 -0.015265748 -0.12661034 -389.06445 0 1295342 -389.06445 -389.06445 -0.024067102 -0.021071577 -0.019765543 -0.031364187 -389.06445 0 Loop time of 0.59475 on 1 procs for 610 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 = -389.061861209 -389.064452448 -389.064452448 Force two-norm initial, final = 0.480663 7.65406e-05 Force max component initial, final = 0.399641 3.78374e-05 Final line search alpha, max atom move = 1 3.78374e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41839 | 0.41839 | 0.41839 | 0.0 | 70.35 Neigh | 0.10323 | 0.10323 | 0.10323 | 0.0 | 17.36 Comm | 0.022693 | 0.022693 | 0.022693 | 0.0 | 3.82 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.11 Other | | 0.04968 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 242 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 : 1295342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295342 -389.12544 -389.12544 -134.96759 -97.639356 72.290289 -379.55369 -389.12544 0 1295400 -389.1284 -389.1284 -19.168343 -19.292164 -27.525495 -10.687371 -389.1284 0 1295500 -389.12848 -389.12848 -0.60294486 1.4586868 -1.4456502 -1.8218711 -389.12848 0 1295600 -389.12848 -389.12848 -0.00083898321 0.0031692957 0.024981785 -0.03066803 -389.12848 0 1295700 -389.12848 -389.12848 -0.00032998773 -0.00033077369 -0.0003371482 -0.00032204131 -389.12848 0 1295800 -389.12848 -389.12848 4.5454776e-08 -1.5394227e-06 1.5748961e-06 1.0089088e-07 -389.12848 0 1295900 -389.12848 -389.12848 -1.1408426e-09 -2.9501306e-09 1.7975018e-09 -2.269899e-09 -389.12848 0 1295911 -389.12848 -389.12848 2.802105e-09 1.2621535e-08 -3.1252108e-09 -1.0900097e-09 -389.12848 0 Loop time of 0.479408 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.125439332 -389.128477999 -389.128477999 Force two-norm initial, final = 0.508808 1.80959e-11 Force max component initial, final = 0.457713 1.5218e-11 Final line search alpha, max atom move = 1 1.5218e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3812 | 0.3812 | 0.3812 | 0.0 | 79.52 Neigh | 0.037028 | 0.037028 | 0.037028 | 0.0 | 7.72 Comm | 0.016523 | 0.016523 | 0.016523 | 0.0 | 3.45 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.12 Other | | 0.04398 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 96 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295911 -389.19204 -389.19204 -127.47098 -34.849819 49.732448 -397.29557 -389.19204 0 1296000 -389.1949 -389.1949 7.5735447 10.712644 7.0866058 4.9213842 -389.1949 0 1296100 -389.19491 -389.19491 -0.69368717 -0.64085038 0.099740535 -1.5399517 -389.19491 0 1296200 -389.19491 -389.19491 0.089869162 -0.23859963 0.37355417 0.13465294 -389.19491 0 1296300 -389.19491 -389.19491 0.01400644 -0.030085853 -0.00087783937 0.072983012 -389.19491 0 1296400 -389.19491 -389.19491 0.028275802 0.047931899 -2.71019e-06 0.036898215 -389.19491 0 1296500 -389.19491 -389.19491 0.00017405746 0.0012486984 0.0016022717 -0.0023287978 -389.19491 0 1296600 -389.19491 -389.19491 7.2980118e-05 0.00056748552 -0.00020118301 -0.00014736216 -389.19491 0 1296617 -389.19491 -389.19491 -5.2066093e-06 -6.3106613e-06 -3.9409708e-06 -5.3681959e-06 -389.19491 0 Loop time of 0.542051 on 1 procs for 706 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192042737 -389.194906334 -389.194906334 Force two-norm initial, final = 0.510289 7.87692e-08 Force max component initial, final = 0.47899 1.67051e-08 Final line search alpha, max atom move = 1 1.67051e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44723 | 0.44723 | 0.44723 | 0.0 | 82.51 Neigh | 0.022963 | 0.022963 | 0.022963 | 0.0 | 4.24 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 3.31 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.11 Other | | 0.05315 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296617 -389.25513 -389.25513 -117.98975 27.204492 30.539851 -411.7136 -389.25513 0 1296700 -389.2576 -389.2576 0.41203142 2.9230836 -1.379273 -0.3077163 -389.2576 0 1296800 -389.25761 -389.25761 -0.83269158 -1.0630823 -0.4811362 -0.95385621 -389.25761 0 1296900 -389.25761 -389.25761 -0.022152907 -0.019362742 -0.020361996 -0.026733981 -389.25761 0 1297000 -389.25761 -389.25761 3.9444546e-05 -0.0044620201 -0.0029168611 0.0074972148 -389.25761 0 1297054 -389.25761 -389.25761 6.6144267e-05 5.7091303e-05 6.053543e-05 8.0806069e-05 -389.25761 0 Loop time of 0.331543 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255134263 -389.257614988 -389.257614988 Force two-norm initial, final = 0.518587 1.74915e-07 Force max component initial, final = 0.496263 9.74323e-08 Final line search alpha, max atom move = 1 9.74323e-08 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2693 | 0.2693 | 0.2693 | 0.0 | 81.23 Neigh | 0.020608 | 0.020608 | 0.020608 | 0.0 | 6.22 Comm | 0.010963 | 0.010963 | 0.010963 | 0.0 | 3.31 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.11 Other | | 0.03024 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297054 -389.30795 -389.30795 -81.418033 92.068685 31.305318 -367.6281 -389.30795 0 1297100 -389.30943 -389.30943 11.524773 12.448249 11.727494 10.398577 -389.30943 0 1297200 -389.30953 -389.30953 2.8553647 2.7221873 2.3243247 3.5195822 -389.30953 0 1297300 -389.30953 -389.30953 0.42827868 0.38320738 0.55501028 0.34661837 -389.30953 0 1297400 -389.30953 -389.30953 0.032051368 0.1051403 -0.015919568 0.0069333722 -389.30953 0 1297500 -389.30953 -389.30953 4.0366236e-05 -9.8962448e-05 0.00015066621 6.9394951e-05 -389.30953 0 1297600 -389.30953 -389.30953 5.4770524e-07 -1.3511751e-06 2.3724625e-06 6.2182834e-07 -389.30953 0 1297700 -389.30953 -389.30953 -2.8956899e-09 1.4845319e-09 -1.08835e-08 7.1189809e-10 -389.30953 0 1297800 -389.30953 -389.30953 -5.865128e-10 1.3608411e-08 3.2795546e-09 -1.8647504e-08 -389.30953 0 1297900 -389.30953 -389.30953 -2.1520529e-09 -2.3844172e-09 -2.6352737e-09 -1.4364679e-09 -389.30953 0 1297917 -389.30953 -389.30953 -3.5413845e-09 -3.4219498e-09 -3.7210185e-09 -3.4811854e-09 -389.30953 0 Loop time of 0.639917 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.30794924 -389.309526823 -389.309526823 Force two-norm initial, final = 0.469883 7.47943e-12 Force max component initial, final = 0.443038 4.48318e-12 Final line search alpha, max atom move = 1 4.48318e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53561 | 0.53561 | 0.53561 | 0.0 | 83.70 Neigh | 0.021583 | 0.021583 | 0.021583 | 0.0 | 3.37 Comm | 0.020602 | 0.020602 | 0.020602 | 0.0 | 3.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.13 Other | | 0.06115 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297917 -389.34374 -389.34374 -69.252244 87.537089 9.3750766 -304.6689 -389.34374 0 1298000 -389.34456 -389.34456 -1.703532 -5.467364 -0.29368818 0.65045626 -389.34456 0 1298100 -389.34458 -389.34458 -1.7179126 -1.6704063 -1.8469325 -1.6363991 -389.34458 0 1298200 -389.34458 -389.34458 -0.17047802 -0.13965355 -0.18279241 -0.18898809 -389.34458 0 1298300 -389.34458 -389.34458 -0.0014038329 -0.0036663987 0.015450468 -0.015995568 -389.34458 0 1298400 -389.34458 -389.34458 0.0029922552 -0.00075124889 0.0047031938 0.0050248207 -389.34458 0 1298500 -389.34458 -389.34458 1.4764491e-07 2.7792271e-05 -1.7990233e-05 -9.3591028e-06 -389.34458 0 1298600 -389.34458 -389.34458 1.233212e-06 1.0080978e-06 2.0501472e-06 6.4139095e-07 -389.34458 0 1298652 -389.34458 -389.34458 -6.472292e-08 -1.2412041e-08 -8.5302391e-08 -9.6454328e-08 -389.34458 0 Loop time of 0.543403 on 1 procs for 735 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343737302 -389.34458201 -389.34458201 Force two-norm initial, final = 0.387449 1.81245e-10 Force max component initial, final = 0.367116 1.16261e-10 Final line search alpha, max atom move = 1 1.16261e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45115 | 0.45115 | 0.45115 | 0.0 | 83.02 Neigh | 0.022989 | 0.022989 | 0.022989 | 0.0 | 4.23 Comm | 0.017589 | 0.017589 | 0.017589 | 0.0 | 3.24 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.12 Other | | 0.05091 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298652 -389.36002 -389.36002 -74.374723 31.308291 -20.193572 -234.23889 -389.36002 0 1298700 -389.36034 -389.36034 -1.9116738 1.3514758 -2.6733387 -4.4131586 -389.36034 0 1298800 -389.36036 -389.36036 0.75489637 0.83634614 0.61635337 0.81198961 -389.36036 0 1298900 -389.36036 -389.36036 0.0011436081 -0.00017628287 0.0043188826 -0.00071177526 -389.36036 0 1299000 -389.36036 -389.36036 4.2703564e-05 3.8103676e-05 0.00020245294 -0.00011244593 -389.36036 0 1299100 -389.36036 -389.36036 9.5620269e-08 1.3657396e-08 -2.4205585e-08 2.97409e-07 -389.36036 0 1299200 -389.36036 -389.36036 -1.3357849e-08 -2.1494236e-08 -1.4078117e-08 -4.5011953e-09 -389.36036 0 1299202 -389.36036 -389.36036 -1.5136619e-08 -8.864638e-09 -1.3467054e-08 -2.3078166e-08 -389.36036 0 Loop time of 0.417718 on 1 procs for 550 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.360015762 -389.360361758 -389.360361758 Force two-norm initial, final = 0.287411 3.5065e-11 Force max component initial, final = 0.282218 2.78108e-11 Final line search alpha, max atom move = 1 2.78108e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34487 | 0.34487 | 0.34487 | 0.0 | 82.56 Neigh | 0.018946 | 0.018946 | 0.018946 | 0.0 | 4.54 Comm | 0.013556 | 0.013556 | 0.013556 | 0.0 | 3.25 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.12 Other | | 0.03971 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299202 -389.35576 -389.35576 -73.42874 -20.859512 -47.515664 -151.91104 -389.35576 0 1299300 -389.35587 -389.35587 -2.1432052 -5.4183284 -1.0929682 0.081681047 -389.35587 0 1299400 -389.35588 -389.35588 -2.7257975 -3.0642116 -1.3795696 -3.7336115 -389.35588 0 1299500 -389.35588 -389.35588 -0.087042385 0.51479553 -0.10723804 -0.66868464 -389.35588 0 1299600 -389.35588 -389.35588 0.0077702284 0.0073510767 0.0099762112 0.0059833974 -389.35588 0 1299700 -389.35588 -389.35588 0.025814974 0.029481349 0.019896425 0.028067149 -389.35588 0 1299800 -389.35588 -389.35588 0.016673392 0.020680795 0.01213586 0.017203522 -389.35588 0 1299900 -389.35588 -389.35588 0.00077730435 0.0011813079 -4.0048638e-05 0.0011906538 -389.35588 0 1300000 -389.35588 -389.35588 8.8294908e-09 3.8457408e-08 1.2448118e-09 -1.3213747e-08 -389.35588 0 1300100 -389.35588 -389.35588 -2.818612e-09 -1.1221849e-08 -2.9911474e-10 3.0651282e-09 -389.35588 0 1300162 -389.35588 -389.35588 -4.7339612e-09 -3.2275219e-09 -7.5705418e-09 -3.4038198e-09 -389.35588 0 Loop time of 0.758941 on 1 procs for 960 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355755331 -389.355879967 -389.355879967 Force two-norm initial, final = 0.195181 1.13995e-11 Force max component initial, final = 0.183007 9.11924e-12 Final line search alpha, max atom move = 1 9.11924e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62039 | 0.62039 | 0.62039 | 0.0 | 81.74 Neigh | 0.039129 | 0.039129 | 0.039129 | 0.0 | 5.16 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 3.32 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.11 Other | | 0.07321 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 102 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 : 1300162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300162 -389.32931 -389.32931 -45.927675 -66.387029 -68.475118 -2.9208772 -389.32931 0 1300200 -389.32963 -389.32963 -0.21188467 -0.096753898 -0.29718557 -0.24171453 -389.32963 0 1300300 -389.32963 -389.32963 -0.0059965687 -1.5054649e-05 -0.014180883 -0.0037937683 -389.32963 0 1300400 -389.32963 -389.32963 -0.0087045865 -0.0063869749 -0.011356709 -0.0083700758 -389.32963 0 1300500 -389.32963 -389.32963 -0.00022821075 5.7770933e-05 -0.0004667425 -0.00027566069 -389.32963 0 1300600 -389.32963 -389.32963 -1.8436438e-05 -1.4257805e-05 -2.2171003e-05 -1.8880507e-05 -389.32963 0 1300700 -389.32963 -389.32963 2.1242836e-08 2.2211096e-08 2.110624e-08 2.0411173e-08 -389.32963 0 1300800 -389.32963 -389.32963 -3.7008724e-10 2.2237948e-09 -5.3294578e-09 1.9954013e-09 -389.32963 0 1300900 -389.32963 -389.32963 3.6128806e-09 4.6730083e-09 4.7517719e-09 1.4138615e-09 -389.32963 0 1300918 -389.32963 -389.32963 1.1670918e-09 -1.1050266e-09 2.2352896e-09 2.3710124e-09 -389.32963 0 Loop time of 0.595531 on 1 procs for 756 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329314605 -389.329626036 -389.329626036 Force two-norm initial, final = 0.13607 4.23948e-12 Force max component initial, final = 0.0824841 2.85583e-12 Final line search alpha, max atom move = 1 2.85583e-12 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50928 | 0.50928 | 0.50928 | 0.0 | 85.52 Neigh | 0.0057974 | 0.0057974 | 0.0057974 | 0.0 | 0.97 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 3.18 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.03 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.13 Other | | 0.06062 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300918 -389.28102 -389.28102 -18.466485 -112.27713 -80.97205 137.84972 -389.28102 0 1301000 -389.28197 -389.28197 -1.3595883 -2.7594493 -1.334966 0.01565055 -389.28197 0 1301100 -389.28197 -389.28197 -0.18826538 -0.13307069 -0.19265949 -0.23906596 -389.28197 0 1301200 -389.28197 -389.28197 0.028644249 0.029662379 0.029699634 0.026570735 -389.28197 0 1301300 -389.28197 -389.28197 0.00041350684 0.00069593347 0.0011871247 -0.00064253767 -389.28197 0 1301400 -389.28197 -389.28197 2.4652319e-05 2.5297961e-05 2.6000064e-05 2.2658932e-05 -389.28197 0 1301500 -389.28197 -389.28197 -1.7154361e-08 -1.7693554e-08 -1.6881299e-08 -1.6888229e-08 -389.28197 0 1301563 -389.28197 -389.28197 1.482638e-09 -1.1426387e-08 -5.7619883e-09 2.1636289e-08 -389.28197 0 Loop time of 0.48482 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281016306 -389.281969359 -389.281969359 Force two-norm initial, final = 0.26423 3.05867e-11 Force max component initial, final = 0.166042 2.60555e-11 Final line search alpha, max atom move = 1 2.60555e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41238 | 0.41238 | 0.41238 | 0.0 | 85.06 Neigh | 0.0088215 | 0.0088215 | 0.0088215 | 0.0 | 1.82 Comm | 0.015435 | 0.015435 | 0.015435 | 0.0 | 3.18 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.12 Other | | 0.04748 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301563 -389.21477 -389.21477 10.042802 -122.45282 -85.592541 238.17377 -389.21477 0 1301600 -389.21653 -389.21653 -15.855672 -2.2366708 -41.612616 -3.717729 -389.21653 0 1301700 -389.21655 -389.21655 -0.28269989 0.42979346 -0.71899972 -0.55889341 -389.21655 0 1301800 -389.21655 -389.21655 0.074893735 0.43980212 -0.0041748725 -0.21094604 -389.21655 0 1301900 -389.21655 -389.21655 -0.049181313 0.070294434 -0.66676501 0.44892663 -389.21655 0 1302000 -389.21655 -389.21655 -0.0013956535 -0.0012608438 0.0016347267 -0.0045608435 -389.21655 0 1302100 -389.21655 -389.21655 -4.6873674e-06 2.7400387e-05 -2.7661459e-05 -1.380103e-05 -389.21655 0 1302200 -389.21655 -389.21655 1.3707722e-08 -9.2526882e-08 3.4677584e-08 9.8972464e-08 -389.21655 0 1302300 -389.21655 -389.21655 -8.5300635e-09 -1.131703e-08 -2.1803619e-09 -1.2092798e-08 -389.21655 0 1302352 -389.21655 -389.21655 -1.3116567e-09 -9.179618e-10 -2.2751152e-09 -7.4189302e-10 -389.21655 0 Loop time of 0.596782 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.214766671 -389.216545848 -389.216545848 Force two-norm initial, final = 0.375314 4.56975e-12 Force max component initial, final = 0.286878 2.74057e-12 Final line search alpha, max atom move = 1 2.74057e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50695 | 0.50695 | 0.50695 | 0.0 | 84.95 Neigh | 0.0094416 | 0.0094416 | 0.0094416 | 0.0 | 1.58 Comm | 0.019187 | 0.019187 | 0.019187 | 0.0 | 3.22 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.03 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.13 Other | | 0.06027 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302352 -389.13653 -389.13653 32.100989 -121.84116 -77.432755 295.57688 -389.13653 0 1302400 -389.13904 -389.13904 -1.4483275 -5.1946799 -4.1261014 4.9757987 -389.13904 0 1302500 -389.13906 -389.13906 0.0088320203 0.131944 0.097158399 -0.20260634 -389.13906 0 1302600 -389.13906 -389.13906 0.11933822 0.12826443 0.10099578 0.12875446 -389.13906 0 1302700 -389.13906 -389.13906 0.00035010134 0.00040900503 0.00033247314 0.00030882585 -389.13906 0 1302800 -389.13906 -389.13906 1.573864e-07 1.4861605e-07 5.0714669e-07 -1.8360353e-07 -389.13906 0 1302868 -389.13906 -389.13906 5.4305813e-09 3.6839692e-09 5.4480848e-09 7.1596898e-09 -389.13906 0 Loop time of 0.424324 on 1 procs for 516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136527557 -389.139061252 -389.139061252 Force two-norm initial, final = 0.440278 1.75472e-11 Force max component initial, final = 0.356024 8.62163e-12 Final line search alpha, max atom move = 1 8.62163e-12 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34909 | 0.34909 | 0.34909 | 0.0 | 82.27 Neigh | 0.020919 | 0.020919 | 0.020919 | 0.0 | 4.93 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 3.25 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03992 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302868 -389.05448 -389.05448 94.556999 -49.294855 -47.777647 380.7435 -389.05448 0 1302900 -389.05792 -389.05792 -61.626625 -84.823719 -77.525771 -22.530385 -389.05792 0 1303000 -389.05799 -389.05799 2.2595677 2.2645431 2.9118792 1.6022807 -389.05799 0 1303100 -389.05799 -389.05799 0.029247237 -0.055540498 0.096138196 0.047144013 -389.05799 0 1303200 -389.05799 -389.05799 0.0026293437 0.042213722 -0.012138963 -0.022186727 -389.05799 0 1303300 -389.05799 -389.05799 8.2418679e-05 -0.0019563825 -2.1200234e-05 0.0022248388 -389.05799 0 1303351 -389.05799 -389.05799 -1.738432e-05 -7.0119995e-06 -1.4332846e-05 -3.0808113e-05 -389.05799 0 Loop time of 0.388286 on 1 procs for 483 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.05447927 -389.057991178 -389.057991178 Force two-norm initial, final = 0.514644 4.22459e-08 Force max component initial, final = 0.458635 3.71032e-08 Final line search alpha, max atom move = 1 3.71032e-08 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31091 | 0.31091 | 0.31091 | 0.0 | 80.07 Neigh | 0.029032 | 0.029032 | 0.029032 | 0.0 | 7.48 Comm | 0.012816 | 0.012816 | 0.012816 | 0.0 | 3.30 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.11 Other | | 0.03503 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 72 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303351 -389.11047 -389.11047 -133.80355 -4.3176156 -56.258331 -340.83469 -389.11047 0 1303400 -389.11196 -389.11196 7.0056355 7.543299 11.116636 2.3569721 -389.11196 0 1303500 -389.11199 -389.11199 -5.5382263 -7.3846194 -4.2748606 -4.955199 -389.11199 0 1303600 -389.112 -389.112 -4.3872026 -2.7934716 -5.1322288 -5.2359075 -389.112 0 1303700 -389.112 -389.112 0.061602277 0.21412612 0.029827566 -0.059146853 -389.112 0 1303800 -389.112 -389.112 0.044119928 0.042298352 0.053561813 0.036499618 -389.112 0 1303900 -389.112 -389.112 -0.00016339194 -0.00019982417 -0.0011265092 0.00083615752 -389.112 0 1304000 -389.112 -389.112 0.000313824 0.00033942249 0.00018556811 0.00041648141 -389.112 0 1304100 -389.112 -389.112 6.234056e-06 9.0291219e-06 6.9269792e-06 2.746067e-06 -389.112 0 1304200 -389.112 -389.112 -1.5634338e-08 1.954673e-07 1.2325511e-08 -2.5469583e-07 -389.112 0 1304300 -389.112 -389.112 -1.193205e-09 5.7232206e-10 -9.7645329e-10 -3.1754837e-09 -389.112 0 1304353 -389.112 -389.112 -1.3113864e-09 7.4873557e-09 -1.5707681e-09 -9.8507468e-09 -389.112 0 Loop time of 0.804411 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.110465558 -389.111998194 -389.111998194 Force two-norm initial, final = 0.433116 1.51388e-11 Force max component initial, final = 0.410635 1.18696e-11 Final line search alpha, max atom move = 1 1.18696e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66264 | 0.66264 | 0.66264 | 0.0 | 82.38 Neigh | 0.039121 | 0.039121 | 0.039121 | 0.0 | 4.86 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 3.24 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.12 Other | | 0.07543 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304353 -389.03488 -389.03488 142.21841 66.55165 -62.102278 422.20585 -389.03488 0 1304400 -389.03829 -389.03829 -6.5644172 0.52228491 -8.8486761 -11.36686 -389.03829 0 1304500 -389.03834 -389.03834 -4.2412508 -3.3906369 -4.9835373 -4.3495783 -389.03834 0 1304600 -389.03835 -389.03835 -0.86145396 -1.0773562 0.44154685 -1.9485526 -389.03835 0 1304700 -389.03836 -389.03836 -0.25834474 -2.6115561 2.5174751 -0.68095319 -389.03836 0 1304800 -389.03836 -389.03836 0.057762534 0.0076307413 0.19577634 -0.030119475 -389.03836 0 1304900 -389.03836 -389.03836 0.034781153 0.082986584 -0.0052032385 0.026560112 -389.03836 0 1305000 -389.03836 -389.03836 0.0097855686 0.0088046537 0.012102057 0.0084499951 -389.03836 0 1305100 -389.03836 -389.03836 0.00043954304 0.00045431744 0.00046889317 0.00039541852 -389.03836 0 1305200 -389.03836 -389.03836 -4.77785e-08 -4.4861235e-08 -4.6263974e-08 -5.221029e-08 -389.03836 0 1305300 -389.03836 -389.03836 -4.9890152e-09 -3.5650879e-09 -4.5129819e-09 -6.8889758e-09 -389.03836 0 1305340 -389.03836 -389.03836 -6.690188e-09 -3.9360414e-09 -1.1014066e-08 -5.1204568e-09 -389.03836 0 Loop time of 0.764993 on 1 procs for 987 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 = -389.034881568 -389.038356466 -389.038356466 Force two-norm initial, final = 0.560419 3.8228e-11 Force max component initial, final = 0.508561 1.32729e-11 Final line search alpha, max atom move = 1 1.32729e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63362 | 0.63362 | 0.63362 | 0.0 | 82.83 Neigh | 0.034554 | 0.034554 | 0.034554 | 0.0 | 4.52 Comm | 0.024267 | 0.024267 | 0.024267 | 0.0 | 3.17 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.12 Other | | 0.07149 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305340 -388.96994 -388.96994 176.73388 171.16807 -78.116339 437.14992 -388.96994 0 1305400 -388.97297 -388.97297 -6.0030901 -9.5880996 -6.9881473 -1.4330235 -388.97297 0 1305500 -388.97303 -388.97303 -1.8530917 -2.1087555 -0.34924505 -3.1012747 -388.97303 0 1305600 -388.97304 -388.97304 -0.84352887 -1.0316731 -1.0689065 -0.43000701 -388.97304 0 1305700 -388.97304 -388.97304 -0.11571743 -1.572496 0.84855304 0.37679064 -388.97304 0 1305800 -388.97304 -388.97304 -0.026460847 -0.019210113 0.11698206 -0.17715448 -388.97304 0 1305900 -388.97304 -388.97304 0.0010610563 0.066592828 0.040429536 -0.10383919 -388.97304 0 1306000 -388.97304 -388.97304 0.0056557655 0.02009924 0.0088014506 -0.011933395 -388.97304 0 1306100 -388.97304 -388.97304 5.4285692e-06 -0.00033919032 0.00058245318 -0.00022697715 -388.97304 0 1306116 -388.97304 -388.97304 4.295855e-06 6.412536e-06 -2.7549394e-08 6.5025784e-06 -388.97304 0 Loop time of 0.600707 on 1 procs for 776 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.96993909 -388.973036741 -388.973036741 Force two-norm initial, final = 0.601426 1.17555e-07 Force max component initial, final = 0.526696 3.54687e-08 Final line search alpha, max atom move = 1 3.54687e-08 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49241 | 0.49241 | 0.49241 | 0.0 | 81.97 Neigh | 0.032773 | 0.032773 | 0.032773 | 0.0 | 5.46 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.11 Other | | 0.05533 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306116 -388.91637 -388.91637 162.74793 193.28198 -89.937896 384.89971 -388.91637 0 1306200 -388.91849 -388.91849 -7.560284 -7.2574569 -8.4164906 -7.0069045 -388.91849 0 1306300 -388.9185 -388.9185 -0.0031551368 0.20124895 0.34849488 -0.55920923 -388.9185 0 1306400 -388.9185 -388.9185 0.040998103 -0.061385177 0.13092864 0.053450846 -388.9185 0 1306500 -388.9185 -388.9185 0.091932773 0.10436141 0.12417798 0.04725893 -388.9185 0 1306600 -388.9185 -388.9185 -2.4941105e-06 -0.00013704045 0.00018879215 -5.9234031e-05 -388.9185 0 1306700 -388.9185 -388.9185 -1.5967302e-06 1.3957047e-06 -1.2068071e-05 5.882176e-06 -388.9185 0 1306800 -388.9185 -388.9185 -8.9125439e-10 -2.0897144e-08 1.3980985e-08 4.2423965e-09 -388.9185 0 1306900 -388.9185 -388.9185 1.1510111e-08 -5.4260403e-09 3.9860766e-08 9.5608165e-11 -388.9185 0 1306918 -388.9185 -388.9185 -8.4780928e-10 5.5626907e-09 5.0421624e-10 -8.6103348e-09 -388.9185 0 Loop time of 0.645247 on 1 procs for 802 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916368759 -388.918502829 -388.918502829 Force two-norm initial, final = 0.548004 1.35109e-11 Force max component initial, final = 0.463899 1.03765e-11 Final line search alpha, max atom move = 1 1.03765e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53351 | 0.53351 | 0.53351 | 0.0 | 82.68 Neigh | 0.028342 | 0.028342 | 0.028342 | 0.0 | 4.39 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 3.23 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.12 Other | | 0.06164 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 65 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 : 1306918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306918 -388.87392 -388.87392 95.484522 97.347188 -93.447808 282.55419 -388.87392 0 1307000 -388.87492 -388.87492 3.3902143 3.3223885 3.7852708 3.0629835 -388.87492 0 1307100 -388.87494 -388.87494 0.89124003 1.8332954 1.0167969 -0.17637219 -388.87494 0 1307200 -388.87494 -388.87494 0.12889824 0.023886799 0.16896823 0.19383969 -388.87494 0 1307300 -388.87494 -388.87494 0.011451659 0.004380422 0.0038277643 0.026146791 -388.87494 0 1307400 -388.87494 -388.87494 -0.00015843789 -0.0001558269 -0.00017774071 -0.00014174606 -388.87494 0 1307500 -388.87494 -388.87494 -1.1103462e-07 -2.3553857e-07 3.7072533e-07 -4.6829061e-07 -388.87494 0 1307600 -388.87494 -388.87494 -2.647191e-09 2.8218089e-08 4.8239099e-09 -4.0983572e-08 -388.87494 0 1307606 -388.87494 -388.87494 -2.4076692e-08 -3.308548e-08 -2.3734565e-08 -1.5410032e-08 -388.87494 0 Loop time of 0.556635 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.873918106 -388.874935567 -388.874935567 Force two-norm initial, final = 0.387242 5.2974e-11 Force max component initial, final = 0.340658 3.98932e-11 Final line search alpha, max atom move = 1 3.98932e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46535 | 0.46535 | 0.46535 | 0.0 | 83.60 Neigh | 0.018101 | 0.018101 | 0.018101 | 0.0 | 3.25 Comm | 0.017723 | 0.017723 | 0.017723 | 0.0 | 3.18 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.11 Other | | 0.05471 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307606 -388.84323 -388.84323 41.068444 -23.748691 -71.144851 218.09888 -388.84323 0 1307700 -388.84368 -388.84368 4.2674721 5.9073776 0.39733976 6.4976988 -388.84368 0 1307800 -388.84369 -388.84369 0.078021224 0.82851302 -0.73010683 0.13565747 -388.84369 0 1307900 -388.84369 -388.84369 -0.2264751 -0.81159246 0.15030914 -0.018141968 -388.84369 0 1308000 -388.84369 -388.84369 -0.0047083408 -0.015465986 0.020595888 -0.019254924 -388.84369 0 1308100 -388.84369 -388.84369 -0.0035847375 -0.0029150479 -0.0041561187 -0.003683046 -388.84369 0 1308200 -388.84369 -388.84369 -2.3138397e-05 -8.9623583e-05 0.00011256087 -9.2352475e-05 -388.84369 0 1308300 -388.84369 -388.84369 -1.0614776e-07 -1.069546e-07 -1.2128921e-07 -9.0199462e-08 -388.84369 0 1308400 -388.84369 -388.84369 2.8154722e-09 3.1831744e-09 8.9249511e-10 4.3707469e-09 -388.84369 0 1308427 -388.84369 -388.84369 -6.3864506e-10 1.3912909e-10 -1.312352e-09 -7.4271224e-10 -388.84369 0 Loop time of 0.646891 on 1 procs for 821 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 = -388.843229343 -388.843690058 -388.843690058 Force two-norm initial, final = 0.281808 2.79934e-12 Force max component initial, final = 0.263006 1.58303e-12 Final line search alpha, max atom move = 1 1.58303e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54811 | 0.54811 | 0.54811 | 0.0 | 84.73 Neigh | 0.014523 | 0.014523 | 0.014523 | 0.0 | 2.25 Comm | 0.020281 | 0.020281 | 0.020281 | 0.0 | 3.14 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.03 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.12 Other | | 0.06303 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308427 -388.82754 -388.82754 41.662348 -44.610251 -35.631524 205.22882 -388.82754 0 1308500 -388.82783 -388.82783 -0.48450355 -3.2038433 3.9775214 -2.2271888 -388.82783 0 1308600 -388.82783 -388.82783 0.61151077 1.2410586 -0.10740222 0.70087593 -388.82783 0 1308700 -388.82783 -388.82783 -0.0030095503 -0.00093449393 -0.003592567 -0.00450159 -388.82783 0 1308800 -388.82783 -388.82783 2.9905045e-06 1.5149384e-05 1.217624e-05 -1.8354111e-05 -388.82783 0 1308900 -388.82783 -388.82783 -1.8270263e-07 -1.4153719e-07 -2.3459774e-07 -1.7197297e-07 -388.82783 0 1308934 -388.82783 -388.82783 1.9129849e-08 2.7781165e-08 2.156992e-08 8.0384615e-09 -388.82783 0 Loop time of 0.387229 on 1 procs for 507 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 = -388.827538863 -388.827833599 -388.827833599 Force two-norm initial, final = 0.258227 5.17391e-11 Force max component initial, final = 0.247518 3.35125e-11 Final line search alpha, max atom move = 1 3.35125e-11 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32081 | 0.32081 | 0.32081 | 0.0 | 82.85 Neigh | 0.017457 | 0.017457 | 0.017457 | 0.0 | 4.51 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 3.25 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.12 Other | | 0.03583 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308934 -388.82882 -388.82882 128.4868 100.9528 18.648158 265.85945 -388.82882 0 1309000 -388.82925 -388.82925 -11.188145 -12.371198 -7.9288918 -13.264345 -388.82925 0 1309100 -388.82928 -388.82928 1.5984466 0.44243866 2.9871039 1.3657973 -388.82928 0 1309200 -388.82929 -388.82929 -0.71951245 -0.3199077 0.038267889 -1.8768975 -388.82929 0 1309300 -388.82929 -388.82929 0.00030059824 0.007426204 -0.012138246 0.0056138366 -388.82929 0 1309400 -388.82929 -388.82929 0.0005757745 0.00073312384 0.0007973381 0.00019686155 -388.82929 0 1309500 -388.82929 -388.82929 -2.358226e-07 -1.0730122e-05 1.0624827e-05 -6.0217341e-07 -388.82929 0 1309600 -388.82929 -388.82929 6.3423047e-10 -5.5117741e-10 4.347765e-09 -1.8938962e-09 -388.82929 0 1309700 -388.82929 -388.82929 5.174806e-10 1.554513e-11 1.5539982e-09 -1.7101584e-11 -388.82929 0 1309735 -388.82929 -388.82929 -1.711573e-09 -2.2224431e-09 -9.693524e-10 -1.9429234e-09 -388.82929 0 Loop time of 0.662957 on 1 procs for 801 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828815688 -388.829287637 -388.829287637 Force two-norm initial, final = 0.345337 4.51488e-12 Force max component initial, final = 0.320679 2.68119e-12 Final line search alpha, max atom move = 1 2.68119e-12 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54658 | 0.54658 | 0.54658 | 0.0 | 82.45 Neigh | 0.029963 | 0.029963 | 0.029963 | 0.0 | 4.52 Comm | 0.022105 | 0.022105 | 0.022105 | 0.0 | 3.33 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.03 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.11 Other | | 0.06339 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309735 -388.84715 -388.84715 157.88252 166.39644 63.188382 244.06275 -388.84715 0 1309800 -388.84749 -388.84749 1.1318783 -1.0758222 9.2711388 -4.7996817 -388.84749 0 1309900 -388.8475 -388.8475 -1.6081926 -1.9500912 -1.7221513 -1.1523352 -388.8475 0 1310000 -388.8475 -388.8475 0.23807511 0.44793891 0.32232056 -0.056034144 -388.8475 0 1310100 -388.8475 -388.8475 -0.021831563 0.33471882 -0.097850402 -0.3023631 -388.8475 0 1310200 -388.8475 -388.8475 0.0033818726 0.0024910788 0.0047884141 0.0028661248 -388.8475 0 1310300 -388.8475 -388.8475 -0.00013131161 -0.0001428456 -0.00011709917 -0.00013399007 -388.8475 0 1310400 -388.8475 -388.8475 2.3064768e-07 2.3631492e-07 2.3043056e-07 2.2519755e-07 -388.8475 0 1310445 -388.8475 -388.8475 1.7701229e-08 -1.7545322e-07 5.446264e-08 1.7409427e-07 -388.8475 0 Loop time of 0.549369 on 1 procs for 710 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.847148224 -388.847501466 -388.847501466 Force two-norm initial, final = 0.365437 3.07391e-10 Force max component initial, final = 0.294458 2.11713e-10 Final line search alpha, max atom move = 1 2.11713e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46143 | 0.46143 | 0.46143 | 0.0 | 83.99 Neigh | 0.017305 | 0.017305 | 0.017305 | 0.0 | 3.15 Comm | 0.018225 | 0.018225 | 0.018225 | 0.0 | 3.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.12 Other | | 0.0516 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 42 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1310445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310445 -388.87798 -388.87798 80.496449 42.790999 84.538266 114.16008 -388.87798 0 1310500 -388.87809 -388.87809 -0.40665701 -0.52514375 -0.12856789 -0.5662594 -388.87809 0 1310600 -388.8781 -388.8781 -0.26886117 -0.42440576 -0.18265482 -0.19952291 -388.8781 0 1310700 -388.8781 -388.8781 -0.055462596 -0.050024174 -0.063604323 -0.052759291 -388.8781 0 1310800 -388.8781 -388.8781 -0.012897071 -0.01312454 -0.01304534 -0.012521332 -388.8781 0 1310900 -388.8781 -388.8781 2.1121525e-05 1.9899892e-05 2.1936584e-05 2.1528098e-05 -388.8781 0 1311000 -388.8781 -388.8781 -4.2725455e-08 -3.9162171e-08 -3.9538467e-08 -4.9475727e-08 -388.8781 0 1311100 -388.8781 -388.8781 -2.4657815e-09 -7.6184148e-09 1.1576202e-08 -1.1355132e-08 -388.8781 0 1311105 -388.8781 -388.8781 -2.7902684e-09 -2.9535597e-09 -7.5761248e-09 2.1588792e-09 -388.8781 0 Loop time of 0.543366 on 1 procs for 660 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.877983536 -388.878096802 -388.878096802 Force two-norm initial, final = 0.182488 1.1886e-11 Force max component initial, final = 0.137768 9.14341e-12 Final line search alpha, max atom move = 1 9.14341e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45912 | 0.45912 | 0.45912 | 0.0 | 84.50 Neigh | 0.012818 | 0.012818 | 0.012818 | 0.0 | 2.36 Comm | 0.017663 | 0.017663 | 0.017663 | 0.0 | 3.25 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.05298 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311105 -388.91636 -388.91636 -26.927637 -123.04725 94.365903 -52.101561 -388.91636 0 1311200 -388.91681 -388.91681 0.02121621 -1.4433039 -0.49782895 2.0047815 -388.91681 0 1311300 -388.91681 -388.91681 -0.0014978281 0.0010401649 0.023287223 -0.028820872 -388.91681 0 1311400 -388.91681 -388.91681 -0.00018165281 -9.6658314e-05 -0.00035647158 -9.1828523e-05 -388.91681 0 1311500 -388.91681 -388.91681 -1.1813512e-08 3.541297e-07 4.7398888e-07 -8.6355912e-07 -388.91681 0 1311600 -388.91681 -388.91681 2.3143511e-08 3.6575503e-08 3.2683423e-09 2.9586688e-08 -388.91681 0 1311650 -388.91681 -388.91681 2.1732707e-08 3.3980109e-08 1.3088503e-08 1.812951e-08 -388.91681 0 Loop time of 0.42552 on 1 procs for 545 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.916363914 -388.916806762 -388.916806762 Force two-norm initial, final = 0.210388 5.07293e-11 Force max component initial, final = 0.148508 4.10162e-11 Final line search alpha, max atom move = 1 4.10162e-11 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36375 | 0.36375 | 0.36375 | 0.0 | 85.48 Neigh | 0.006681 | 0.006681 | 0.006681 | 0.0 | 1.57 Comm | 0.01372 | 0.01372 | 0.01372 | 0.0 | 3.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.12 Other | | 0.04077 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311650 -388.96114 -388.96114 -113.54509 -208.32825 91.751314 -224.05833 -388.96114 0 1311700 -388.96257 -388.96257 0.78482925 1.6628397 -2.1525517 2.8441998 -388.96257 0 1311800 -388.9626 -388.9626 -0.36116518 -0.2971488 -0.39042961 -0.39591713 -388.9626 0 1311900 -388.9626 -388.9626 0.035839481 0.060910467 -0.0088454892 0.055453464 -388.9626 0 1312000 -388.9626 -388.9626 0.0023966539 0.0043614047 0.0019533778 0.00087517929 -388.9626 0 1312100 -388.9626 -388.9626 1.0502473e-06 2.1330561e-06 3.4106155e-08 9.8357974e-07 -388.9626 0 1312200 -388.9626 -388.9626 4.4808258e-09 5.5418412e-09 4.3002293e-09 3.600407e-09 -388.9626 0 1312290 -388.9626 -388.9626 -4.4676659e-10 -2.1956955e-10 8.5468117e-10 -1.9754114e-09 -388.9626 0 Loop time of 0.48267 on 1 procs for 640 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 = -388.961136122 -388.962602567 -388.962602567 Force two-norm initial, final = 0.402238 2.7048e-12 Force max component initial, final = 0.270397 2.38399e-12 Final line search alpha, max atom move = 1 2.38399e-12 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40129 | 0.40129 | 0.40129 | 0.0 | 83.14 Neigh | 0.020831 | 0.020831 | 0.020831 | 0.0 | 4.32 Comm | 0.015924 | 0.015924 | 0.015924 | 0.0 | 3.30 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00053334 | 0.00053334 | 0.00053334 | 0.0 | 0.11 Other | | 0.04395 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312290 -389.01436 -389.01436 -153.19928 -201.67465 84.675384 -342.59857 -389.01436 0 1312300 -389.01642 -389.01642 -54.657947 -29.400105 -72.226857 -62.346879 -389.01642 0 1312400 -389.01696 -389.01696 1.8948331 5.3397233 1.9999366 -1.6551606 -389.01696 0 1312500 -389.01696 -389.01696 1.0932644 0.9709774 1.1176548 1.1911609 -389.01696 0 1312600 -389.01697 -389.01697 0.17518397 -0.43012295 0.20519896 0.7504759 -389.01697 0 1312700 -389.01697 -389.01697 -0.26537012 -0.28897796 -0.24978091 -0.25735148 -389.01697 0 1312753 -389.01697 -389.01697 0.0024061184 0.0024775991 0.0018395936 0.0029011626 -389.01697 0 Loop time of 0.407338 on 1 procs for 463 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 = -389.014361841 -389.016965372 -389.016965372 Force two-norm initial, final = 0.512419 6.86777e-06 Force max component initial, final = 0.413352 3.5006e-06 Final line search alpha, max atom move = 1 3.5006e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30178 | 0.30178 | 0.30178 | 0.0 | 74.09 Neigh | 0.056537 | 0.056537 | 0.056537 | 0.0 | 13.88 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 3.65 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.10 Other | | 0.03366 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 141 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312753 -389.07692 -389.07692 -150.38839 -128.20782 72.827405 -395.78477 -389.07692 0 1312800 -389.08007 -389.08007 14.841626 25.442181 16.807821 2.2748757 -389.08007 0 1312900 -389.08018 -389.08018 -12.525043 -6.8686952 -10.35745 -20.348985 -389.08018 0 1313000 -389.08019 -389.08019 2.5129673 6.2238481 4.3923533 -3.0772996 -389.08019 0 1313100 -389.08019 -389.08019 0.80744546 -0.050168164 0.34946125 2.1230433 -389.08019 0 1313200 -389.08019 -389.08019 -0.039066774 -0.12464932 -0.022680657 0.03012966 -389.08019 0 1313300 -389.08019 -389.08019 -0.012119932 -0.062923592 -0.0035971744 0.030160971 -389.08019 0 1313400 -389.08019 -389.08019 1.9413556e-05 -0.0058623739 2.2162207e-05 0.0058984524 -389.08019 0 1313500 -389.08019 -389.08019 0.000949072 0.0019907582 0.00098515856 -0.00012870077 -389.08019 0 1313600 -389.08019 -389.08019 7.4348806e-08 7.0443003e-07 1.1560405e-07 -5.9698766e-07 -389.08019 0 1313700 -389.08019 -389.08019 -4.5285124e-09 -1.8507513e-08 1.3185366e-08 -8.2633904e-09 -389.08019 0 1313732 -389.08019 -389.08019 -6.7517193e-09 2.8329229e-09 -8.28714e-09 -1.4800941e-08 -389.08019 0 Loop time of 0.884394 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076923131 -389.080190366 -389.080190366 Force two-norm initial, final = 0.536616 2.07944e-11 Force max component initial, final = 0.477372 1.7855e-11 Final line search alpha, max atom move = 1 1.7855e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66426 | 0.66426 | 0.66426 | 0.0 | 75.11 Neigh | 0.10998 | 0.10998 | 0.10998 | 0.0 | 12.44 Comm | 0.0321 | 0.0321 | 0.0321 | 0.0 | 3.63 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.07694 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 248 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 : 1313732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313732 -389.14631 -389.14631 -141.92472 -61.487704 57.439702 -421.72617 -389.14631 0 1313800 -389.14961 -389.14961 7.8861346 8.7328089 11.669937 3.2556582 -389.14961 0 1313900 -389.14965 -389.14965 -0.39733412 2.2502692 -1.9797946 -1.4624769 -389.14965 0 1314000 -389.14965 -389.14965 -0.086953982 0.28973213 -0.29236599 -0.25822808 -389.14965 0 1314100 -389.14965 -389.14965 -0.026079456 0.1933745 -0.40898771 0.13737485 -389.14965 0 1314200 -389.14965 -389.14965 -0.020857284 -0.038243447 -0.01830295 -0.0060254533 -389.14965 0 1314300 -389.14965 -389.14965 -0.00033262653 -0.00030699855 -0.00039906908 -0.00029181197 -389.14965 0 1314400 -389.14965 -389.14965 -1.1749196e-06 -8.0382535e-07 -1.5693655e-06 -1.1515678e-06 -389.14965 0 1314500 -389.14965 -389.14965 2.4498355e-09 5.2000749e-09 9.925258e-09 -7.7758263e-09 -389.14965 0 1314570 -389.14965 -389.14965 -4.1400259e-10 5.1636539e-10 3.3957587e-10 -2.097949e-09 -389.14965 0 Loop time of 0.654911 on 1 procs for 838 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 = -389.14631062 -389.149645778 -389.149645778 Force two-norm initial, final = 0.546997 3.98952e-12 Force max component initial, final = 0.508511 2.53028e-12 Final line search alpha, max atom move = 1 2.53028e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54874 | 0.54874 | 0.54874 | 0.0 | 83.79 Neigh | 0.021554 | 0.021554 | 0.021554 | 0.0 | 3.29 Comm | 0.021792 | 0.021792 | 0.021792 | 0.0 | 3.33 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.12 Other | | 0.06188 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1314570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314570 -389.21592 -389.21592 -131.90419 4.2760838 37.206275 -437.19493 -389.21592 0 1314600 -389.21877 -389.21877 -7.7905461 7.885314 -34.859928 3.6029757 -389.21877 0 1314700 -389.21895 -389.21895 -0.0081078049 0.37916367 -0.052251053 -0.35123603 -389.21895 0 1314800 -389.21895 -389.21895 0.37778993 0.52001531 0.50944456 0.1039099 -389.21895 0 1314900 -389.21895 -389.21895 0.03197674 0.058652232 0.18497002 -0.14769203 -389.21895 0 1315000 -389.21895 -389.21895 0.042165922 -0.032644295 -0.080722362 0.23986442 -389.21895 0 1315100 -389.21895 -389.21895 0.07061518 0.07998938 0.14672239 -0.014866225 -389.21895 0 1315200 -389.21895 -389.21895 0.23538464 0.2719945 0.33080177 0.10335766 -389.21895 0 1315300 -389.21895 -389.21895 0.00011118839 0.0032945988 -0.0015741397 -0.0013868939 -389.21895 0 1315400 -389.21895 -389.21895 1.6443106e-05 0.00025031506 -2.562419e-05 -0.00017536155 -389.21895 0 1315500 -389.21895 -389.21895 9.2855819e-07 9.9818299e-07 8.4524229e-07 9.4224927e-07 -389.21895 0 1315600 -389.21895 -389.21895 1.1301088e-09 -2.5543538e-09 -1.1552118e-09 7.0998922e-09 -389.21895 0 1315700 -389.21895 -389.21895 1.9481637e-09 3.1179838e-09 4.1111493e-09 -1.3846421e-09 -389.21895 0 1315764 -389.21895 -389.21895 -4.902907e-10 4.9122627e-10 -6.2741273e-10 -1.3346856e-09 -389.21895 0 Loop time of 0.96946 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.215915465 -389.218949977 -389.218949977 Force two-norm initial, final = 0.553493 2.27094e-12 Force max component initial, final = 0.527031 1.60944e-12 Final line search alpha, max atom move = 1 1.60944e-12 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81418 | 0.81418 | 0.81418 | 0.0 | 83.98 Neigh | 0.030941 | 0.030941 | 0.030941 | 0.0 | 3.19 Comm | 0.030441 | 0.030441 | 0.030441 | 0.0 | 3.14 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.11 Other | | 0.09257 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315764 -389.27864 -389.27864 -104.86061 64.906586 34.752333 -414.24075 -389.27864 0 1315800 -389.28072 -389.28072 -20.168089 -60.126053 -29.698703 29.32049 -389.28072 0 1315900 -389.28086 -389.28086 1.8210756 2.1769461 1.6032723 1.6830085 -389.28086 0 1316000 -389.28086 -389.28086 -0.0010277188 0.052006566 -0.018604031 -0.036485692 -389.28086 0 1316100 -389.28086 -389.28086 0.0080442817 0.0054354279 0.008810942 0.0098864753 -389.28086 0 1316200 -389.28086 -389.28086 -1.3016139e-08 -4.595512e-09 -2.4062308e-08 -1.0390597e-08 -389.28086 0 1316300 -389.28086 -389.28086 2.265476e-09 4.1212354e-09 4.427665e-10 2.232426e-09 -389.28086 0 1316318 -389.28086 -389.28086 4.6237564e-10 -7.9655229e-10 8.6618514e-10 1.3174941e-09 -389.28086 0 Loop time of 0.451331 on 1 procs for 554 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 = -389.278636559 -389.280860461 -389.280860461 Force two-norm initial, final = 0.523991 3.93456e-12 Force max component initial, final = 0.499253 1.58847e-12 Final line search alpha, max atom move = 1 1.58847e-12 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36569 | 0.36569 | 0.36569 | 0.0 | 81.02 Neigh | 0.029383 | 0.029383 | 0.029383 | 0.0 | 6.51 Comm | 0.014824 | 0.014824 | 0.014824 | 0.0 | 3.28 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.11 Other | | 0.04084 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 66 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316318 -389.32711 -389.32711 -85.000686 90.954672 17.555852 -363.51258 -389.32711 0 1316400 -389.3285 -389.3285 -21.251911 -17.819254 -24.332456 -21.604024 -389.3285 0 1316500 -389.3285 -389.3285 -1.3642432 -0.64428227 -2.1497713 -1.298676 -389.3285 0 1316600 -389.3285 -389.3285 -1.4375881 -0.9450752 -1.0929679 -2.2747213 -389.3285 0 1316700 -389.3285 -389.3285 -0.25294299 0.26273598 -0.85652509 -0.16503985 -389.3285 0 1316800 -389.3285 -389.3285 -0.012379486 -0.020323631 0.0069767653 -0.023791593 -389.3285 0 1316858 -389.3285 -389.3285 -0.015175762 -0.01647044 -0.014176973 -0.014879872 -389.3285 0 Loop time of 0.447869 on 1 procs for 540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32710914 -389.328501727 -389.328501727 Force two-norm initial, final = 0.461667 3.17453e-05 Force max component initial, final = 0.438042 1.98394e-05 Final line search alpha, max atom move = 1 1.98394e-05 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37368 | 0.37368 | 0.37368 | 0.0 | 83.44 Neigh | 0.016472 | 0.016472 | 0.016472 | 0.0 | 3.68 Comm | 0.01426 | 0.01426 | 0.01426 | 0.0 | 3.18 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04283 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1316858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316858 -389.35698 -389.35698 -87.417899 44.320565 -12.162721 -294.41154 -389.35698 0 1316900 -389.35765 -389.35765 3.8477016 3.5899076 6.8191627 1.1340344 -389.35765 0 1317000 -389.35769 -389.35769 -0.66643457 0.0020037135 -0.62835126 -1.3729562 -389.35769 0 1317100 -389.35769 -389.35769 -0.6376396 -0.7980969 -0.72386653 -0.39095536 -389.35769 0 1317200 -389.35769 -389.35769 -0.4279526 -0.20184311 -0.40951643 -0.67249827 -389.35769 0 1317300 -389.35769 -389.35769 -0.00013857545 0.0040642951 -0.0001996238 -0.0042803976 -389.35769 0 1317400 -389.35769 -389.35769 -1.1611768e-06 -1.5197977e-05 1.9459764e-05 -7.7453171e-06 -389.35769 0 1317500 -389.35769 -389.35769 -2.5604817e-06 -1.3096151e-05 7.0979515e-06 -1.6832452e-06 -389.35769 0 1317600 -389.35769 -389.35769 -1.2121514e-07 -1.1221455e-07 -1.1049415e-07 -1.4093671e-07 -389.35769 0 1317628 -389.35769 -389.35769 1.0220959e-07 3.5427411e-08 1.6049394e-07 1.1070742e-07 -389.35769 0 Loop time of 0.640866 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.356976926 -389.357691089 -389.357691089 Force two-norm initial, final = 0.363301 2.39022e-10 Force max component initial, final = 0.354727 1.93335e-10 Final line search alpha, max atom move = 1 1.93335e-10 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53146 | 0.53146 | 0.53146 | 0.0 | 82.93 Neigh | 0.027014 | 0.027014 | 0.027014 | 0.0 | 4.22 Comm | 0.02039 | 0.02039 | 0.02039 | 0.0 | 3.18 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.12 Other | | 0.06106 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317628 -389.36683 -389.36683 -90.700206 -10.111284 -41.467925 -220.52141 -389.36683 0 1317700 -389.36708 -389.36708 -7.2939556 -12.641468 -4.196232 -5.0441668 -389.36708 0 1317800 -389.36711 -389.36711 -1.252693 -1.563407 -0.80087153 -1.3938005 -389.36711 0 1317900 -389.36711 -389.36711 -0.27474545 -0.05094418 -0.31362957 -0.45966259 -389.36711 0 1318000 -389.36711 -389.36711 -0.03018874 0.022559794 -0.64106542 0.52793941 -389.36711 0 1318100 -389.36711 -389.36711 0.0022896001 -0.0046569096 0.0026999164 0.0088257936 -389.36711 0 1318200 -389.36711 -389.36711 -0.0058685736 -0.0065387985 -0.0069654051 -0.0041015173 -389.36711 0 1318289 -389.36711 -389.36711 6.9110248e-06 -2.8265509e-06 -0.00015434242 0.00017790205 -389.36711 0 Loop time of 0.547782 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366828426 -389.367108034 -389.367108034 Force two-norm initial, final = 0.271882 1.12385e-06 Force max component initial, final = 0.265663 3.05922e-07 Final line search alpha, max atom move = 1 3.05922e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44916 | 0.44916 | 0.44916 | 0.0 | 82.00 Neigh | 0.028867 | 0.028867 | 0.028867 | 0.0 | 5.27 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 3.22 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.11 Other | | 0.05144 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318289 -389.35533 -389.35533 -70.953391 -53.629231 -65.540335 -93.690608 -389.35533 0 1318300 -389.35543 -389.35543 19.147941 12.566064 14.75389 30.123869 -389.35543 0 1318400 -389.35545 -389.35545 0.76515087 0.46031455 0.93087177 0.90426628 -389.35545 0 1318500 -389.35545 -389.35545 0.011328673 0.0070346962 0.024979206 0.0019721177 -389.35545 0 1318600 -389.35545 -389.35545 -0.00030881155 -0.0028072106 0.0026517569 -0.00077098093 -389.35545 0 1318634 -389.35545 -389.35545 0.00021586132 0.00016121631 0.00036739506 0.00011897259 -389.35545 0 Loop time of 0.27085 on 1 procs for 345 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 = -389.355334819 -389.355447404 -389.355447404 Force two-norm initial, final = 0.157155 6.31012e-07 Force max component initial, final = 0.112855 4.42512e-07 Final line search alpha, max atom move = 1 4.42512e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22748 | 0.22748 | 0.22748 | 0.0 | 83.99 Neigh | 0.0092907 | 0.0092907 | 0.0092907 | 0.0 | 3.43 Comm | 0.0083656 | 0.0083656 | 0.0083656 | 0.0 | 3.09 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.03 Modify | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.11 Other | | 0.02535 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318634 -389.32102 -389.32102 -38.634298 -102.21884 -80.273814 66.589756 -389.32102 0 1318700 -389.32153 -389.32153 -1.1121673 -0.99024761 -1.0403669 -1.3058874 -389.32153 0 1318800 -389.32154 -389.32154 -0.057825784 -0.027137959 -0.23762826 0.09128887 -389.32154 0 1318900 -389.32154 -389.32154 -0.055983012 -0.10406904 0.033698586 -0.097578584 -389.32154 0 1319000 -389.32154 -389.32154 -0.012125992 0.0090437183 -0.015222557 -0.030199138 -389.32154 0 1319100 -389.32154 -389.32154 -5.7791434e-05 -9.8061635e-05 1.4790899e-05 -9.0103568e-05 -389.32154 0 1319200 -389.32154 -389.32154 -6.5738122e-09 6.0982674e-08 -9.4835738e-08 1.4131628e-08 -389.32154 0 1319300 -389.32154 -389.32154 -1.8494907e-09 -2.1823164e-09 -2.2265873e-09 -1.1395683e-09 -389.32154 0 1319315 -389.32154 -389.32154 -1.4770842e-10 -4.1083869e-10 -6.9001334e-10 6.5772676e-10 -389.32154 0 Loop time of 0.531263 on 1 procs for 681 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321024828 -389.321535072 -389.321535072 Force two-norm initial, final = 0.197452 2.57783e-12 Force max component initial, final = 0.123117 8.31082e-13 Final line search alpha, max atom move = 1 8.31082e-13 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45387 | 0.45387 | 0.45387 | 0.0 | 85.43 Neigh | 0.0091031 | 0.0091031 | 0.0091031 | 0.0 | 1.71 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 3.07 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.03 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.11 Other | | 0.05123 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319315 -389.26602 -389.26602 -1.7454412 -118.71551 -84.660034 198.13922 -389.26602 0 1319400 -389.26731 -389.26731 -2.5254117 -1.1615111 -1.8597445 -4.5549796 -389.26731 0 1319500 -389.26732 -389.26732 -1.2570891 -1.4234419 -1.3527624 -0.99506301 -389.26732 0 1319600 -389.26732 -389.26732 -0.15416891 -0.34069181 0.042950177 -0.16476512 -389.26732 0 1319700 -389.26732 -389.26732 0.031787914 0.051011953 0.036131273 0.008220515 -389.26732 0 1319800 -389.26732 -389.26732 -0.016601686 -0.018862738 -0.01678139 -0.014160928 -389.26732 0 1319870 -389.26732 -389.26732 2.93807e-05 6.4278052e-05 8.8178638e-05 -6.431459e-05 -389.26732 0 Loop time of 0.455779 on 1 procs for 555 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 = -389.26601969 -389.26731843 -389.26731843 Force two-norm initial, final = 0.32654 1.80097e-07 Force max component initial, final = 0.238636 1.06208e-07 Final line search alpha, max atom move = 1 1.06208e-07 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38354 | 0.38354 | 0.38354 | 0.0 | 84.15 Neigh | 0.014001 | 0.014001 | 0.014001 | 0.0 | 3.07 Comm | 0.014147 | 0.014147 | 0.014147 | 0.0 | 3.10 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.11 Other | | 0.04349 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319870 -389.19572 -389.19572 25.810927 -116.49438 -79.636126 273.56329 -389.19572 0 1319900 -389.19778 -389.19778 25.984599 38.980633 40.968348 -1.9951836 -389.19778 0 1320000 -389.19782 -389.19782 -0.40756028 1.7230676 -1.5126622 -1.4330862 -389.19782 0 1320100 -389.19782 -389.19782 -0.2485242 -0.12011524 -0.32946655 -0.2959908 -389.19782 0 1320200 -389.19782 -389.19782 -0.012348413 -0.1873984 -0.0011655838 0.15151875 -389.19782 0 1320300 -389.19782 -389.19782 -0.00073340532 0.001330461 -0.0034706298 -6.0047214e-05 -389.19782 0 1320400 -389.19782 -389.19782 -1.0102689e-05 -9.072787e-06 -1.0820406e-05 -1.0414873e-05 -389.19782 0 1320500 -389.19782 -389.19782 -1.0770876e-08 7.4653795e-08 -4.9776442e-08 -5.718998e-08 -389.19782 0 1320600 -389.19782 -389.19782 1.5001472e-08 1.1921837e-08 2.4108251e-08 8.974327e-09 -389.19782 0 1320700 -389.19782 -389.19782 1.0444334e-09 7.4421115e-10 2.4617281e-10 2.1429162e-09 -389.19782 0 1320737 -389.19782 -389.19782 3.4448879e-11 9.3492451e-10 9.6183111e-10 -1.793409e-09 -389.19782 0 Loop time of 0.699787 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.195719157 -389.197817088 -389.197817088 Force two-norm initial, final = 0.409651 2.88854e-12 Force max component initial, final = 0.329476 2.15937e-12 Final line search alpha, max atom move = 1 2.15937e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59326 | 0.59326 | 0.59326 | 0.0 | 84.78 Neigh | 0.016409 | 0.016409 | 0.016409 | 0.0 | 2.34 Comm | 0.021665 | 0.021665 | 0.021665 | 0.0 | 3.10 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.12 Other | | 0.06745 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1320737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320737 -389.11702 -389.11702 63.18012 -84.446216 -57.983513 331.97009 -389.11702 0 1320800 -389.1199 -389.1199 2.0357873 1.8030332 1.8282117 2.476117 -389.1199 0 1320900 -389.11991 -389.11991 -0.18824155 -0.50768596 -0.57659961 0.51956092 -389.11991 0 1321000 -389.11991 -389.11991 -0.22562606 0.17387629 -0.9898803 0.13912583 -389.11991 0 1321100 -389.11991 -389.11991 -0.0038794088 0.1088844 0.2533362 -0.37385883 -389.11991 0 1321200 -389.11991 -389.11991 -0.0048161072 -0.0050936931 -0.0043460029 -0.0050086257 -389.11991 0 1321300 -389.11991 -389.11991 0.00052200896 0.00056469829 0.00044965386 0.00055167472 -389.11991 0 1321330 -389.11991 -389.11991 -1.7578273e-06 1.3145093e-06 -6.9012375e-06 3.132465e-07 -389.11991 0 Loop time of 0.490661 on 1 procs for 593 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117019192 -389.11990737 -389.11990737 Force two-norm initial, final = 0.464862 2.63105e-08 Force max component initial, final = 0.399836 8.38137e-09 Final line search alpha, max atom move = 1 8.38137e-09 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41016 | 0.41016 | 0.41016 | 0.0 | 83.59 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 3.60 Comm | 0.015378 | 0.015378 | 0.015378 | 0.0 | 3.13 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.11 Other | | 0.04677 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321330 -389.03863 -389.03863 121.92392 11.875054 -53.080732 406.97744 -389.03863 0 1321400 -389.0422 -389.0422 13.417288 21.197122 6.7338501 12.32089 -389.0422 0 1321500 -389.04222 -389.04222 -0.34146891 -0.63001116 -0.055701672 -0.3386939 -389.04222 0 1321600 -389.04222 -389.04222 0.021169966 0.040627954 -0.011730302 0.034612244 -389.04222 0 1321616 -389.04222 -389.04222 0.0034675096 0.02264033 -0.0064272486 -0.0058105528 -389.04222 0 Loop time of 0.246541 on 1 procs for 286 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03862588 -389.042216869 -389.042216869 Force two-norm initial, final = 0.539796 3.21792e-05 Force max component initial, final = 0.490231 2.72789e-05 Final line search alpha, max atom move = 1 2.72789e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19067 | 0.19067 | 0.19067 | 0.0 | 77.34 Neigh | 0.025868 | 0.025868 | 0.025868 | 0.0 | 10.49 Comm | 0.0083489 | 0.0083489 | 0.0083489 | 0.0 | 3.39 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.02 Modify | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.11 Other | | 0.02133 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 59 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 : 1321616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321616 -388.96823 -388.96823 177.68268 141.04818 -65.650537 457.65041 -388.96823 0 1321700 -388.97188 -388.97188 -1.8174449 -0.49952072 -7.6426592 2.6898453 -388.97188 0 1321800 -388.97189 -388.97189 -0.023747908 -0.58737577 0.95415566 -0.43802361 -388.97189 0 1321900 -388.97189 -388.97189 0.016749213 0.69952246 -0.9116645 0.26238968 -388.97189 0 1322000 -388.97189 -388.97189 0.52860231 0.46882939 0.60217979 0.51479775 -388.97189 0 1322100 -388.97189 -388.97189 -0.0043569587 -0.0031445485 -0.0048190769 -0.0051072507 -388.97189 0 1322200 -388.97189 -388.97189 -0.00028000708 -0.00029809782 -0.00023942324 -0.00030250017 -388.97189 0 1322300 -388.97189 -388.97189 1.424248e-07 -6.5062921e-06 1.3739738e-06 5.5595926e-06 -388.97189 0 1322400 -388.97189 -388.97189 -7.6385279e-09 -4.5567849e-09 -6.0794093e-09 -1.2279389e-08 -388.97189 0 1322500 -388.97189 -388.97189 1.4308434e-08 1.460671e-08 1.603323e-08 1.2285363e-08 -388.97189 0 1322564 -388.97189 -388.97189 -6.0341094e-11 -4.2118632e-10 -8.4536928e-10 1.0855323e-09 -388.97189 0 Loop time of 0.755967 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.968233744 -388.971886717 -388.971886717 Force two-norm initial, final = 0.616701 2.19772e-12 Force max component initial, final = 0.551394 1.30772e-12 Final line search alpha, max atom move = 1 1.30772e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63275 | 0.63275 | 0.63275 | 0.0 | 83.70 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 3.68 Comm | 0.023645 | 0.023645 | 0.023645 | 0.0 | 3.13 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0008502 | 0.0008502 | 0.0008502 | 0.0 | 0.11 Other | | 0.07072 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322564 -388.90941 -388.90941 187.64857 214.776 -83.525905 431.69563 -388.90941 0 1322600 -388.91213 -388.91213 1.4164095 2.242579 1.0668895 0.93976009 -388.91213 0 1322700 -388.9123 -388.9123 3.6715113 5.5778136 3.727175 1.7095454 -388.9123 0 1322800 -388.9123 -388.9123 1.5590464 1.7513041 0.99025968 1.9355753 -388.9123 0 1322900 -388.9123 -388.9123 -0.018210121 0.013524535 -0.14494828 0.076793387 -388.9123 0 1323000 -388.9123 -388.9123 0.011810917 0.022172725 0.0024000945 0.010859931 -388.9123 0 1323100 -388.9123 -388.9123 1.4799286e-05 0.00057017488 7.6121244e-05 -0.00060189827 -388.9123 0 1323200 -388.9123 -388.9123 5.58478e-06 6.4336533e-06 4.8702328e-06 5.4504539e-06 -388.9123 0 1323300 -388.9123 -388.9123 6.4932199e-08 4.3325618e-08 8.58132e-08 6.5657781e-08 -388.9123 0 1323354 -388.9123 -388.9123 6.2385211e-09 4.1146874e-09 7.4030651e-09 7.1978109e-09 -388.9123 0 Loop time of 0.685541 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909410971 -388.912301008 -388.912301008 Force two-norm initial, final = 0.612542 1.46011e-11 Force max component initial, final = 0.5203 8.92885e-12 Final line search alpha, max atom move = 1 8.92885e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54618 | 0.54618 | 0.54618 | 0.0 | 79.67 Neigh | 0.052899 | 0.052899 | 0.052899 | 0.0 | 7.72 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 3.30 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.11 Other | | 0.06289 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 122 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323354 -388.86217 -388.86217 134.15392 163.34631 -96.436707 335.55215 -388.86217 0 1323400 -388.86374 -388.86374 4.5111734 4.2658601 4.429833 4.8378271 -388.86374 0 1323500 -388.8638 -388.8638 3.1334855 1.9364889 3.6524517 3.8115159 -388.8638 0 1323600 -388.8638 -388.8638 0.093512198 0.032016102 0.12408121 0.12443929 -388.8638 0 1323700 -388.8638 -388.8638 0.067686392 0.19543733 0.0022339974 0.0053878458 -388.8638 0 1323800 -388.8638 -388.8638 -0.22245632 -0.16330542 -0.22439897 -0.27966459 -388.8638 0 1323874 -388.8638 -388.8638 -0.03829836 -0.036262896 -0.039864509 -0.038767675 -388.8638 0 Loop time of 0.446389 on 1 procs for 520 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 = -388.862170955 -388.863799453 -388.863799453 Force two-norm initial, final = 0.478616 9.03218e-05 Force max component initial, final = 0.404576 4.80936e-05 Final line search alpha, max atom move = 1 4.80936e-05 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37088 | 0.37088 | 0.37088 | 0.0 | 83.08 Neigh | 0.01769 | 0.01769 | 0.01769 | 0.0 | 3.96 Comm | 0.014104 | 0.014104 | 0.014104 | 0.0 | 3.16 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.11 Other | | 0.04313 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323874 -388.82567 -388.82567 54.984291 24.473244 -95.216197 235.69583 -388.82567 0 1323900 -388.82628 -388.82628 -34.271528 -27.231295 -24.170989 -51.4123 -388.82628 0 1324000 -388.82636 -388.82636 1.6566553 1.5533978 -0.27972219 3.6962903 -388.82636 0 1324100 -388.82636 -388.82636 -0.33326753 -0.30076015 -0.36148681 -0.33755562 -388.82636 0 1324200 -388.82636 -388.82636 -0.39577823 -0.58443208 -0.18926089 -0.41364172 -388.82636 0 1324300 -388.82636 -388.82636 -0.19853894 -0.21519091 -0.18816563 -0.19226028 -388.82636 0 1324400 -388.82636 -388.82636 -5.6792497e-06 -0.0002290971 0.0001109971 0.00010106225 -388.82636 0 1324500 -388.82636 -388.82636 5.8400389e-05 4.7432941e-05 6.754628e-05 6.0221945e-05 -388.82636 0 1324535 -388.82636 -388.82636 1.7361689e-08 -3.9477857e-08 -2.3454892e-08 1.1501781e-07 -388.82636 0 Loop time of 0.524181 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.825670578 -388.826363266 -388.826363266 Force two-norm initial, final = 0.314561 1.213e-09 Force max component initial, final = 0.284264 2.10806e-10 Final line search alpha, max atom move = 1 2.10806e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43801 | 0.43801 | 0.43801 | 0.0 | 83.56 Neigh | 0.019905 | 0.019905 | 0.019905 | 0.0 | 3.80 Comm | 0.016542 | 0.016542 | 0.016542 | 0.0 | 3.16 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.12 Other | | 0.04899 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324535 -388.80247 -388.80247 28.266673 -54.897757 -64.642422 204.3402 -388.80247 0 1324600 -388.80284 -388.80284 6.4348609 13.576569 4.7565468 0.97146631 -388.80284 0 1324700 -388.80285 -388.80285 0.767366 0.50357059 0.39020353 1.4083239 -388.80285 0 1324800 -388.80285 -388.80285 0.43594775 0.51669402 0.43398528 0.35716394 -388.80285 0 1324900 -388.80285 -388.80285 -0.0020343095 -0.018147965 -0.008651642 0.020696678 -388.80285 0 1325000 -388.80285 -388.80285 -0.0061736502 -0.0079994704 -0.0071458759 -0.0033756044 -388.80285 0 1325100 -388.80285 -388.80285 2.6987765e-05 2.8715481e-05 2.4305272e-05 2.7942543e-05 -388.80285 0 1325200 -388.80285 -388.80285 -6.6599535e-08 -2.141535e-06 6.3599822e-08 1.8781365e-06 -388.80285 0 1325300 -388.80285 -388.80285 1.0569818e-07 1.4595394e-07 8.7249286e-08 8.3891329e-08 -388.80285 0 1325353 -388.80285 -388.80285 -9.1141178e-09 -4.1734386e-09 -7.4190718e-09 -1.5749843e-08 -388.80285 0 Loop time of 0.633255 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.802465968 -388.802847366 -388.802847366 Force two-norm initial, final = 0.269154 3.3343e-11 Force max component initial, final = 0.24649 1.89945e-11 Final line search alpha, max atom move = 1 1.89945e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53813 | 0.53813 | 0.53813 | 0.0 | 84.98 Neigh | 0.01456 | 0.01456 | 0.01456 | 0.0 | 2.30 Comm | 0.019584 | 0.019584 | 0.019584 | 0.0 | 3.09 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.12 Other | | 0.06007 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1325353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325353 -388.79635 -388.79635 70.069882 13.438123 -13.886026 210.65755 -388.79635 0 1325400 -388.79664 -388.79664 -2.5024509 -2.5846156 -2.4262678 -2.4964692 -388.79664 0 1325500 -388.79667 -388.79667 0.90731241 0.80873223 0.47449974 1.4387053 -388.79667 0 1325600 -388.79667 -388.79667 1.6126959 1.4703017 0.79426765 2.5735183 -388.79667 0 1325700 -388.79667 -388.79667 0.91970476 0.62754666 0.91076052 1.2208071 -388.79667 0 1325800 -388.79667 -388.79667 0.023580594 0.15398251 0.084945532 -0.16818625 -388.79667 0 1325900 -388.79667 -388.79667 0.00034907569 0.0011230526 0.0015023072 -0.0015781327 -388.79667 0 1326000 -388.79667 -388.79667 0.0021970726 0.0034678204 0.0016737577 0.0014496396 -388.79667 0 1326015 -388.79667 -388.79667 -0.00037071814 -0.00046147107 -0.00024953375 -0.00040114961 -388.79667 0 Loop time of 0.48394 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.796354491 -388.796670111 -388.796670111 Force two-norm initial, final = 0.256497 1.28998e-06 Force max component initial, final = 0.25414 5.5683e-07 Final line search alpha, max atom move = 1 5.5683e-07 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40496 | 0.40496 | 0.40496 | 0.0 | 83.68 Neigh | 0.016812 | 0.016812 | 0.016812 | 0.0 | 3.47 Comm | 0.015538 | 0.015538 | 0.015538 | 0.0 | 3.21 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.03 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.12 Other | | 0.04591 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326015 -388.80868 -388.80868 150.31617 159.92472 46.456071 244.56771 -388.80868 0 1326100 -388.80907 -388.80907 -0.61297867 -1.086362 2.7216627 -3.4742367 -388.80907 0 1326200 -388.80907 -388.80907 -0.27415471 0.65012097 -0.27404693 -1.1985382 -388.80907 0 1326300 -388.80908 -388.80908 -0.094620471 -0.16769022 -0.091987298 -0.02418389 -388.80908 0 1326400 -388.80908 -388.80908 0.00041118598 -0.0077777502 -0.0011499129 0.010161221 -388.80908 0 1326500 -388.80908 -388.80908 0.0009656956 0.0048965907 0.00067248031 -0.0026719842 -388.80908 0 1326600 -388.80908 -388.80908 -1.1282923e-05 -1.5405751e-05 -6.0802516e-06 -1.2362766e-05 -388.80908 0 1326700 -388.80908 -388.80908 2.3993583e-09 5.068269e-09 1.4851502e-08 -1.2721696e-08 -388.80908 0 1326800 -388.80908 -388.80908 1.9134817e-08 2.2562338e-08 2.6783126e-08 8.0589868e-09 -388.80908 0 1326872 -388.80908 -388.80908 -5.2262184e-09 -1.1658303e-08 3.1343577e-10 -4.3337879e-09 -388.80908 0 Loop time of 0.673247 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808683332 -388.809075257 -388.809075257 Force two-norm initial, final = 0.358138 1.50512e-11 Force max component initial, final = 0.295098 1.40691e-11 Final line search alpha, max atom move = 1 1.40691e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56982 | 0.56982 | 0.56982 | 0.0 | 84.64 Neigh | 0.015105 | 0.015105 | 0.015105 | 0.0 | 2.24 Comm | 0.022158 | 0.022158 | 0.022158 | 0.0 | 3.29 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.12 Other | | 0.06521 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 39 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 : 1326872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326872 -388.83593 -388.83593 115.41254 113.63802 81.267801 151.3318 -388.83593 0 1326900 -388.83603 -388.83603 -7.8817448 -16.202432 0.43776438 -7.8805667 -388.83603 0 1327000 -388.83606 -388.83606 -0.20314684 0.55739781 -1.8758973 0.70905901 -388.83606 0 1327100 -388.83606 -388.83606 -0.10136201 -1.0980147 0.47394183 0.31998688 -388.83606 0 1327200 -388.83606 -388.83606 -0.022366738 0.146374 0.18069522 -0.39416944 -388.83606 0 1327300 -388.83606 -388.83606 -3.7388882e-06 -2.7833789e-05 0.00034290412 -0.000326287 -388.83606 0 1327400 -388.83606 -388.83606 2.2780513e-07 -1.7113661e-06 1.9413196e-06 4.5346189e-07 -388.83606 0 1327500 -388.83606 -388.83606 6.9738032e-08 8.3986155e-08 7.5047429e-08 5.0180511e-08 -388.83606 0 1327549 -388.83606 -388.83606 -1.3840346e-08 -1.3521609e-08 -2.0018772e-08 -7.9806576e-09 -388.83606 0 Loop time of 0.519959 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.835926042 -388.836057232 -388.836057232 Force two-norm initial, final = 0.250019 3.40969e-11 Force max component initial, final = 0.182647 2.41654e-11 Final line search alpha, max atom move = 1 2.41654e-11 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.442 | 0.442 | 0.442 | 0.0 | 85.01 Neigh | 0.009779 | 0.009779 | 0.009779 | 0.0 | 1.88 Comm | 0.0171 | 0.0171 | 0.0171 | 0.0 | 3.29 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.03 Modify | 0.0005846 | 0.0005846 | 0.0005846 | 0.0 | 0.11 Other | | 0.05036 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327549 -388.87211 -388.87211 12.657493 -53.862769 90.321994 1.5132532 -388.87211 0 1327600 -388.87235 -388.87235 0.61108415 1.5558256 -0.26977469 0.54720152 -388.87235 0 1327700 -388.87235 -388.87235 0.29078064 0.62966853 0.31293185 -0.07025845 -388.87235 0 1327800 -388.87235 -388.87235 -0.017525137 0.009015206 -0.019407871 -0.042182747 -388.87235 0 1327900 -388.87235 -388.87235 -0.017496918 -0.015497359 -0.019464268 -0.017529127 -388.87235 0 1327926 -388.87235 -388.87235 -0.0016950074 -0.00020658515 -0.0027596835 -0.0021187536 -388.87235 0 Loop time of 0.283882 on 1 procs for 377 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 = -388.872106029 -388.872352028 -388.872352028 Force two-norm initial, final = 0.139619 8.35667e-06 Force max component initial, final = 0.10903 3.3308e-06 Final line search alpha, max atom move = 1 3.3308e-06 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24264 | 0.24264 | 0.24264 | 0.0 | 85.47 Neigh | 0.0037193 | 0.0037193 | 0.0037193 | 0.0 | 1.31 Comm | 0.0095479 | 0.0095479 | 0.0095479 | 0.0 | 3.36 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.02 Modify | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.12 Other | | 0.02756 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327926 -388.91408 -388.91408 -93.491853 -190.0328 88.494236 -178.937 -388.91408 0 1328000 -388.91516 -388.91516 -4.8552281 -2.4236623 -5.8502461 -6.2917758 -388.91516 0 1328100 -388.91517 -388.91517 -0.39275758 -0.4585382 0.21739253 -0.93712707 -388.91517 0 1328200 -388.91517 -388.91517 -0.082855124 0.10330179 0.19879354 -0.5506607 -388.91517 0 1328300 -388.91517 -388.91517 0.00063563472 0.026159341 -0.059979896 0.035727459 -388.91517 0 1328400 -388.91517 -388.91517 -0.00022963615 -0.00025967656 -0.0023552399 0.001926008 -388.91517 0 1328500 -388.91517 -388.91517 1.2024993e-05 9.5916198e-05 -0.00010885217 4.901095e-05 -388.91517 0 1328600 -388.91517 -388.91517 -9.981473e-08 8.45048e-07 -6.1162381e-07 -5.3286838e-07 -388.91517 0 1328700 -388.91517 -388.91517 8.2217643e-09 1.3877618e-09 2.1685343e-08 1.5921877e-09 -388.91517 0 1328800 -388.91517 -388.91517 1.121132e-09 1.3864961e-09 7.337997e-10 1.2431001e-09 -388.91517 0 1328822 -388.91517 -388.91517 5.4684632e-09 6.4456626e-09 9.2225811e-09 7.3714598e-10 -388.91517 0 Loop time of 0.708534 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.914081237 -388.915174399 -388.915174399 Force two-norm initial, final = 0.347473 1.36841e-11 Force max component initial, final = 0.22939 1.11274e-11 Final line search alpha, max atom move = 1 1.11274e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58285 | 0.58285 | 0.58285 | 0.0 | 82.26 Neigh | 0.034115 | 0.034115 | 0.034115 | 0.0 | 4.81 Comm | 0.024137 | 0.024137 | 0.024137 | 0.0 | 3.41 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.11 Other | | 0.0665 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 1328822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328822 -388.96362 -388.96362 -164.40539 -230.44929 78.57014 -341.337 -388.96362 0 1328900 -388.96609 -388.96609 -11.125138 -28.684767 7.9053704 -12.596016 -388.96609 0 1329000 -388.96612 -388.96612 7.0922863 8.6760087 6.5230505 6.0777997 -388.96612 0 1329100 -388.96613 -388.96613 -0.42720513 -0.10523489 -0.33194309 -0.8444374 -388.96613 0 1329200 -388.96613 -388.96613 -0.57151404 -1.1259967 -1.2183002 0.62975481 -388.96613 0 1329300 -388.96613 -388.96613 0.28381886 0.19508796 0.404386 0.25198262 -388.96613 0 1329400 -388.96613 -388.96613 -0.22395233 -0.23171187 -0.51667227 0.076527139 -388.96613 0 1329500 -388.96613 -388.96613 0.0025073769 -0.020587479 0.075952202 -0.047842592 -388.96613 0 1329600 -388.96613 -388.96613 -5.750201e-06 6.2391515e-05 5.3182982e-06 -8.4960416e-05 -388.96613 0 1329700 -388.96613 -388.96613 -1.2604101e-06 -6.7892871e-07 -1.7315429e-06 -1.3707587e-06 -388.96613 0 1329739 -388.96613 -388.96613 3.3001356e-09 4.5595121e-09 8.4514688e-09 -3.1105739e-09 -388.96613 0 Loop time of 0.756396 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.963618152 -388.966129085 -388.966129085 Force two-norm initial, final = 0.525359 1.76539e-11 Force max component initial, final = 0.411941 1.01928e-11 Final line search alpha, max atom move = 1 1.01928e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61783 | 0.61783 | 0.61783 | 0.0 | 81.68 Neigh | 0.040343 | 0.040343 | 0.040343 | 0.0 | 5.33 Comm | 0.025631 | 0.025631 | 0.025631 | 0.0 | 3.39 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.03 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.12 Other | | 0.0715 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 87 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 : 1329739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329739 -389.0238 -389.0238 -173.01142 -168.7085 67.390239 -417.716 -389.0238 0 1329800 -389.02709 -389.02709 0.82726648 18.094837 -9.0640741 -6.5489637 -389.02709 0 1329900 -389.02719 -389.02719 0.12155279 -0.041909485 1.0569723 -0.65040444 -389.02719 0 1330000 -389.02719 -389.02719 -0.019127127 -0.029494781 -0.020533434 -0.0073531652 -389.02719 0 1330100 -389.02719 -389.02719 -1.0763715e-05 -3.94626e-05 -1.4935404e-05 2.210686e-05 -389.02719 0 1330200 -389.02719 -389.02719 -2.4873981e-07 5.2626298e-06 6.6703921e-06 -1.2679241e-05 -389.02719 0 1330300 -389.02719 -389.02719 -3.3088618e-10 -1.2913661e-10 1.7794825e-10 -1.0414702e-09 -389.02719 0 1330387 -389.02719 -389.02719 1.6925749e-08 1.7953642e-08 1.0625561e-08 2.2198045e-08 -389.02719 0 Loop time of 0.541822 on 1 procs for 648 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.023795253 -389.027187429 -389.027187429 Force two-norm initial, final = 0.574181 3.68809e-11 Force max component initial, final = 0.503943 2.6784e-11 Final line search alpha, max atom move = 1 2.6784e-11 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43445 | 0.43445 | 0.43445 | 0.0 | 80.18 Neigh | 0.037769 | 0.037769 | 0.037769 | 0.0 | 6.97 Comm | 0.018646 | 0.018646 | 0.018646 | 0.0 | 3.44 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.03 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.12 Other | | 0.05017 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1330387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330387 -389.09359 -389.09359 -168.97395 -97.666682 53.694134 -462.94929 -389.09359 0 1330400 -389.09696 -389.09696 91.48856 18.458571 182.65124 73.355868 -389.09696 0 1330500 -389.09755 -389.09755 7.4015254 12.282566 4.7129206 5.2090898 -389.09755 0 1330600 -389.09757 -389.09757 -0.96611893 -0.26297051 -0.63504375 -2.0003425 -389.09757 0 1330700 -389.09757 -389.09757 -0.041720156 -0.10715653 -0.21891782 0.20091389 -389.09757 0 1330800 -389.09757 -389.09757 -0.0012485496 -0.0029204444 -0.0018139514 0.00098874711 -389.09757 0 1330900 -389.09757 -389.09757 -5.291879e-05 -2.4406344e-05 -9.3322312e-05 -4.1027714e-05 -389.09757 0 1331000 -389.09757 -389.09757 -7.0651778e-07 -5.6569306e-07 -7.3289619e-07 -8.2096409e-07 -389.09757 0 1331100 -389.09757 -389.09757 -2.3433748e-09 -2.0471293e-09 -4.6113668e-10 -4.5218583e-09 -389.09757 0 1331162 -389.09757 -389.09757 -8.9748208e-10 -8.7366082e-10 5.1879459e-11 -1.8706649e-09 -389.09757 0 Loop time of 0.626009 on 1 procs for 775 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 = -389.093591321 -389.097567299 -389.097567299 Force two-norm initial, final = 0.603629 3.57152e-12 Force max component initial, final = 0.558318 2.25651e-12 Final line search alpha, max atom move = 1 2.25651e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50608 | 0.50608 | 0.50608 | 0.0 | 80.84 Neigh | 0.03967 | 0.03967 | 0.03967 | 0.0 | 6.34 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 3.44 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.11 Other | | 0.05792 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1331162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331162 -389.16866 -389.16866 -148.43689 -18.944175 41.017772 -467.38426 -389.16866 0 1331200 -389.17215 -389.17215 24.605624 39.36255 11.363455 23.090869 -389.17215 0 1331300 -389.17231 -389.17231 -2.1335973 -1.7528311 -1.3678298 -3.2801311 -389.17231 0 1331400 -389.17231 -389.17231 -0.42170487 -0.41957607 -0.95268674 0.10714821 -389.17231 0 1331500 -389.17231 -389.17231 0.11808802 0.62852625 0.13795274 -0.41221492 -389.17231 0 1331600 -389.17231 -389.17231 -0.030426024 -0.10357877 0.01398615 -0.0016854493 -389.17231 0 1331700 -389.17231 -389.17231 -0.00045034394 -0.001573649 -0.00035981616 0.00058243335 -389.17231 0 1331800 -389.17231 -389.17231 -0.00032587468 0.0013094326 -0.0010994651 -0.0011875915 -389.17231 0 1331874 -389.17231 -389.17231 -1.520653e-07 -9.2469772e-06 1.0870114e-05 -2.0793331e-06 -389.17231 0 Loop time of 0.548326 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.168657582 -389.172309493 -389.172309493 Force two-norm initial, final = 0.594581 3.3503e-08 Force max component initial, final = 0.56349 1.30996e-08 Final line search alpha, max atom move = 1 1.30996e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44625 | 0.44625 | 0.44625 | 0.0 | 81.38 Neigh | 0.029579 | 0.029579 | 0.029579 | 0.0 | 5.39 Comm | 0.018691 | 0.018691 | 0.018691 | 0.0 | 3.41 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.12 Other | | 0.05301 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1331874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331874 -389.24045 -389.24045 -120.9401 46.554412 40.953778 -450.32849 -389.24045 0 1331900 -389.24311 -389.24311 40.657844 -1.3023521 12.036019 111.23986 -389.24311 0 1332000 -389.24331 -389.24331 -1.5064378 -2.0518968 -2.7693151 0.30189861 -389.24331 0 1332100 -389.24331 -389.24331 0.00018277955 -2.9641026 0.0094962784 2.9551547 -389.24331 0 1332200 -389.24331 -389.24331 0.26216771 0.4440796 0.10527546 0.23714805 -389.24331 0 1332300 -389.24331 -389.24331 -0.038113643 -0.035232368 -0.040662011 -0.038446549 -389.24331 0 1332400 -389.24331 -389.24331 -0.00014228938 -0.0009142361 0.00024065199 0.00024671596 -389.24331 0 1332500 -389.24331 -389.24331 -2.6096588e-06 -2.9500224e-06 -2.3793299e-06 -2.499624e-06 -389.24331 0 1332600 -389.24331 -389.24331 -1.4166921e-08 3.3182842e-08 -3.6644588e-08 -3.9039016e-08 -389.24331 0 1332700 -389.24331 -389.24331 1.5636299e-09 3.2833158e-09 9.9111169e-10 4.164621e-10 -389.24331 0 1332708 -389.24331 -389.24331 1.3537146e-10 1.4620452e-10 -2.3373377e-09 2.5972475e-09 -389.24331 0 Loop time of 0.67154 on 1 procs for 834 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.24044624 -389.2433143 -389.2433143 Force two-norm initial, final = 0.570041 5.37001e-12 Force max component initial, final = 0.542794 3.13169e-12 Final line search alpha, max atom move = 1 3.13169e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55274 | 0.55274 | 0.55274 | 0.0 | 82.31 Neigh | 0.030671 | 0.030671 | 0.030671 | 0.0 | 4.57 Comm | 0.02201 | 0.02201 | 0.02201 | 0.0 | 3.28 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.03 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.13 Other | | 0.06504 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332708 -389.30116 -389.30116 -105.35668 77.706398 24.678048 -418.45447 -389.30116 0 1332800 -389.30316 -389.30316 12.346393 18.409648 9.9749472 8.6545825 -389.30316 0 1332900 -389.30321 -389.30321 -2.9839555 -7.0513241 -5.0946572 3.1941147 -389.30321 0 1333000 -389.30322 -389.30322 -0.63394028 -0.1180023 -0.063087798 -1.7207307 -389.30322 0 1333100 -389.30322 -389.30322 0.19984975 0.1620794 0.2284093 0.20906053 -389.30322 0 1333200 -389.30322 -389.30322 0.0085551528 0.017378406 0.01049655 -0.0022094984 -389.30322 0 1333300 -389.30322 -389.30322 0.030021679 -0.02801204 0.079453896 0.038623181 -389.30322 0 1333400 -389.30322 -389.30322 0.039195639 0.015481585 0.047070701 0.055034629 -389.30322 0 1333500 -389.30322 -389.30322 4.6346582e-05 1.8202213e-05 3.5717931e-05 8.5119603e-05 -389.30322 0 1333600 -389.30322 -389.30322 8.1426505e-08 5.175917e-07 -1.5712439e-06 1.2979317e-06 -389.30322 0 1333700 -389.30322 -389.30322 -5.0567439e-08 -1.5516218e-08 2.2372517e-08 -1.5855862e-07 -389.30322 0 1333800 -389.30322 -389.30322 -8.1707764e-09 -1.0323221e-08 -7.729952e-09 -6.4591566e-09 -389.30322 0 1333836 -389.30322 -389.30322 -1.4826062e-10 5.640962e-10 -1.1128826e-09 1.0400449e-10 -389.30322 0 Loop time of 0.936655 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.301160463 -389.30321916 -389.30321916 Force two-norm initial, final = 0.528616 2.31563e-12 Force max component initial, final = 0.504281 1.34077e-12 Final line search alpha, max atom move = 1 1.34077e-12 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72159 | 0.72159 | 0.72159 | 0.0 | 77.04 Neigh | 0.096931 | 0.096931 | 0.096931 | 0.0 | 10.35 Comm | 0.032696 | 0.032696 | 0.032696 | 0.0 | 3.49 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.11 Other | | 0.08424 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1333836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333836 -389.34512 -389.34512 -104.28937 54.951964 -4.2424405 -363.57764 -389.34512 0 1333900 -389.34639 -389.34639 3.5600942 3.4395186 5.1133862 2.1273778 -389.34639 0 1334000 -389.34641 -389.34641 1.024771 0.06264855 1.9373878 1.0742767 -389.34641 0 1334100 -389.34641 -389.34641 0.20562171 0.071236871 0.21681135 0.32881692 -389.34641 0 1334200 -389.34641 -389.34641 -0.028977567 -0.036353521 -0.020328176 -0.030251005 -389.34641 0 1334300 -389.34641 -389.34641 -0.00022924834 -0.00017691468 -0.0002500774 -0.00026075294 -389.34641 0 1334400 -389.34641 -389.34641 1.3853602e-08 -5.3242407e-08 -1.6517455e-08 1.1132067e-07 -389.34641 0 1334500 -389.34641 -389.34641 -1.2075997e-09 -3.2931438e-09 3.04108e-09 -3.3707353e-09 -389.34641 0 1334528 -389.34641 -389.34641 -2.4196279e-09 -4.4437608e-09 3.1649949e-09 -5.9801178e-09 -389.34641 0 Loop time of 0.539448 on 1 procs for 692 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345115393 -389.346412261 -389.346412261 Force two-norm initial, final = 0.451751 1.16305e-11 Force max component initial, final = 0.43808 7.20783e-12 Final line search alpha, max atom move = 1 7.20783e-12 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44143 | 0.44143 | 0.44143 | 0.0 | 81.83 Neigh | 0.028606 | 0.028606 | 0.028606 | 0.0 | 5.30 Comm | 0.017632 | 0.017632 | 0.017632 | 0.0 | 3.27 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.00058651 | 0.00058651 | 0.00058651 | 0.0 | 0.11 Other | | 0.05106 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334528 -389.36967 -389.36967 -106.16741 -0.18953333 -34.728608 -283.58409 -389.36967 0 1334600 -389.37028 -389.37028 -4.2998054 -23.824135 -1.8809488 12.805668 -389.37028 0 1334700 -389.3703 -389.3703 0.21819898 0.19826428 0.22655465 0.22977801 -389.3703 0 1334800 -389.3703 -389.3703 -0.028690263 -0.061677415 -0.0048990547 -0.019494319 -389.3703 0 1334900 -389.3703 -389.3703 -0.00030735899 -0.00083628925 -0.012018592 0.011932805 -389.3703 0 1335000 -389.3703 -389.3703 -2.9360597e-06 -3.0436469e-05 -0.00011348131 0.0001351096 -389.3703 0 1335100 -389.3703 -389.3703 -5.1466062e-09 6.3393077e-08 -6.1001934e-08 -1.7830961e-08 -389.3703 0 1335170 -389.3703 -389.3703 -1.8860118e-08 -1.124754e-08 -1.2009894e-08 -3.3322919e-08 -389.3703 0 Loop time of 0.510821 on 1 procs for 642 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 = -389.369673836 -389.370299246 -389.370299246 Force two-norm initial, final = 0.347816 4.67908e-11 Force max component initial, final = 0.341641 4.0153e-11 Final line search alpha, max atom move = 1 4.0153e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41498 | 0.41498 | 0.41498 | 0.0 | 81.24 Neigh | 0.029955 | 0.029955 | 0.029955 | 0.0 | 5.86 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 3.30 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.11 Other | | 0.04838 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335170 -389.37374 -389.37374 -101.3715 -48.372149 -63.337803 -192.40456 -389.37374 0 1335200 -389.3739 -389.3739 0.38953089 -4.3570662 5.6486719 -0.12301307 -389.3739 0 1335300 -389.37393 -389.37393 6.9081913 6.1116874 5.0115131 9.6013732 -389.37393 0 1335400 -389.37393 -389.37393 -0.17366587 0.39774947 -0.23238181 -0.68636527 -389.37393 0 1335500 -389.37393 -389.37393 -0.84035599 -0.83775006 -1.0924584 -0.59085955 -389.37393 0 1335600 -389.37393 -389.37393 0.0064874288 -0.037144772 0.074650514 -0.018043456 -389.37393 0 1335700 -389.37393 -389.37393 0.013044844 0.010550538 0.015377816 0.013206179 -389.37393 0 1335800 -389.37393 -389.37393 0.00026447462 -0.0015514127 0.0016302415 0.00071459502 -389.37393 0 1335900 -389.37393 -389.37393 -8.2711056e-07 1.6713419e-05 1.4084415e-05 -3.3279165e-05 -389.37393 0 1336000 -389.37393 -389.37393 -1.2310215e-07 -1.0619852e-07 -1.325511e-07 -1.3055684e-07 -389.37393 0 1336100 -389.37393 -389.37393 4.3821176e-09 6.7818302e-09 3.2999861e-09 3.0645366e-09 -389.37393 0 1336200 -389.37393 -389.37393 7.0211048e-10 1.5055727e-09 -4.0033876e-10 1.0010975e-09 -389.37393 0 1336215 -389.37393 -389.37393 -2.6997197e-09 -1.2515174e-09 -3.321361e-09 -3.5262806e-09 -389.37393 0 Loop time of 0.819177 on 1 procs for 1045 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.373738186 -389.373930839 -389.373930839 Force two-norm initial, final = 0.251782 6.17831e-12 Force max component initial, final = 0.231758 4.2478e-12 Final line search alpha, max atom move = 1 4.2478e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67877 | 0.67877 | 0.67877 | 0.0 | 82.86 Neigh | 0.032776 | 0.032776 | 0.032776 | 0.0 | 4.00 Comm | 0.02676 | 0.02676 | 0.02676 | 0.0 | 3.27 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.03 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.12 Other | | 0.07966 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336215 -389.35523 -389.35523 -62.511428 -87.952272 -78.958225 -20.623787 -389.35523 0 1336300 -389.35541 -389.35541 -0.13007021 -0.17542829 -0.13304961 -0.081732724 -389.35541 0 1336400 -389.35541 -389.35541 -0.0095732346 -0.017585533 0.0089412699 -0.02007544 -389.35541 0 1336445 -389.35541 -389.35541 1.697639e-05 0.00035261204 0.00017612198 -0.00047780485 -389.35541 0 Loop time of 0.171332 on 1 procs for 230 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355232088 -389.35541253 -389.35541253 Force two-norm initial, final = 0.154728 1.31052e-06 Force max component initial, final = 0.105927 5.75391e-07 Final line search alpha, max atom move = 1 5.75391e-07 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14621 | 0.14621 | 0.14621 | 0.0 | 85.34 Neigh | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 1.67 Comm | 0.0053747 | 0.0053747 | 0.0053747 | 0.0 | 3.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.12 Other | | 0.01664 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336445 -389.31396 -389.31396 -25.707846 -125.88492 -86.596735 135.35812 -389.31396 0 1336500 -389.31473 -389.31473 -1.4891125 -2.4641425 2.6807975 -4.6839925 -389.31473 0 1336600 -389.31474 -389.31474 0.0064632816 -0.01280334 0.0038894043 0.02830378 -389.31474 0 1336700 -389.31474 -389.31474 -0.0027371344 -0.0025605051 -0.025557331 0.019906433 -389.31474 0 1336800 -389.31474 -389.31474 -1.7341659e-06 -2.5436188e-06 -6.6448177e-07 -1.9943971e-06 -389.31474 0 1336900 -389.31474 -389.31474 -5.4488331e-07 -6.1809913e-07 -4.4644255e-07 -5.7010823e-07 -389.31474 0 1336945 -389.31474 -389.31474 4.6321788e-08 6.4972434e-08 7.4336934e-08 -3.4400287e-10 -389.31474 0 Loop time of 0.377092 on 1 procs for 500 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.313960538 -389.314735341 -389.314735341 Force two-norm initial, final = 0.267713 1.19648e-10 Force max component initial, final = 0.163009 8.95251e-11 Final line search alpha, max atom move = 1 8.95251e-11 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31796 | 0.31796 | 0.31796 | 0.0 | 84.32 Neigh | 0.010132 | 0.010132 | 0.010132 | 0.0 | 2.69 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 3.18 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.11 Other | | 0.03646 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336945 -389.25404 -389.25404 21.673446 -107.68486 -77.797495 250.5027 -389.25404 0 1337000 -389.25568 -389.25568 25.698865 37.763946 31.431372 7.9012753 -389.25568 0 1337100 -389.2557 -389.2557 0.57850513 0.57715639 0.42416608 0.73419292 -389.2557 0 1337200 -389.2557 -389.2557 0.81458949 0.65573707 1.1124315 0.67559988 -389.2557 0 1337300 -389.2557 -389.2557 -1.7184021 -1.6535817 -1.8401355 -1.6614891 -389.2557 0 1337400 -389.2557 -389.2557 0.022459192 0.026826294 0.014628945 0.025922338 -389.2557 0 1337500 -389.2557 -389.2557 -0.00048677932 -0.0025179342 0.00087039755 0.00018719872 -389.2557 0 1337600 -389.2557 -389.2557 2.7910654e-06 -3.2132912e-05 3.3351239e-05 7.154869e-06 -389.2557 0 1337700 -389.2557 -389.2557 -1.5332773e-06 -3.9794172e-06 3.1522699e-07 -9.3564171e-07 -389.2557 0 1337800 -389.2557 -389.2557 5.2452879e-09 1.0945735e-08 -2.5765e-09 7.3666291e-09 -389.2557 0 1337867 -389.2557 -389.2557 -1.3165585e-08 -2.8785019e-09 -2.2313169e-08 -1.4305085e-08 -389.2557 0 Loop time of 0.68824 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25403961 -389.255696478 -389.255696478 Force two-norm initial, final = 0.374034 3.41679e-11 Force max component initial, final = 0.301666 2.68733e-11 Final line search alpha, max atom move = 1 2.68733e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58219 | 0.58219 | 0.58219 | 0.0 | 84.59 Neigh | 0.013717 | 0.013717 | 0.013717 | 0.0 | 1.99 Comm | 0.022253 | 0.022253 | 0.022253 | 0.0 | 3.23 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.12 Other | | 0.06906 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1337867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337867 -389.18202 -389.18202 52.24976 -90.517387 -59.396203 306.66287 -389.18202 0 1337900 -389.18437 -389.18437 -1.9880546 3.3918609 -3.532352 -5.8236727 -389.18437 0 1338000 -389.18444 -389.18444 0.52358642 0.15189303 1.0361543 0.38271194 -389.18444 0 1338100 -389.18444 -389.18444 -0.01033416 0.034057691 -0.029641283 -0.035418888 -389.18444 0 1338200 -389.18444 -389.18444 -0.00048033319 0.0019992632 -0.0011791551 -0.0022611077 -389.18444 0 1338300 -389.18444 -389.18444 1.3129861e-08 1.8023964e-08 1.1825678e-07 -9.6891161e-08 -389.18444 0 1338400 -389.18444 -389.18444 1.7554825e-08 -3.6820178e-09 5.3965555e-08 2.3809379e-09 -389.18444 0 1338500 -389.18444 -389.18444 1.7396801e-09 1.7803431e-09 1.911876e-09 1.5268212e-09 -389.18444 0 1338568 -389.18444 -389.18444 -8.5830572e-10 3.3452587e-10 -1.516586e-09 -1.392857e-09 -389.18444 0 Loop time of 0.555113 on 1 procs for 701 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 = -389.182020367 -389.184441409 -389.184441409 Force two-norm initial, final = 0.433312 2.77094e-12 Force max component initial, final = 0.369308 1.82666e-12 Final line search alpha, max atom move = 1 1.82666e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46048 | 0.46048 | 0.46048 | 0.0 | 82.95 Neigh | 0.024241 | 0.024241 | 0.024241 | 0.0 | 4.37 Comm | 0.017613 | 0.017613 | 0.017613 | 0.0 | 3.17 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.12 Other | | 0.05201 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1338568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338568 -389.10536 -389.10536 82.756488 -42.950312 -55.258112 346.47789 -389.10536 0 1338600 -389.10821 -389.10821 80.621579 66.004567 104.4773 71.382867 -389.10821 0 1338700 -389.10829 -389.10829 -0.99617346 -0.9194574 -1.0816977 -0.98736525 -389.10829 0 1338800 -389.10829 -389.10829 0.10738766 0.21760493 0.14562217 -0.041064122 -389.10829 0 1338900 -389.10829 -389.10829 0.0045753243 -0.0026785575 0.0017693399 0.01463519 -389.10829 0 1339000 -389.10829 -389.10829 -7.0774753e-06 -1.4509248e-05 -3.6605148e-06 -3.062663e-06 -389.10829 0 1339100 -389.10829 -389.10829 -2.0255366e-08 -2.4218313e-08 -1.9505024e-08 -1.7042761e-08 -389.10829 0 1339200 -389.10829 -389.10829 -1.0552226e-09 -2.1664835e-09 1.1730304e-09 -2.1722146e-09 -389.10829 0 1339230 -389.10829 -389.10829 4.93308e-10 8.035608e-10 1.9325651e-10 4.8310671e-10 -389.10829 0 Loop time of 0.528809 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 = -389.10536353 -389.108287971 -389.108287971 Force two-norm initial, final = 0.471199 1.83647e-12 Force max component initial, final = 0.417289 9.68023e-13 Final line search alpha, max atom move = 1 9.68023e-13 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43539 | 0.43539 | 0.43539 | 0.0 | 82.33 Neigh | 0.025927 | 0.025927 | 0.025927 | 0.0 | 4.90 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 3.23 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.03 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.11 Other | | 0.04966 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1339230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339230 -389.16294 -389.16294 -136.69296 -0.99354002 -66.401243 -342.68409 -389.16294 0 1339300 -389.16453 -389.16453 -0.12571738 0.47910456 -0.62888797 -0.22736873 -389.16453 0 1339400 -389.16453 -389.16453 -0.56793697 -0.36779614 -1.2955139 -0.040500836 -389.16453 0 1339500 -389.16454 -389.16454 -1.2841996 -0.82174318 -2.6656872 -0.36516846 -389.16454 0 1339600 -389.16454 -389.16454 -0.25287239 -0.27732616 -0.24067567 -0.24061533 -389.16454 0 1339700 -389.16454 -389.16454 0.0081364917 0.009698098 0.0059897603 0.0087216167 -389.16454 0 1339800 -389.16454 -389.16454 4.4872882e-06 -9.2665423e-06 2.5807116e-06 2.0147695e-05 -389.16454 0 1339845 -389.16454 -389.16454 -1.290655e-05 -1.6849962e-05 -6.7038483e-06 -1.5165838e-05 -389.16454 0 Loop time of 0.476996 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.162940452 -389.164535724 -389.164535724 Force two-norm initial, final = 0.439109 2.85897e-08 Force max component initial, final = 0.412778 2.02898e-08 Final line search alpha, max atom move = 1 2.02898e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39797 | 0.39797 | 0.39797 | 0.0 | 83.43 Neigh | 0.01857 | 0.01857 | 0.01857 | 0.0 | 3.89 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 3.17 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.11 Other | | 0.04466 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1339845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339845 -389.09093 -389.09093 120.86947 44.524414 -62.847504 380.93149 -389.09093 0 1339900 -389.09375 -389.09375 4.8680818 11.342847 -2.5697245 5.8311232 -389.09375 0 1340000 -389.0938 -389.0938 1.2281828 0.92280598 1.6669016 1.0948409 -389.0938 0 1340100 -389.0938 -389.0938 0.12798226 0.010008072 0.13006627 0.24387244 -389.0938 0 1340200 -389.0938 -389.0938 0.013735571 0.10920619 0.24228957 -0.31028904 -389.0938 0 1340300 -389.0938 -389.0938 0.0028194393 0.040622912 -0.036368011 0.0042034171 -389.0938 0 1340400 -389.0938 -389.0938 8.6544874e-05 0.00021274308 6.561509e-05 -1.8723546e-05 -389.0938 0 1340500 -389.0938 -389.0938 4.533306e-05 2.874223e-05 7.5293516e-05 3.1963434e-05 -389.0938 0 1340600 -389.0938 -389.0938 3.2799763e-06 2.7130466e-06 2.95649e-06 4.1703921e-06 -389.0938 0 1340700 -389.0938 -389.0938 2.6262125e-08 3.6385821e-08 2.5949282e-08 1.6451271e-08 -389.0938 0 1340741 -389.0938 -389.0938 1.9994627e-09 -3.4767562e-09 5.1740493e-10 8.9577392e-09 -389.0938 0 Loop time of 0.716686 on 1 procs for 896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.090932012 -389.093804887 -389.093804887 Force two-norm initial, final = 0.505733 1.23869e-11 Force max component initial, final = 0.458755 1.0786e-11 Final line search alpha, max atom move = 1 1.0786e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58901 | 0.58901 | 0.58901 | 0.0 | 82.19 Neigh | 0.036612 | 0.036612 | 0.036612 | 0.0 | 5.11 Comm | 0.023243 | 0.023243 | 0.023243 | 0.0 | 3.24 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.12 Other | | 0.06683 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1340741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340741 -389.02725 -389.02725 156.8851 140.34446 -76.028118 406.33896 -389.02725 0 1340800 -389.0298 -389.0298 -12.310765 -7.7712827 -13.384171 -15.776842 -389.0298 0 1340900 -389.02985 -389.02985 1.2506789 1.2037028 0.53070602 2.0176279 -389.02985 0 1341000 -389.02985 -389.02985 0.55555314 1.0673467 0.48088321 0.11842956 -389.02985 0 1341100 -389.02985 -389.02985 -0.011672848 0.084693676 -0.020205494 -0.099506725 -389.02985 0 1341200 -389.02985 -389.02985 2.654819e-05 -0.00028282876 0.0013407337 -0.00097826036 -389.02985 0 1341300 -389.02985 -389.02985 -1.1983501e-07 -6.5592267e-07 -5.0353793e-07 7.9995558e-07 -389.02985 0 1341364 -389.02985 -389.02985 2.5395972e-09 4.4353404e-09 -2.0683987e-10 3.3902912e-09 -389.02985 0 Loop time of 0.536145 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 = -389.027247986 -389.029851801 -389.029851801 Force two-norm initial, final = 0.552381 2.10466e-11 Force max component initial, final = 0.489454 5.34322e-12 Final line search alpha, max atom move = 1 5.34322e-12 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43345 | 0.43345 | 0.43345 | 0.0 | 80.85 Neigh | 0.033195 | 0.033195 | 0.033195 | 0.0 | 6.19 Comm | 0.018118 | 0.018118 | 0.018118 | 0.0 | 3.38 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.11 Other | | 0.05066 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1341364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341364 -388.97408 -388.97408 154.10939 169.70482 -78.999335 371.6227 -388.97408 0 1341400 -388.97578 -388.97578 34.553698 50.059825 28.105486 25.495783 -388.97578 0 1341500 -388.97589 -388.97589 -1.2963668 0.42626162 -3.1691072 -1.1462549 -388.97589 0 1341600 -388.97589 -388.97589 -0.78149898 -0.97072734 -0.55810198 -0.81566762 -388.97589 0 1341700 -388.97589 -388.97589 -0.79484668 -0.81940677 -0.57717923 -0.98795405 -388.97589 0 1341800 -388.97589 -388.97589 -0.050870105 0.2620247 0.054875505 -0.46951052 -388.97589 0 1341900 -388.97589 -388.97589 -0.028814671 -0.031709579 -0.14176798 0.087033545 -388.97589 0 1342000 -388.97589 -388.97589 -0.03864611 -0.10309478 0.07364824 -0.086491786 -388.97589 0 1342100 -388.97589 -388.97589 0.072820727 0.094329982 0.037284391 0.086847807 -388.97589 0 1342200 -388.97589 -388.97589 2.2963652e-05 -0.00016458914 -4.4947851e-05 0.00027842795 -388.97589 0 1342300 -388.97589 -388.97589 4.3154084e-06 4.7822059e-06 1.3401619e-05 -5.2375998e-06 -388.97589 0 1342400 -388.97589 -388.97589 -3.5008964e-09 -4.7701225e-09 -4.0969753e-09 -1.6355913e-09 -388.97589 0 1342500 -388.97589 -388.97589 1.1136946e-08 -2.7338859e-09 2.2155645e-08 1.398908e-08 -388.97589 0 1342547 -388.97589 -388.97589 -4.154855e-09 -2.5864509e-09 -6.0490268e-09 -3.8290872e-09 -388.97589 0 Loop time of 0.896888 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.974081074 -388.975891904 -388.975891904 Force two-norm initial, final = 0.517654 1.08035e-11 Force max component initial, final = 0.447761 7.29261e-12 Final line search alpha, max atom move = 1 7.29261e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75975 | 0.75975 | 0.75975 | 0.0 | 84.71 Neigh | 0.023443 | 0.023443 | 0.023443 | 0.0 | 2.61 Comm | 0.027943 | 0.027943 | 0.027943 | 0.0 | 3.12 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.12 Other | | 0.08447 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342547 -388.93203 -388.93203 107.3432 96.298365 -69.015077 294.74633 -388.93203 0 1342600 -388.93293 -388.93293 -2.1998781 -4.580368 -3.1276719 1.1084054 -388.93293 0 1342700 -388.93297 -388.93297 0.68685898 1.8418471 -1.0998666 1.3185965 -388.93297 0 1342800 -388.93297 -388.93297 0.034913242 0.024511739 0.061420194 0.018807793 -388.93297 0 1342812 -388.93297 -388.93297 0.033507291 0.039558367 0.05041468 0.010548826 -388.93297 0 Loop time of 0.216866 on 1 procs for 265 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 = -388.932032642 -388.932973357 -388.932973357 Force two-norm initial, final = 0.391667 9.4647e-05 Force max component initial, final = 0.355233 6.07878e-05 Final line search alpha, max atom move = 1 6.07878e-05 Iterations, force evaluations = 265 530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17126 | 0.17126 | 0.17126 | 0.0 | 78.97 Neigh | 0.018898 | 0.018898 | 0.018898 | 0.0 | 8.71 Comm | 0.0072942 | 0.0072942 | 0.0072942 | 0.0 | 3.36 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.02 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.11 Other | | 0.01912 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342812 -388.90247 -388.90247 56.361651 -11.638146 -45.314554 226.03765 -388.90247 0 1342900 -388.90287 -388.90287 0.70725251 -3.3479097 -0.74652597 6.2161932 -388.90287 0 1343000 -388.90287 -388.90287 -1.7680525 -1.7847456 -1.8442261 -1.6751859 -388.90287 0 1343100 -388.90287 -388.90287 -0.080008113 -0.24559351 -0.11042421 0.11599338 -388.90287 0 1343200 -388.90287 -388.90287 0.10771307 -0.049274204 0.31132286 0.061090551 -388.90287 0 1343300 -388.90287 -388.90287 0.00028859263 0.0022875027 0.0020364169 -0.0034581418 -388.90287 0 1343400 -388.90287 -388.90287 3.3366025e-05 8.3272478e-05 -4.1111967e-05 5.7937563e-05 -388.90287 0 1343500 -388.90287 -388.90287 1.6054455e-08 2.2601394e-08 7.5908573e-08 -5.0346602e-08 -388.90287 0 1343600 -388.90287 -388.90287 1.0468856e-08 3.5810309e-08 -3.7260896e-09 -6.7765162e-10 -388.90287 0 1343614 -388.90287 -388.90287 -1.6095528e-08 -1.5653902e-08 -1.5738211e-08 -1.689447e-08 -388.90287 0 Loop time of 0.652022 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.902473509 -388.902873379 -388.902873379 Force two-norm initial, final = 0.281277 3.4159e-11 Force max component initial, final = 0.272481 2.03622e-11 Final line search alpha, max atom move = 1 2.03622e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54015 | 0.54015 | 0.54015 | 0.0 | 82.84 Neigh | 0.027482 | 0.027482 | 0.027482 | 0.0 | 4.21 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 3.22 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.12 Other | | 0.06251 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343614 -388.88719 -388.88719 69.808339 -14.093745 -15.579303 239.09807 -388.88719 0 1343700 -388.88753 -388.88753 -2.0739632 -8.0368648 -2.2349818 4.0499569 -388.88753 0 1343800 -388.88754 -388.88754 -0.33522563 -0.26574314 -0.52142735 -0.21850642 -388.88754 0 1343900 -388.88754 -388.88754 -0.00014841408 0.02261514 0.010391563 -0.033451945 -388.88754 0 1344000 -388.88754 -388.88754 0.00023929397 0.0015397963 -0.0037949678 0.0029730534 -388.88754 0 1344100 -388.88754 -388.88754 4.106312e-06 -5.2754068e-05 8.1119794e-05 -1.6046791e-05 -388.88754 0 1344200 -388.88754 -388.88754 3.314107e-08 2.6366076e-08 2.6416629e-08 4.6640504e-08 -388.88754 0 1344300 -388.88754 -388.88754 5.550553e-08 4.823124e-08 5.7597386e-08 6.0687965e-08 -388.88754 0 1344331 -388.88754 -388.88754 -1.3552364e-09 -7.1988619e-10 -1.916917e-09 -1.428906e-09 -388.88754 0 Loop time of 0.542463 on 1 procs for 717 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 = -388.887193797 -388.887538434 -388.887538434 Force two-norm initial, final = 0.290844 3.33938e-12 Force max component initial, final = 0.288261 2.31162e-12 Final line search alpha, max atom move = 1 2.31162e-12 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45761 | 0.45761 | 0.45761 | 0.0 | 84.36 Neigh | 0.013757 | 0.013757 | 0.013757 | 0.0 | 2.54 Comm | 0.01751 | 0.01751 | 0.01751 | 0.0 | 3.23 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.13 Other | | 0.05277 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 35 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1344331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344331 -388.88656 -388.88656 139.75481 98.724182 24.270627 296.26962 -388.88656 0 1344400 -388.88707 -388.88707 -5.022559 -3.6804614 -5.4204314 -5.9667844 -388.88707 0 1344500 -388.88709 -388.88709 -0.086483128 -0.23250987 0.085331328 -0.11227084 -388.88709 0 1344600 -388.88709 -388.88709 0.016749356 0.045058112 0.026869199 -0.021679244 -388.88709 0 1344700 -388.88709 -388.88709 0.00052538658 -0.0026951233 -0.0024884956 0.0067597786 -388.88709 0 1344800 -388.88709 -388.88709 0.00017903016 0.00015346982 2.8865782e-05 0.00035475488 -388.88709 0 1344900 -388.88709 -388.88709 3.9408441e-08 3.0955647e-06 8.7364418e-07 -3.8509836e-06 -388.88709 0 1345000 -388.88709 -388.88709 -2.0450417e-09 -1.3397046e-10 -2.3494284e-09 -3.6517262e-09 -388.88709 0 1345100 -388.88709 -388.88709 5.8572016e-08 5.7166279e-08 6.7711531e-08 5.0838236e-08 -388.88709 0 1345149 -388.88709 -388.88709 1.0617244e-08 4.2007214e-09 1.0166155e-08 1.7484856e-08 -388.88709 0 Loop time of 0.666565 on 1 procs for 818 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 = -388.886563644 -388.887094219 -388.887094219 Force two-norm initial, final = 0.379457 2.52977e-11 Force max component initial, final = 0.357235 2.10811e-11 Final line search alpha, max atom move = 1 2.10811e-11 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55373 | 0.55373 | 0.55373 | 0.0 | 83.07 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.94 Comm | 0.022203 | 0.022203 | 0.022203 | 0.0 | 3.33 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.12 Other | | 0.06338 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345149 -388.90156 -388.90156 166.97514 154.95624 57.649926 288.31926 -388.90156 0 1345200 -388.90201 -388.90201 9.2487213 12.662662 7.8832858 7.2002164 -388.90201 0 1345300 -388.90203 -388.90203 2.2920288 3.8191333 2.5699404 0.48701273 -388.90203 0 1345400 -388.90204 -388.90204 2.9228538 3.7355584 1.0630844 3.9699185 -388.90204 0 1345500 -388.90205 -388.90205 0.031589838 0.021810597 0.030841737 0.042117179 -388.90205 0 1345600 -388.90205 -388.90205 -5.3067007e-09 -1.1351709e-05 -5.7575013e-06 1.709329e-05 -388.90205 0 1345700 -388.90205 -388.90205 1.8109783e-09 7.5103123e-09 -5.1904383e-11 -2.0254731e-09 -388.90205 0 1345800 -388.90205 -388.90205 -8.2576946e-10 2.460956e-09 -5.087941e-10 -4.4294703e-09 -388.90205 0 1345833 -388.90205 -388.90205 8.7215426e-10 1.1263025e-09 2.2612688e-10 1.2640334e-09 -388.90205 0 Loop time of 0.552966 on 1 procs for 684 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901559225 -388.902046465 -388.902046465 Force two-norm initial, final = 0.402236 2.35079e-12 Force max component initial, final = 0.34773 1.52448e-12 Final line search alpha, max atom move = 1 1.52448e-12 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4635 | 0.4635 | 0.4635 | 0.0 | 83.82 Neigh | 0.017906 | 0.017906 | 0.017906 | 0.0 | 3.24 Comm | 0.01805 | 0.01805 | 0.01805 | 0.0 | 3.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.11 Other | | 0.05276 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 40 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 : 1345833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345833 -388.92963 -388.92963 86.61572 29.99119 76.386589 153.46938 -388.92963 0 1345900 -388.92976 -388.92976 -2.5662512 -4.5518262 -0.5098837 -2.6370436 -388.92976 0 1346000 -388.92976 -388.92976 -1.8996142 -1.3520807 -3.073188 -1.2735738 -388.92976 0 1346100 -388.92977 -388.92977 -1.7429194 -2.12669 -1.4319455 -1.6701227 -388.92977 0 1346200 -388.92977 -388.92977 1.9893393 3.2148225 0.16477329 2.5884221 -388.92977 0 1346300 -388.92977 -388.92977 0.019475078 -0.068929216 -0.0033467851 0.13070124 -388.92977 0 1346400 -388.92977 -388.92977 -4.6710104e-05 0.00012807819 -2.9719858e-05 -0.00023848864 -388.92977 0 1346500 -388.92977 -388.92977 -1.5616538e-05 -2.6019136e-05 -1.651532e-06 -1.9178947e-05 -388.92977 0 1346600 -388.92977 -388.92977 -4.0534944e-09 -5.7025916e-08 9.3357417e-09 3.5529691e-08 -388.92977 0 1346656 -388.92977 -388.92977 -7.5996727e-09 -9.356197e-09 -1.1630541e-08 -1.8122804e-09 -388.92977 0 Loop time of 0.628671 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.929625811 -388.92976966 -388.92976966 Force two-norm initial, final = 0.21236 2.10702e-11 Force max component initial, final = 0.185143 1.40323e-11 Final line search alpha, max atom move = 1 1.40323e-11 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53827 | 0.53827 | 0.53827 | 0.0 | 85.62 Neigh | 0.0096297 | 0.0096297 | 0.0096297 | 0.0 | 1.53 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 3.22 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.11 Other | | 0.05966 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346656 -388.96616 -388.96616 -10.239005 -118.9059 95.158204 -6.9693146 -388.96616 0 1346700 -388.9665 -388.9665 -0.94486424 -1.6229131 -2.1507368 0.93905719 -388.9665 0 1346800 -388.9665 -388.9665 -0.066533414 -0.083725246 -0.050859641 -0.065015355 -388.9665 0 1346900 -388.9665 -388.9665 -0.0024008935 -0.0020124452 -0.0024888518 -0.0027013835 -388.9665 0 1347000 -388.9665 -388.9665 -0.00066281352 0.0029441088 -0.0032345701 -0.0016979793 -388.9665 0 1347100 -388.9665 -388.9665 5.5286497e-06 -2.3120976e-06 8.8348973e-06 1.006315e-05 -388.9665 0 1347193 -388.9665 -388.9665 -8.969456e-09 -6.1982118e-09 3.3397336e-09 -2.404989e-08 -388.9665 0 Loop time of 0.404706 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.966161391 -388.966504337 -388.966504337 Force two-norm initial, final = 0.19598 3.07606e-11 Force max component initial, final = 0.143464 2.90155e-11 Final line search alpha, max atom move = 1 2.90155e-11 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34961 | 0.34961 | 0.34961 | 0.0 | 86.38 Neigh | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 0.65 Comm | 0.012989 | 0.012989 | 0.012989 | 0.0 | 3.21 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.12 Other | | 0.03889 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347193 -389.0095 -389.0095 -74.772343 -181.0374 104.68659 -147.96622 -389.0095 0 1347200 -389.01033 -389.01033 162.17937 156.97801 168.50742 161.05268 -389.01033 0 1347300 -389.01053 -389.01053 5.7193945 -2.7944946 9.7681056 10.184573 -389.01053 0 1347400 -389.01053 -389.01053 0.81258146 0.535542 0.58433037 1.317872 -389.01053 0 1347500 -389.01053 -389.01053 0.29384712 0.24380756 0.20705715 0.43067666 -389.01053 0 1347600 -389.01053 -389.01053 -0.0085227298 0.013270833 -0.18006829 0.14122927 -389.01053 0 1347610 -389.01053 -389.01053 0.060144774 0.050809727 0.064007801 0.065616795 -389.01053 0 Loop time of 0.351903 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.009502818 -389.010532944 -389.010532944 Force two-norm initial, final = 0.326026 0.000131661 Force max component initial, final = 0.218416 7.91645e-05 Final line search alpha, max atom move = 1 7.91645e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29048 | 0.29048 | 0.29048 | 0.0 | 82.54 Neigh | 0.015168 | 0.015168 | 0.015168 | 0.0 | 4.31 Comm | 0.012283 | 0.012283 | 0.012283 | 0.0 | 3.49 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.03 Modify | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.12 Other | | 0.03346 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 38 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347610 -389.06002 -389.06002 -112.47196 -177.54437 99.038097 -258.90959 -389.06002 0 1347700 -389.06196 -389.06196 -9.5119139 -11.170428 -9.8328366 -7.5324777 -389.06196 0 1347800 -389.06198 -389.06198 0.24658453 0.35982652 -0.91704182 1.2969689 -389.06198 0 1347900 -389.06198 -389.06198 0.45742417 -0.022131139 0.4666552 0.92774846 -389.06198 0 1348000 -389.06198 -389.06198 0.015573369 0.15801803 0.013682958 -0.12498088 -389.06198 0 1348100 -389.06198 -389.06198 -8.9207637e-07 0.0019664467 -0.00023078441 -0.0017383385 -389.06198 0 1348200 -389.06198 -389.06198 -6.5653398e-08 -2.8173874e-06 7.0240805e-06 -4.4036532e-06 -389.06198 0 1348300 -389.06198 -389.06198 -1.4080287e-06 -2.8183016e-06 2.9354357e-06 -4.3412201e-06 -389.06198 0 1348400 -389.06198 -389.06198 6.1051942e-08 5.0572752e-08 8.1151464e-08 5.1431611e-08 -389.06198 0 1348460 -389.06198 -389.06198 2.8091585e-09 6.0180972e-09 4.6677229e-10 1.9426061e-09 -389.06198 0 Loop time of 0.714467 on 1 procs for 850 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 = -389.060023861 -389.06197664 -389.06197664 Force two-norm initial, final = 0.419944 1.06939e-11 Force max component initial, final = 0.312315 7.25955e-12 Final line search alpha, max atom move = 1 7.25955e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57679 | 0.57679 | 0.57679 | 0.0 | 80.73 Neigh | 0.046791 | 0.046791 | 0.046791 | 0.0 | 6.55 Comm | 0.024335 | 0.024335 | 0.024335 | 0.0 | 3.41 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.11 Other | | 0.06557 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348460 -389.11774 -389.11774 -118.31613 -119.19494 85.601524 -321.35498 -389.11774 0 1348500 -389.12019 -389.12019 22.1605 13.083694 46.927376 6.4704304 -389.12019 0 1348600 -389.12029 -389.12029 -2.0605416 -1.8152281 -1.4009797 -2.965417 -389.12029 0 1348700 -389.12029 -389.12029 0.10431715 0.11069332 0.10293113 0.099327015 -389.12029 0 1348800 -389.12029 -389.12029 0.00087954722 0.0013061684 0.000815046 0.00051742728 -389.12029 0 1348900 -389.12029 -389.12029 2.7902623e-08 -6.8927259e-10 3.7510439e-08 4.6886702e-08 -389.12029 0 1348972 -389.12029 -389.12029 4.2245206e-09 5.6354289e-09 2.3164167e-09 4.7217162e-09 -389.12029 0 Loop time of 0.401834 on 1 procs for 512 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117740987 -389.120293753 -389.120293753 Force two-norm initial, final = 0.453372 2.05685e-11 Force max component initial, final = 0.387552 6.79568e-12 Final line search alpha, max atom move = 1 6.79568e-12 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32718 | 0.32718 | 0.32718 | 0.0 | 81.42 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 6.03 Comm | 0.013586 | 0.013586 | 0.013586 | 0.0 | 3.38 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.12 Other | | 0.0363 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 Neighbor list builds = 59 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348972 -389.17982 -389.17982 -116.97515 -63.613421 61.101093 -348.41314 -389.17982 0 1349000 -389.18219 -389.18219 -10.930041 25.747065 -22.905217 -35.631971 -389.18219 0 1349100 -389.18232 -389.18232 -6.0040754 -7.3981131 -2.5052798 -8.1088333 -389.18232 0 1349200 -389.18233 -389.18233 2.4777306 1.5205607 2.175386 3.7372453 -389.18233 0 1349300 -389.18233 -389.18233 0.88067914 0.71799292 -0.0017864764 1.925831 -389.18233 0 1349400 -389.18233 -389.18233 0.15899865 0.12948779 0.22593329 0.12157485 -389.18233 0 1349500 -389.18233 -389.18233 0.0011753706 0.0011538554 0.0011917563 0.0011805002 -389.18233 0 1349600 -389.18233 -389.18233 -6.6515092e-06 -1.0408867e-05 -8.6192405e-06 -9.2642017e-07 -389.18233 0 1349700 -389.18233 -389.18233 1.4947306e-08 1.8552305e-08 -5.6169254e-09 3.1906539e-08 -389.18233 0 1349800 -389.18233 -389.18233 6.4893776e-09 9.6223067e-09 -2.1945592e-09 1.2040385e-08 -389.18233 0 1349874 -389.18233 -389.18233 1.2954528e-09 9.8455901e-10 2.2022955e-09 6.9950381e-10 -389.18233 0 Loop time of 0.709843 on 1 procs for 902 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.179816504 -389.182330989 -389.182330989 Force two-norm initial, final = 0.45936 4.45437e-12 Force max component initial, final = 0.420088 2.65419e-12 Final line search alpha, max atom move = 1 2.65419e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58283 | 0.58283 | 0.58283 | 0.0 | 82.11 Neigh | 0.036949 | 0.036949 | 0.036949 | 0.0 | 5.21 Comm | 0.023966 | 0.023966 | 0.023966 | 0.0 | 3.38 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.11 Other | | 0.06515 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 85 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349874 -389.24022 -389.24022 -118.93054 -8.7686877 32.187108 -380.21004 -389.24022 0 1349900 -389.24239 -389.24239 23.415328 53.041037 20.481551 -3.276603 -389.24239 0 1350000 -389.24262 -389.24262 2.2320372 -0.3863926 3.764731 3.3177732 -389.24262 0 1350100 -389.24263 -389.24263 0.06160367 0.021815552 0.042456534 0.12053892 -389.24263 0 1350200 -389.24263 -389.24263 0.0026369371 0.00102492 0.00081304533 0.006072846 -389.24263 0 1350300 -389.24263 -389.24263 9.5889395e-06 9.9310047e-06 1.0053314e-05 8.7824995e-06 -389.24263 0 1350337 -389.24263 -389.24263 -5.0557538e-07 -5.3232009e-07 -5.2145606e-07 -4.6295e-07 -389.24263 0 Loop time of 0.411078 on 1 procs for 463 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 = -389.240220385 -389.242626483 -389.242626483 Force two-norm initial, final = 0.481189 1.39034e-09 Force max component initial, final = 0.45833 6.41494e-10 Final line search alpha, max atom move = 1 6.41494e-10 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31249 | 0.31249 | 0.31249 | 0.0 | 76.02 Neigh | 0.047506 | 0.047506 | 0.047506 | 0.0 | 11.56 Comm | 0.014186 | 0.014186 | 0.014186 | 0.0 | 3.45 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.10 Other | | 0.03639 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 104 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 : 1350337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350337 -389.29361 -389.29361 -87.547782 69.333752 30.042864 -362.01996 -389.29361 0 1350400 -389.29525 -389.29525 -3.2349253 8.8465769 7.4132699 -25.964623 -389.29525 0 1350500 -389.2953 -389.2953 1.2600734 -1.6651961 -0.9577707 6.4031869 -389.2953 0 1350600 -389.29531 -389.29531 -2.0622542 -3.3017738 -2.9668924 0.081903573 -389.29531 0 1350700 -389.29531 -389.29531 -0.058936465 -0.92801761 0.96312402 -0.21191581 -389.29531 0 1350800 -389.29531 -389.29531 -0.0010354124 0.047526671 -0.019759536 -0.030873372 -389.29531 0 1350900 -389.29531 -389.29531 1.8698513e-05 -0.00012830088 1.2912684e-05 0.00017148373 -389.29531 0 1351000 -389.29531 -389.29531 -4.2286813e-06 -7.3961179e-06 -3.3834284e-06 -1.9064975e-06 -389.29531 0 1351100 -389.29531 -389.29531 5.556631e-08 4.2885135e-08 2.5131594e-08 9.8682202e-08 -389.29531 0 1351200 -389.29531 -389.29531 -7.0377933e-09 -5.6676749e-09 -7.8327171e-09 -7.612988e-09 -389.29531 0 1351300 -389.29531 -389.29531 3.7355852e-09 -2.322295e-10 7.1067515e-09 4.3322338e-09 -389.29531 0 1351307 -389.29531 -389.29531 -4.385387e-09 -3.8150702e-09 -6.3923254e-09 -2.9487653e-09 -389.29531 0 Loop time of 0.889812 on 1 procs for 970 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293608488 -389.295306962 -389.295306962 Force two-norm initial, final = 0.459065 1.09817e-11 Force max component initial, final = 0.436312 7.70199e-12 Final line search alpha, max atom move = 1 7.70199e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66131 | 0.66131 | 0.66131 | 0.0 | 74.32 Neigh | 0.1208 | 0.1208 | 0.1208 | 0.0 | 13.58 Comm | 0.031239 | 0.031239 | 0.031239 | 0.0 | 3.51 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.10 Other | | 0.07532 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 263 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351307 -389.33246 -389.33246 -53.128057 112.86081 25.970151 -298.21513 -389.33246 0 1351400 -389.33333 -389.33333 -0.14633993 -0.50494931 -1.4691473 1.5350768 -389.33333 0 1351500 -389.33334 -389.33334 -0.09278123 -0.2902368 -0.27016481 0.28205793 -389.33334 0 1351600 -389.33334 -389.33334 0.00023361189 0.00020456185 0.00060444349 -0.00010816968 -389.33334 0 1351657 -389.33334 -389.33334 -0.0013442192 -0.0011205546 -0.0016021005 -0.0013100024 -389.33334 0 Loop time of 0.286289 on 1 procs for 350 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332462595 -389.333341979 -389.333341979 Force two-norm initial, final = 0.391303 2.87906e-06 Force max component initial, final = 0.35936 1.93024e-06 Final line search alpha, max atom move = 1 1.93024e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23291 | 0.23291 | 0.23291 | 0.0 | 81.36 Neigh | 0.017527 | 0.017527 | 0.017527 | 0.0 | 6.12 Comm | 0.009274 | 0.009274 | 0.009274 | 0.0 | 3.24 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.02 Modify | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.12 Other | | 0.02619 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351657 -389.35237 -389.35237 -54.267749 71.72357 -0.54087212 -233.98595 -389.35237 0 1351700 -389.35266 -389.35266 -0.67745751 -16.047712 22.339855 -8.3245155 -389.35266 0 1351800 -389.35274 -389.35274 1.1271731 2.9058918 -2.0383187 2.5139463 -389.35274 0 1351900 -389.35274 -389.35274 -0.92815926 -0.69032773 -0.81285064 -1.2812994 -389.35274 0 1352000 -389.35274 -389.35274 1.291817 1.4876547 1.4505927 0.93720346 -389.35274 0 1352100 -389.35274 -389.35274 0.12598366 -0.058261592 0.083295392 0.35291717 -389.35274 0 1352200 -389.35274 -389.35274 0.15567629 0.14716715 0.18508888 0.13477284 -389.35274 0 1352300 -389.35274 -389.35274 -0.00031552565 0.026650503 -0.0058479833 -0.021749097 -389.35274 0 1352400 -389.35274 -389.35274 -0.0014852877 -0.0064230898 -0.0030187173 0.004985944 -389.35274 0 1352500 -389.35274 -389.35274 -2.2470986e-10 9.0013389e-06 4.8080129e-06 -1.3810026e-05 -389.35274 0 1352600 -389.35274 -389.35274 -2.9312218e-09 -1.833207e-09 2.3435921e-09 -9.3040505e-09 -389.35274 0 1352700 -389.35274 -389.35274 2.1764394e-10 -3.0690521e-10 1.8130696e-09 -8.5323262e-10 -389.35274 0 1352750 -389.35274 -389.35274 2.7973793e-09 1.5227253e-09 4.7629304e-11 6.8217834e-09 -389.35274 0 Loop time of 0.874058 on 1 procs for 1093 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 = -389.352371006 -389.352740177 -389.352740177 Force two-norm initial, final = 0.296644 8.73984e-12 Force max component initial, final = 0.281935 8.22173e-12 Final line search alpha, max atom move = 1 8.22173e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72198 | 0.72198 | 0.72198 | 0.0 | 82.60 Neigh | 0.041584 | 0.041584 | 0.041584 | 0.0 | 4.76 Comm | 0.027975 | 0.027975 | 0.027975 | 0.0 | 3.20 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.11 Other | | 0.08133 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352750 -389.35218 -389.35218 -65.660052 12.089755 -30.297394 -178.77252 -389.35218 0 1352800 -389.35234 -389.35234 3.3280484 1.9140237 4.8172424 3.2528791 -389.35234 0 1352900 -389.35235 -389.35235 0.14336715 -0.088751759 -0.3323475 0.85120071 -389.35235 0 1353000 -389.35235 -389.35235 -0.18048722 -0.3990841 -0.36322402 0.22084646 -389.35235 0 1353100 -389.35235 -389.35235 -0.032849421 -0.19820273 -0.3042722 0.40392667 -389.35235 0 1353200 -389.35235 -389.35235 -0.058677908 -0.11365854 -0.0069990465 -0.055376139 -389.35235 0 1353300 -389.35235 -389.35235 -0.026262315 -0.054374623 -0.023847914 -0.00056440773 -389.35235 0 1353400 -389.35235 -389.35235 -0.0022407418 -0.0021321768 0.002546225 -0.0071362735 -389.35235 0 1353500 -389.35235 -389.35235 0.00022804806 -0.00040921709 0.00090892313 0.00018443815 -389.35235 0 1353600 -389.35235 -389.35235 5.0094947e-08 4.561125e-08 4.9829117e-08 5.4844475e-08 -389.35235 0 1353628 -389.35235 -389.35235 -3.1336686e-09 -3.7433039e-08 5.2759827e-09 2.275605e-08 -389.35235 0 Loop time of 0.689244 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.352184093 -389.352346819 -389.352346819 Force two-norm initial, final = 0.220172 5.38951e-11 Force max component initial, final = 0.215388 4.50915e-11 Final line search alpha, max atom move = 1 4.50915e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59185 | 0.59185 | 0.59185 | 0.0 | 85.87 Neigh | 0.0087447 | 0.0087447 | 0.0087447 | 0.0 | 1.27 Comm | 0.021045 | 0.021045 | 0.021045 | 0.0 | 3.05 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.03 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.11 Other | | 0.06659 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353628 -389.33052 -389.33052 -42.314561 -32.55587 -51.945269 -42.442545 -389.33052 0 1353700 -389.33076 -389.33076 0.015651782 -0.070207998 0.012631368 0.10453198 -389.33076 0 1353800 -389.33076 -389.33076 0.054931269 0.052221594 0.07014302 0.042429193 -389.33076 0 1353900 -389.33076 -389.33076 0.0034442107 0.0047255052 0.010955053 -0.0053479257 -389.33076 0 1354000 -389.33076 -389.33076 -2.3277648e-06 0.0063686845 -0.0028552471 -0.0035204207 -389.33076 0 1354077 -389.33076 -389.33076 -1.3290722e-07 -2.1075154e-07 9.6870246e-08 -2.8484035e-07 -389.33076 0 Loop time of 0.368806 on 1 procs for 449 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 = -389.330523015 -389.330764748 -389.330764748 Force two-norm initial, final = 0.110449 8.67639e-09 Force max component initial, final = 0.0625791 1.76829e-09 Final line search alpha, max atom move = 1 1.76829e-09 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31834 | 0.31834 | 0.31834 | 0.0 | 86.32 Neigh | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.40 Comm | 0.011325 | 0.011325 | 0.011325 | 0.0 | 3.07 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.13 Other | | 0.03712 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354077 -389.28689 -389.28689 -23.605155 -87.715064 -71.411349 88.310949 -389.28689 0 1354100 -389.28764 -389.28764 -0.66581443 -1.1643443 2.2251773 -3.0582762 -389.28764 0 1354200 -389.28765 -389.28765 0.13893616 1.1569447 -0.55893776 -0.18119851 -389.28765 0 1354300 -389.28765 -389.28765 0.0086896816 -0.061583881 -0.12898953 0.21664245 -389.28765 0 1354400 -389.28765 -389.28765 -0.0023741731 -0.05501559 0.021693746 0.026199325 -389.28765 0 1354500 -389.28765 -389.28765 0.00095035328 0.0015766778 0.0002513332 0.0010230489 -389.28765 0 1354600 -389.28765 -389.28765 9.4328076e-06 1.2430581e-05 7.8324864e-06 8.0353556e-06 -389.28765 0 1354700 -389.28765 -389.28765 4.2534847e-09 2.4379697e-08 -2.0864536e-08 9.245294e-09 -389.28765 0 1354800 -389.28765 -389.28765 4.7484358e-09 2.3233161e-08 -1.272752e-08 3.7396664e-09 -389.28765 0 1354900 -389.28765 -389.28765 -1.9823945e-10 1.3715301e-09 1.0280111e-09 -2.9942596e-09 -389.28765 0 1355000 -389.28765 -389.28765 -7.5272013e-09 -1.2149506e-08 -3.2516108e-09 -7.1804875e-09 -389.28765 0 1355039 -389.28765 -389.28765 6.9522342e-10 8.8384899e-10 1.4572313e-10 1.0560981e-09 -389.28765 0 Loop time of 0.746381 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28689195 -389.287648928 -389.287648928 Force two-norm initial, final = 0.204843 2.0332e-12 Force max component initial, final = 0.106384 1.27202e-12 Final line search alpha, max atom move = 1 1.27202e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64288 | 0.64288 | 0.64288 | 0.0 | 86.13 Neigh | 0.0061731 | 0.0061731 | 0.0061731 | 0.0 | 0.83 Comm | 0.022787 | 0.022787 | 0.022787 | 0.0 | 3.05 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.03 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.12 Other | | 0.07347 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355039 -389.22378 -389.22378 1.5899559 -116.6551 -81.698598 203.12357 -389.22378 0 1355100 -389.22532 -389.22532 8.8286048 19.992509 1.966378 4.5269279 -389.22532 0 1355200 -389.22533 -389.22533 0.32026668 0.28621706 0.10060851 0.57397445 -389.22533 0 1355300 -389.22533 -389.22533 0.56768029 0.70521841 0.65648113 0.34134134 -389.22533 0 1355400 -389.22533 -389.22533 0.16813023 0.16652096 0.16252283 0.17534688 -389.22533 0 1355500 -389.22533 -389.22533 -5.7215262e-05 -0.00035457018 0.0001402154 4.2708995e-05 -389.22533 0 1355600 -389.22533 -389.22533 -1.7959458e-05 -1.7386644e-05 -1.8461971e-05 -1.8029759e-05 -389.22533 0 1355700 -389.22533 -389.22533 3.4537189e-07 2.1425412e-07 3.6045775e-07 4.6140381e-07 -389.22533 0 1355800 -389.22533 -389.22533 5.655599e-08 6.5814003e-08 4.5724146e-08 5.812982e-08 -389.22533 0 1355815 -389.22533 -389.22533 -1.3247354e-08 -1.4590671e-08 -1.6751237e-08 -8.4001543e-09 -389.22533 0 Loop time of 0.607368 on 1 procs for 776 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.223777183 -389.225330131 -389.225330131 Force two-norm initial, final = 0.335705 3.38503e-11 Force max component initial, final = 0.244686 2.01799e-11 Final line search alpha, max atom move = 1 2.01799e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51679 | 0.51679 | 0.51679 | 0.0 | 85.09 Neigh | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.15 Comm | 0.018762 | 0.018762 | 0.018762 | 0.0 | 3.09 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.03 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.12 Other | | 0.05791 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355815 -389.14641 -389.14641 13.361037 -140.88049 -86.650695 267.6143 -389.14641 0 1355900 -389.14869 -389.14869 1.1507141 -1.1629273 -3.4152793 8.0303488 -389.14869 0 1356000 -389.14869 -389.14869 -0.38784573 1.3877861 -0.35431572 -2.1970076 -389.14869 0 1356100 -389.1487 -389.1487 0.059398495 0.40829605 -0.59359469 0.36349412 -389.1487 0 1356200 -389.1487 -389.1487 0.00074517523 0.00088745002 -0.00037771315 0.0017257888 -389.1487 0 1356300 -389.1487 -389.1487 0.0019401374 0.0016583869 0.0013207467 0.0028412785 -389.1487 0 1356400 -389.1487 -389.1487 9.5134828e-06 6.2379684e-05 0.00018593759 -0.00021977683 -389.1487 0 1356500 -389.1487 -389.1487 3.934648e-06 3.9166091e-06 3.7108796e-06 4.1764552e-06 -389.1487 0 1356600 -389.1487 -389.1487 -9.2562698e-08 -7.6400784e-08 -1.0654804e-07 -9.473927e-08 -389.1487 0 1356700 -389.1487 -389.1487 7.7984229e-09 5.9199129e-09 9.3974619e-09 8.0778938e-09 -389.1487 0 1356734 -389.1487 -389.1487 1.922396e-09 2.0543278e-09 1.9346581e-09 1.7782021e-09 -389.1487 0 Loop time of 0.698906 on 1 procs for 919 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 = -389.146406902 -389.148698125 -389.148698125 Force two-norm initial, final = 0.421543 5.23551e-12 Force max component initial, final = 0.322372 2.47529e-12 Final line search alpha, max atom move = 1 2.47529e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59378 | 0.59378 | 0.59378 | 0.0 | 84.96 Neigh | 0.01697 | 0.01697 | 0.01697 | 0.0 | 2.43 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 3.10 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.03 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.12 Other | | 0.06545 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1356734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356734 -389.06179 -389.06179 64.350749 -98.430004 -58.89926 350.38151 -389.06179 0 1356800 -389.06508 -389.06508 -2.9546782 -0.28832335 0.52762938 -9.1033406 -389.06508 0 1356900 -389.06509 -389.06509 0.61364107 -0.60392053 1.4097198 1.0351239 -389.06509 0 1357000 -389.06509 -389.06509 0.079222101 0.26490361 -0.011885665 -0.01535164 -389.06509 0 1357100 -389.06509 -389.06509 -0.039512787 -0.028675783 -0.011367428 -0.078495149 -389.06509 0 1357153 -389.06509 -389.06509 0.0019487325 -0.0022183307 -0.004454287 0.012518815 -389.06509 0 Loop time of 0.351648 on 1 procs for 419 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.06179328 -389.065091686 -389.065091686 Force two-norm initial, final = 0.493179 5.6133e-05 Force max component initial, final = 0.422086 1.50772e-05 Final line search alpha, max atom move = 1 1.50772e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28521 | 0.28521 | 0.28521 | 0.0 | 81.11 Neigh | 0.022042 | 0.022042 | 0.022042 | 0.0 | 6.27 Comm | 0.011465 | 0.011465 | 0.011465 | 0.0 | 3.26 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.11 Other | | 0.03246 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357153 -388.98057 -388.98057 148.09837 27.4578 -38.371777 455.2091 -388.98057 0 1357200 -388.98474 -388.98474 -6.5854096 -6.4329301 -7.8397703 -5.4835284 -388.98474 0 1357300 -388.98483 -388.98483 -1.0132857 -1.3214662 -0.22293077 -1.4954601 -388.98483 0 1357400 -388.98483 -388.98483 -0.83482045 -1.5859196 -1.1826701 0.26412834 -388.98483 0 1357500 -388.98483 -388.98483 -0.41607531 -0.21040704 -0.96030634 -0.077512554 -388.98483 0 1357600 -388.98483 -388.98483 -0.066813789 0.034540003 -0.24929478 0.014313406 -388.98483 0 1357700 -388.98483 -388.98483 -0.027730339 -0.011252496 -0.052208811 -0.01972971 -388.98483 0 1357800 -388.98483 -388.98483 -0.002115179 -0.0017783698 -0.0027183268 -0.0018488403 -388.98483 0 1357900 -388.98483 -388.98483 4.9311696e-06 -2.6894783e-05 -4.0925116e-05 8.2613408e-05 -388.98483 0 1358000 -388.98483 -388.98483 4.1638294e-09 7.2376202e-09 -1.1392639e-08 1.6646507e-08 -388.98483 0 1358100 -388.98483 -388.98483 -5.0010459e-10 -1.0719061e-08 7.6350167e-09 1.5837303e-09 -388.98483 0 1358163 -388.98483 -388.98483 -3.9254761e-09 -3.0432437e-09 -4.479463e-09 -4.2537216e-09 -388.98483 0 Loop time of 0.818565 on 1 procs for 1010 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 = -388.980565147 -388.984829374 -388.984829374 Force two-norm initial, final = 0.597708 9.39663e-12 Force max component initial, final = 0.548438 5.39917e-12 Final line search alpha, max atom move = 1 5.39917e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6805 | 0.6805 | 0.6805 | 0.0 | 83.13 Neigh | 0.03432 | 0.03432 | 0.03432 | 0.0 | 4.19 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 3.17 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.11 Other | | 0.07667 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358163 -388.91033 -388.91033 203.79486 169.99368 -50.093748 491.48465 -388.91033 0 1358200 -388.91429 -388.91429 -20.323718 -24.564059 -13.003432 -23.403664 -388.91429 0 1358300 -388.91448 -388.91448 3.4782623 5.501838 4.6605297 0.27241913 -388.91448 0 1358400 -388.91449 -388.91449 -0.89912238 -6.7674253 -0.13567912 4.2057373 -388.91449 0 1358500 -388.91449 -388.91449 0.11530896 0.62654041 -0.73205351 0.45143998 -388.91449 0 1358600 -388.91449 -388.91449 0.024531963 0.079763253 -0.0085526334 0.0023852703 -388.91449 0 1358700 -388.91449 -388.91449 -1.8120014e-05 -0.0011331408 -2.812281e-06 0.001081593 -388.91449 0 1358800 -388.91449 -388.91449 -2.4410031e-06 -1.4766998e-05 9.9760808e-07 6.4463809e-06 -388.91449 0 1358900 -388.91449 -388.91449 -9.3381344e-09 3.4093178e-07 -4.8395325e-07 1.1500707e-07 -388.91449 0 1358997 -388.91449 -388.91449 1.2585015e-09 2.4956681e-09 1.8811797e-10 1.0917185e-09 -388.91449 0 Loop time of 0.677423 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.910329868 -388.914488469 -388.914488469 Force two-norm initial, final = 0.663918 4.90374e-12 Force max component initial, final = 0.592315 3.00847e-12 Final line search alpha, max atom move = 1 3.00847e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55665 | 0.55665 | 0.55665 | 0.0 | 82.17 Neigh | 0.035467 | 0.035467 | 0.035467 | 0.0 | 5.24 Comm | 0.021797 | 0.021797 | 0.021797 | 0.0 | 3.22 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.03 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.11 Other | | 0.06256 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1358997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358997 -388.85311 -388.85311 206.92134 241.56664 -73.161047 452.35842 -388.85311 0 1359000 -388.85357 -388.85357 425.01247 392.59682 329.46946 552.97113 -388.85357 0 1359100 -388.85641 -388.85641 0.12152307 0.059791001 -0.28492524 0.58970344 -388.85641 0 1359200 -388.85642 -388.85642 0.41904987 1.149061 0.63163889 -0.52355024 -388.85642 0 1359300 -388.85642 -388.85642 -0.5707005 0.68010254 0.42242943 -2.8146335 -388.85642 0 1359400 -388.85642 -388.85642 -0.43788946 -0.4690341 -0.27939346 -0.56524081 -388.85642 0 1359500 -388.85642 -388.85642 0.00093509555 0.0005940617 0.000110472 0.0021007529 -388.85642 0 1359545 -388.85642 -388.85642 7.5957312e-05 0.0006254823 0.00042164559 -0.00081925595 -388.85642 0 Loop time of 0.442572 on 1 procs for 548 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 = -388.853109556 -388.85641994 -388.85641994 Force two-norm initial, final = 0.647816 1.46003e-06 Force max component initial, final = 0.545387 9.87653e-07 Final line search alpha, max atom move = 1 9.87653e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36156 | 0.36156 | 0.36156 | 0.0 | 81.69 Neigh | 0.025428 | 0.025428 | 0.025428 | 0.0 | 5.75 Comm | 0.014386 | 0.014386 | 0.014386 | 0.0 | 3.25 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.11 Other | | 0.04059 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1359545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359545 -388.80778 -388.80778 137.59496 170.56529 -94.433675 336.65326 -388.80778 0 1359600 -388.8095 -388.8095 -10.430537 0.07370751 -21.367709 -9.9976078 -388.8095 0 1359700 -388.80959 -388.80959 0.87830884 1.3086532 1.1195159 0.20675745 -388.80959 0 1359800 -388.8096 -388.8096 1.5423114 2.472891 0.88324601 1.2707972 -388.8096 0 1359900 -388.8096 -388.8096 -0.38309088 -0.4643146 -0.5508845 -0.13407356 -388.8096 0 1360000 -388.8096 -388.8096 0.01225322 -0.0063644772 0.051280464 -0.0081563264 -388.8096 0 1360100 -388.8096 -388.8096 0.0020799966 0.0020568856 0.0025385762 0.0016445279 -388.8096 0 1360200 -388.8096 -388.8096 2.1735288e-05 1.9779333e-05 2.4202322e-05 2.1224209e-05 -388.8096 0 1360300 -388.8096 -388.8096 2.1884003e-07 2.4320467e-07 1.984308e-07 2.1488463e-07 -388.8096 0 1360400 -388.8096 -388.8096 -9.9194247e-09 -1.1951104e-09 2.1632548e-08 -5.0195712e-08 -388.8096 0 1360437 -388.8096 -388.8096 -2.3548007e-09 -8.8019293e-10 -2.2275431e-09 -3.9566661e-09 -388.8096 0 Loop time of 0.702439 on 1 procs for 892 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 = -388.807779197 -388.8096001 -388.8096001 Force two-norm initial, final = 0.483803 1.00839e-11 Force max component initial, final = 0.406066 4.77191e-12 Final line search alpha, max atom move = 1 4.77191e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59195 | 0.59195 | 0.59195 | 0.0 | 84.27 Neigh | 0.020929 | 0.020929 | 0.020929 | 0.0 | 2.98 Comm | 0.021983 | 0.021983 | 0.021983 | 0.0 | 3.13 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.11 Other | | 0.0666 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360437 -388.77256 -388.77256 56.961399 28.921109 -100.90734 242.87043 -388.77256 0 1360500 -388.7734 -388.7734 24.075615 26.389728 25.375013 20.462102 -388.7734 0 1360600 -388.77343 -388.77343 -2.0505171 -3.4640806 -1.2426939 -1.4447769 -388.77343 0 1360700 -388.77343 -388.77343 -0.34067668 -1.3651842 1.0474043 -0.70425012 -388.77343 0 1360800 -388.77343 -388.77343 -0.25089309 0.065310378 -0.40031794 -0.41767172 -388.77343 0 1360900 -388.77343 -388.77343 -0.35964931 -0.18248836 -0.64579714 -0.25066242 -388.77343 0 1361000 -388.77343 -388.77343 -0.0022048874 0.0029945858 -0.0032063251 -0.0064029229 -388.77343 0 1361100 -388.77343 -388.77343 -0.002576755 -0.0032389461 -0.0018550846 -0.0026362342 -388.77343 0 1361200 -388.77343 -388.77343 -2.7532797e-06 -6.8044885e-06 1.0499999e-06 -2.5053506e-06 -388.77343 0 1361252 -388.77343 -388.77343 1.2695034e-07 3.2720845e-07 2.4114939e-07 -1.8750681e-07 -388.77343 0 Loop time of 0.655848 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.772559206 -388.773428551 -388.773428551 Force two-norm initial, final = 0.326712 2.27823e-09 Force max component initial, final = 0.293046 5.21198e-10 Final line search alpha, max atom move = 1 5.21198e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55155 | 0.55155 | 0.55155 | 0.0 | 84.10 Neigh | 0.020481 | 0.020481 | 0.020481 | 0.0 | 3.12 Comm | 0.020596 | 0.020596 | 0.020596 | 0.0 | 3.14 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.12 Other | | 0.06228 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361252 -388.75085 -388.75085 26.536547 -42.669645 -74.485995 196.76528 -388.75085 0 1361300 -388.75128 -388.75128 13.45916 16.985585 5.3112223 18.080674 -388.75128 0 1361400 -388.75131 -388.75131 -0.79118369 0.87729605 -1.9584106 -1.2924365 -388.75131 0 1361500 -388.75131 -388.75131 -1.4154421 -0.47406799 -0.73442238 -3.0378359 -388.75131 0 1361600 -388.75131 -388.75131 -1.0092193 -2.0805934 -0.46138659 -0.485678 -388.75131 0 1361700 -388.75131 -388.75131 0.011638421 0.012209058 -0.020042918 0.042749124 -388.75131 0 1361758 -388.75131 -388.75131 -0.018358552 -0.020832364 -0.022342213 -0.011901079 -388.75131 0 Loop time of 0.411821 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.750846648 -388.751308216 -388.751308216 Force two-norm initial, final = 0.262192 4.33469e-05 Force max component initial, final = 0.237467 2.69721e-05 Final line search alpha, max atom move = 1 2.69721e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33686 | 0.33686 | 0.33686 | 0.0 | 81.80 Neigh | 0.022483 | 0.022483 | 0.022483 | 0.0 | 5.46 Comm | 0.013349 | 0.013349 | 0.013349 | 0.0 | 3.24 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.12 Other | | 0.03854 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361758 -388.74731 -388.74731 67.761831 32.392882 -16.240961 187.13357 -388.74731 0 1361800 -388.74758 -388.74758 -7.3335705 -6.8244486 -7.3011244 -7.8751386 -388.74758 0 1361900 -388.74763 -388.74763 -0.77883279 -0.1947212 -1.3425333 -0.79924383 -388.74763 0 1362000 -388.74763 -388.74763 -5.1150712e-05 -0.00015097307 0.00044876067 -0.00045123973 -388.74763 0 1362100 -388.74763 -388.74763 -2.2078561e-05 8.519005e-06 -3.6089899e-05 -3.8664789e-05 -388.74763 0 1362200 -388.74763 -388.74763 -3.6494532e-09 -4.4274633e-07 1.767362e-07 2.5506177e-07 -388.74763 0 1362300 -388.74763 -388.74763 -5.0516483e-09 -2.0386913e-08 -2.4938325e-08 3.0170293e-08 -388.74763 0 1362382 -388.74763 -388.74763 8.8198472e-10 6.2367698e-10 2.1683786e-09 -1.4610142e-10 -388.74763 0 Loop time of 0.483067 on 1 procs for 624 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 = -388.747312507 -388.747627028 -388.747627028 Force two-norm initial, final = 0.231526 2.92031e-12 Force max component initial, final = 0.225878 2.6181e-12 Final line search alpha, max atom move = 1 2.6181e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40467 | 0.40467 | 0.40467 | 0.0 | 83.77 Neigh | 0.015746 | 0.015746 | 0.015746 | 0.0 | 3.26 Comm | 0.016013 | 0.016013 | 0.016013 | 0.0 | 3.31 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04595 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362382 -388.76317 -388.76317 102.94725 117.82727 45.596115 145.41838 -388.76317 0 1362400 -388.76325 -388.76325 2.2683473 8.7689091 -0.56161341 -1.4022538 -388.76325 0 1362500 -388.76329 -388.76329 -0.38682029 -0.74332928 0.034733329 -0.45186492 -388.76329 0 1362600 -388.76329 -388.76329 -0.92072543 -2.2919953 -0.057582388 -0.41259855 -388.76329 0 1362700 -388.76329 -388.76329 -0.8161282 -0.31517765 -1.604684 -0.52852298 -388.76329 0 1362800 -388.76329 -388.76329 -0.066892734 -0.061765178 -0.068920587 -0.069992438 -388.76329 0 1362900 -388.76329 -388.76329 -1.0956455e-05 -1.1840921e-05 -3.8232057e-05 1.7203613e-05 -388.76329 0 1363000 -388.76329 -388.76329 3.4083558e-05 3.0803031e-05 2.8473195e-05 4.2974448e-05 -388.76329 0 1363100 -388.76329 -388.76329 -2.4523254e-07 -2.2123448e-07 -2.1909468e-07 -2.9536846e-07 -388.76329 0 1363200 -388.76329 -388.76329 1.2418252e-10 1.4137743e-10 7.0551167e-09 -6.8239466e-09 -388.76329 0 1363204 -388.76329 -388.76329 -1.0051476e-08 -1.352486e-08 -9.225692e-09 -7.4038746e-09 -388.76329 0 Loop time of 0.64717 on 1 procs for 822 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 = -388.763166818 -388.763292263 -388.763292263 Force two-norm initial, final = 0.233276 2.22603e-11 Force max component initial, final = 0.175559 1.63295e-11 Final line search alpha, max atom move = 1 1.63295e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5423 | 0.5423 | 0.5423 | 0.0 | 83.80 Neigh | 0.019946 | 0.019946 | 0.019946 | 0.0 | 3.08 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 3.31 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.12 Other | | 0.06255 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363204 -388.79274 -388.79274 77.900202 81.77405 80.071105 71.85545 -388.79274 0 1363300 -388.79284 -388.79284 -0.34624883 -0.9283937 -0.25573462 0.14538183 -388.79284 0 1363400 -388.79284 -388.79284 -0.00052447545 0.0045329213 -0.00091713494 -0.0051892127 -388.79284 0 1363415 -388.79284 -388.79284 3.3036501e-06 -6.3502257e-06 0.00014491837 -0.0001286572 -388.79284 0 Loop time of 0.162418 on 1 procs for 211 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 = -388.792741456 -388.792835206 -388.792835206 Force two-norm initial, final = 0.167194 1.01508e-06 Force max component initial, final = 0.0987397 2.59176e-07 Final line search alpha, max atom move = 1 2.59176e-07 Iterations, force evaluations = 211 422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13254 | 0.13254 | 0.13254 | 0.0 | 81.60 Neigh | 0.0093915 | 0.0093915 | 0.0093915 | 0.0 | 5.78 Comm | 0.005594 | 0.005594 | 0.005594 | 0.0 | 3.44 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.11 Other | | 0.01468 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363415 -388.82985 -388.82985 -18.880397 -77.547377 86.079935 -65.173749 -388.82985 0 1363500 -388.83029 -388.83029 0.07690453 -0.93360532 0.26151886 0.90280005 -388.83029 0 1363600 -388.83029 -388.83029 0.011215729 -0.043175618 0.25339052 -0.17656771 -388.83029 0 1363700 -388.83029 -388.83029 0.00091025965 0.0004929428 0.0013987553 0.00083908088 -388.83029 0 1363800 -388.83029 -388.83029 -1.148708e-07 9.1413486e-06 -7.1408796e-06 -2.3450814e-06 -388.83029 0 1363886 -388.83029 -388.83029 1.2414108e-08 2.6982425e-08 7.7589129e-09 2.5009862e-09 -388.83029 0 Loop time of 0.369809 on 1 procs for 471 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.829847097 -388.830287544 -388.830287544 Force two-norm initial, final = 0.175329 4.04201e-11 Force max component initial, final = 0.103948 3.2585e-11 Final line search alpha, max atom move = 1 3.2585e-11 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30742 | 0.30742 | 0.30742 | 0.0 | 83.13 Neigh | 0.014374 | 0.014374 | 0.014374 | 0.0 | 3.89 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 3.36 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.13 Other | | 0.03506 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15434 ave 15434 max 15434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15434 Ave neighs/atom = 133.052 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1363886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363886 -388.87189 -388.87189 -127.94808 -210.01808 73.715926 -247.54208 -388.87189 0 1363900 -388.87319 -388.87319 5.5083656 0.51026889 14.460158 1.5546699 -388.87319 0 1364000 -388.87345 -388.87345 -2.4272474 -4.4958567 3.901347 -6.6872325 -388.87345 0 1364100 -388.87346 -388.87346 -0.54493695 0.31360496 -0.48231843 -1.4660974 -388.87346 0 1364200 -388.87346 -388.87346 0.28777717 0.77970926 0.36883273 -0.28521049 -388.87346 0 1364300 -388.87346 -388.87346 -0.24990534 -0.21670659 -0.28205752 -0.25095189 -388.87346 0 1364400 -388.87346 -388.87346 0.00017675525 -1.5615821e-05 0.00026353825 0.00028234333 -388.87346 0 1364482 -388.87346 -388.87346 -7.3166223e-05 -5.8874708e-05 -0.0003808047 0.00022018074 -388.87346 0 Loop time of 0.467271 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 = -388.871894111 -388.873456483 -388.873456483 Force two-norm initial, final = 0.417448 5.411e-07 Force max component initial, final = 0.298901 4.59561e-07 Final line search alpha, max atom move = 1 4.59561e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.374 | 0.374 | 0.374 | 0.0 | 80.04 Neigh | 0.03421 | 0.03421 | 0.03421 | 0.0 | 7.32 Comm | 0.016337 | 0.016337 | 0.016337 | 0.0 | 3.50 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.10 Other | | 0.04211 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 84 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 : 1364482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364482 -388.92237 -388.92237 -202.11473 -245.21955 54.667424 -415.79206 -388.92237 0 1364500 -388.92513 -388.92513 161.57315 196.24235 265.80074 22.676371 -388.92513 0 1364600 -388.92565 -388.92565 -6.7001978 -5.6252715 -4.2300146 -10.245307 -388.92565 0 1364700 -388.92565 -388.92565 0.28972795 0.4781647 0.299103 0.091916166 -388.92565 0 1364800 -388.92565 -388.92565 0.25257627 0.27664684 0.16391305 0.31716893 -388.92565 0 1364900 -388.92566 -388.92566 0.012339353 0.17393081 -0.33186649 0.19495374 -388.92566 0 1364917 -388.92566 -388.92566 -0.01649647 -0.026086751 -0.0085367204 -0.014865939 -388.92566 0 Loop time of 0.368058 on 1 procs for 435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.922372426 -388.925655026 -388.925655026 Force two-norm initial, final = 0.606047 7.24232e-05 Force max component initial, final = 0.501914 3.14844e-05 Final line search alpha, max atom move = 1 3.14844e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28973 | 0.28973 | 0.28973 | 0.0 | 78.72 Neigh | 0.031511 | 0.031511 | 0.031511 | 0.0 | 8.56 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 3.54 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.03 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.10 Other | | 0.03331 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 82 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 : 1364917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364917 -388.98599 -388.98599 -213.9739 -177.63251 37.773181 -502.06238 -388.98599 0 1365000 -388.99034 -388.99034 2.2060965 23.694331 -6.9519466 -10.124094 -388.99034 0 1365100 -388.99035 -388.99035 -1.1609393 -1.7432946 -1.4213746 -0.31814885 -388.99035 0 1365200 -388.99035 -388.99035 -0.037704614 -0.42047518 -0.26334679 0.57070813 -388.99035 0 1365300 -388.99035 -388.99035 0.27318753 0.12260347 -0.34482351 1.0417826 -388.99035 0 1365400 -388.99035 -388.99035 -0.16070259 -0.18850224 -0.15408483 -0.13952071 -388.99035 0 1365500 -388.99035 -388.99035 0.16161701 0.19276203 -0.021498161 0.31358718 -388.99035 0 1365600 -388.99035 -388.99035 -0.0021560271 0.014341726 -0.0066898686 -0.014119939 -388.99035 0 1365700 -388.99035 -388.99035 3.5969545e-05 -0.0001958394 0.00024620944 5.7538593e-05 -388.99035 0 1365800 -388.99035 -388.99035 -1.906696e-06 -1.9617786e-06 -1.2945168e-06 -2.4637925e-06 -388.99035 0 1365900 -388.99035 -388.99035 -8.5511655e-09 -1.1340882e-08 -3.1647995e-09 -1.1147815e-08 -388.99035 0 1366000 -388.99035 -388.99035 4.0653037e-09 5.8064861e-09 4.5035863e-09 1.8858387e-09 -388.99035 0 1366019 -388.99035 -388.99035 -3.9406186e-09 -6.6176126e-09 -4.9455221e-09 -2.5872119e-10 -388.99035 0 Loop time of 0.841909 on 1 procs for 1102 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.985993855 -388.990350684 -388.990350684 Force two-norm initial, final = 0.668991 1.0683e-11 Force max component initial, final = 0.605788 7.98238e-12 Final line search alpha, max atom move = 1 7.98238e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70352 | 0.70352 | 0.70352 | 0.0 | 83.56 Neigh | 0.02976 | 0.02976 | 0.02976 | 0.0 | 3.53 Comm | 0.02808 | 0.02808 | 0.02808 | 0.0 | 3.34 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.12 Other | | 0.07939 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366019 -389.06178 -389.06178 -202.87532 -93.325195 27.796208 -543.09698 -389.06178 0 1366100 -389.06658 -389.06658 -12.707414 -45.646156 12.064345 -4.5404307 -389.06658 0 1366200 -389.06681 -389.06681 0.72775736 0.80392778 0.78546581 0.5938785 -389.06681 0 1366300 -389.06681 -389.06681 0.34969348 0.16337419 1.0115715 -0.1258652 -389.06681 0 1366400 -389.06681 -389.06681 -0.11211301 -0.11855958 -0.13683274 -0.0809467 -389.06681 0 1366500 -389.06681 -389.06681 -0.00017154062 -0.025946085 0.050394746 -0.024963283 -389.06681 0 1366600 -389.06681 -389.06681 -2.436721e-05 0.00094358319 -0.00050469547 -0.00051198935 -389.06681 0 1366700 -389.06681 -389.06681 8.1211903e-06 1.9349249e-05 -1.5908806e-06 6.6052022e-06 -389.06681 0 1366800 -389.06681 -389.06681 -5.4048245e-08 -5.9672898e-08 1.5756736e-08 -1.1822857e-07 -389.06681 0 1366863 -389.06681 -389.06681 3.3750507e-09 -1.3726084e-09 7.2797176e-09 4.2180427e-09 -389.06681 0 Loop time of 0.711301 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.061781837 -389.066807954 -389.066807954 Force two-norm initial, final = 0.695818 1.5744e-11 Force max component initial, final = 0.655011 8.77449e-12 Final line search alpha, max atom move = 1 8.77449e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57335 | 0.57335 | 0.57335 | 0.0 | 80.61 Neigh | 0.045812 | 0.045812 | 0.045812 | 0.0 | 6.44 Comm | 0.024641 | 0.024641 | 0.024641 | 0.0 | 3.46 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.12 Other | | 0.06649 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 113 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 : 1366863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366863 -389.14518 -389.14518 -163.81411 1.5043248 32.667119 -525.61376 -389.14518 0 1366900 -389.14932 -389.14932 15.537842 35.71197 27.553899 -16.652343 -389.14932 0 1367000 -389.1495 -389.1495 -0.205179 -0.30822364 -1.6568472 1.3495339 -389.1495 0 1367100 -389.1495 -389.1495 0.38347278 -0.4299403 0.091149995 1.4892086 -389.1495 0 1367200 -389.1495 -389.1495 -0.028742521 0.54378462 0.059578858 -0.68959104 -389.1495 0 1367300 -389.1495 -389.1495 0.00096645758 -0.0029752415 0.0012492507 0.0046253636 -389.1495 0 1367400 -389.1495 -389.1495 -0.0001270132 -0.00088735848 0.001492474 -0.0009861551 -389.1495 0 1367500 -389.1495 -389.1495 -3.0774719e-05 0.00015341843 -0.00016990041 -7.5842172e-05 -389.1495 0 1367560 -389.1495 -389.1495 3.524918e-07 2.9349115e-06 1.4855454e-06 -3.3629815e-06 -389.1495 0 Loop time of 0.551261 on 1 procs for 697 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.145177573 -389.149501424 -389.149501424 Force two-norm initial, final = 0.66548 6.59591e-09 Force max component initial, final = 0.633682 4.05575e-09 Final line search alpha, max atom move = 1 4.05575e-09 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44899 | 0.44899 | 0.44899 | 0.0 | 81.45 Neigh | 0.029362 | 0.029362 | 0.029362 | 0.0 | 5.33 Comm | 0.018605 | 0.018605 | 0.018605 | 0.0 | 3.38 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.03 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.12 Other | | 0.05348 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367560 -389.22516 -389.22516 -128.93936 59.414177 40.911466 -487.14372 -389.22516 0 1367600 -389.22832 -389.22832 -10.515384 -12.424794 -14.02272 -5.0986375 -389.22832 0 1367700 -389.22845 -389.22845 0.098830384 0.53972597 2.1298515 -2.3730863 -389.22845 0 1367800 -389.22845 -389.22845 -0.007798232 -0.04625231 -0.0051633598 0.028020974 -389.22845 0 1367900 -389.22845 -389.22845 -0.0028047623 -0.020346889 0.0099524987 0.0019801036 -389.22845 0 1368000 -389.22845 -389.22845 8.6412564e-06 5.905211e-06 -5.3759148e-07 2.055615e-05 -389.22845 0 1368100 -389.22845 -389.22845 1.5846015e-07 1.3026285e-07 1.8688974e-07 1.5822788e-07 -389.22845 0 1368200 -389.22845 -389.22845 -7.4900134e-09 -9.2619319e-09 -6.0925769e-09 -7.1155313e-09 -389.22845 0 1368258 -389.22845 -389.22845 1.0731182e-09 -2.7467282e-10 1.9708169e-09 1.5232104e-09 -389.22845 0 Loop time of 0.561146 on 1 procs for 698 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22516318 -389.22845342 -389.22845342 Force two-norm initial, final = 0.618188 4.01414e-12 Force max component initial, final = 0.587147 2.3746e-12 Final line search alpha, max atom move = 1 2.3746e-12 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46222 | 0.46222 | 0.46222 | 0.0 | 82.37 Neigh | 0.025347 | 0.025347 | 0.025347 | 0.0 | 4.52 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 3.30 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.12 Other | | 0.05429 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1368258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368258 -389.29375 -389.29375 -129.90577 58.199024 14.88202 -462.79836 -389.29375 0 1368300 -389.29623 -389.29623 -4.114581 -5.2037198 -2.8550049 -4.2850183 -389.29623 0 1368400 -389.29632 -389.29632 0.10392074 0.012869102 0.035442014 0.26345112 -389.29632 0 1368500 -389.29632 -389.29632 0.0043194492 0.11614021 -0.024172028 -0.079009839 -389.29632 0 1368600 -389.29632 -389.29632 -0.013054521 -0.010246682 -0.020260882 -0.0086559986 -389.29632 0 1368700 -389.29632 -389.29632 -5.40134e-08 -2.2812322e-05 1.339187e-05 9.2584115e-06 -389.29632 0 1368800 -389.29632 -389.29632 -4.7839327e-08 -1.1323985e-08 -9.0788322e-08 -4.1405673e-08 -389.29632 0 1368817 -389.29632 -389.29632 -2.3416287e-08 -1.2329092e-09 -2.635603e-08 -4.2659922e-08 -389.29632 0 Loop time of 0.43624 on 1 procs for 559 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293751943 -389.29631976 -389.29631976 Force two-norm initial, final = 0.580716 6.16296e-11 Force max component initial, final = 0.557699 5.14274e-11 Final line search alpha, max atom move = 1 5.14274e-11 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35788 | 0.35788 | 0.35788 | 0.0 | 82.04 Neigh | 0.021873 | 0.021873 | 0.021873 | 0.0 | 5.01 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.31 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.11 Other | | 0.04146 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368817 -389.34605 -389.34605 -136.54509 22.925135 -16.768214 -415.7922 -389.34605 0 1368900 -389.34783 -389.34783 8.8996397 4.8317358 4.0411991 17.825984 -389.34783 0 1369000 -389.34788 -389.34788 -0.18352201 0.066384024 -0.49051413 -0.12643592 -389.34788 0 1369100 -389.34789 -389.34789 0.26961963 0.3394028 0.23200415 0.23745194 -389.34789 0 1369200 -389.34789 -389.34789 -9.4340908e-05 0.00018987301 -0.00042853401 -4.4361725e-05 -389.34789 0 1369300 -389.34789 -389.34789 -1.0495609e-06 -2.7593238e-06 7.1076899e-07 -1.1001279e-06 -389.34789 0 1369400 -389.34789 -389.34789 2.4221033e-09 6.9212819e-09 -3.8209706e-09 4.1659987e-09 -389.34789 0 1369411 -389.34789 -389.34789 2.7576956e-09 3.6565535e-09 2.5104206e-09 2.1061128e-09 -389.34789 0 Loop time of 0.51455 on 1 procs for 594 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 = -389.346053927 -389.347886471 -389.347886471 Force two-norm initial, final = 0.514504 6.22857e-12 Force max component initial, final = 0.500961 4.40367e-12 Final line search alpha, max atom move = 1 4.40367e-12 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38003 | 0.38003 | 0.38003 | 0.0 | 73.86 Neigh | 0.070915 | 0.070915 | 0.070915 | 0.0 | 13.78 Comm | 0.018351 | 0.018351 | 0.018351 | 0.0 | 3.57 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.0446 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 176 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 : 1369411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369411 -389.37935 -389.37935 -142.9822 -33.368889 -51.062464 -344.51524 -389.37935 0 1369500 -389.3804 -389.3804 -6.5956098 3.7553687 3.2770502 -26.819248 -389.3804 0 1369600 -389.38046 -389.38046 -4.8868908 -8.2915489 -8.3855691 2.0164456 -389.38046 0 1369700 -389.38047 -389.38047 -2.9788529 -5.6345712 -5.3609546 2.0589672 -389.38047 0 1369800 -389.38048 -389.38048 -0.037057983 0.96266837 0.78248419 -1.8563265 -389.38048 0 1369900 -389.38048 -389.38048 -0.049751196 -0.045473852 -0.03829874 -0.065480996 -389.38048 0 1370000 -389.38048 -389.38048 -0.13612265 -0.18957016 -0.26920003 0.05040223 -389.38048 0 1370100 -389.38048 -389.38048 -0.00011149536 -0.0095238295 -0.010614098 0.019803441 -389.38048 0 1370200 -389.38048 -389.38048 -0.00012589436 -0.0001273907 -0.00012876978 -0.0001215226 -389.38048 0 1370300 -389.38048 -389.38048 -4.3236159e-09 4.9371266e-08 3.3632318e-08 -9.5974432e-08 -389.38048 0 1370400 -389.38048 -389.38048 -6.0654247e-09 -6.4851963e-09 7.6177846e-09 -1.9328862e-08 -389.38048 0 1370421 -389.38048 -389.38048 -1.3047412e-08 -1.6896991e-08 -1.6085877e-08 -6.1593694e-09 -389.38048 0 Loop time of 0.889253 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379354773 -389.380475967 -389.380475967 Force two-norm initial, final = 0.428441 3.16297e-11 Force max component initial, final = 0.415001 2.03467e-11 Final line search alpha, max atom move = 1 2.03467e-11 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64102 | 0.64102 | 0.64102 | 0.0 | 72.09 Neigh | 0.13914 | 0.13914 | 0.13914 | 0.0 | 15.65 Comm | 0.032909 | 0.032909 | 0.032909 | 0.0 | 3.70 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.10 Other | | 0.07507 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 344 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370421 -389.39222 -389.39222 -127.36216 -75.667095 -75.150518 -231.26887 -389.39222 0 1370500 -389.39256 -389.39256 -4.9787708 -8.9955336 1.6299458 -7.5707246 -389.39256 0 1370600 -389.39257 -389.39257 -0.27485277 0.68752139 -0.022545565 -1.4895341 -389.39257 0 1370700 -389.39257 -389.39257 -0.69235826 -0.54252617 -0.82323592 -0.71131268 -389.39257 0 1370800 -389.39257 -389.39257 -0.0010640795 0.027576307 0.0030545365 -0.033823082 -389.39257 0 1370900 -389.39257 -389.39257 0.00053234535 0.00024674226 0.0007875386 0.0005627552 -389.39257 0 1370958 -389.39257 -389.39257 9.7790776e-06 1.9953222e-05 3.4954325e-05 -2.5570314e-05 -389.39257 0 Loop time of 0.427588 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.392220123 -389.392571667 -389.392571667 Force two-norm initial, final = 0.308639 5.75654e-08 Force max component initial, final = 0.278525 4.20884e-08 Final line search alpha, max atom move = 1 4.20884e-08 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34831 | 0.34831 | 0.34831 | 0.0 | 81.46 Neigh | 0.024177 | 0.024177 | 0.024177 | 0.0 | 5.65 Comm | 0.014094 | 0.014094 | 0.014094 | 0.0 | 3.30 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.12 Other | | 0.04038 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1370958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370958 -389.38199 -389.38199 -75.654807 -108.64354 -84.950267 -33.370617 -389.38199 0 1371000 -389.38208 -389.38208 -0.58966129 0.93830624 -0.29019795 -2.4170922 -389.38208 0 1371100 -389.38208 -389.38208 0.0034515887 0.26273545 -0.39059743 0.13821675 -389.38208 0 1371200 -389.38208 -389.38208 -0.018600382 0.20138755 -0.25179852 -0.005390181 -389.38208 0 1371300 -389.38208 -389.38208 -0.0042969379 0.095794005 0.0040624634 -0.11274728 -389.38208 0 1371400 -389.38208 -389.38208 -1.2089598e-05 0.0058635718 -0.0010543432 -0.0048454974 -389.38208 0 1371500 -389.38208 -389.38208 -5.1213254e-08 -4.4503913e-07 -3.6840124e-07 6.5980061e-07 -389.38208 0 1371600 -389.38208 -389.38208 4.7742791e-08 6.2823936e-08 5.391127e-08 2.6493168e-08 -389.38208 0 1371683 -389.38208 -389.38208 -2.6722274e-09 -2.6867097e-09 -2.611713e-09 -2.7182594e-09 -389.38208 0 Loop time of 0.517567 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381985752 -389.38207733 -389.38207733 Force two-norm initial, final = 0.175114 6.11959e-12 Force max component initial, final = 0.13082 3.27271e-12 Final line search alpha, max atom move = 1 3.27271e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4483 | 0.4483 | 0.4483 | 0.0 | 86.62 Neigh | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.28 Comm | 0.016032 | 0.016032 | 0.016032 | 0.0 | 3.10 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.12 Other | | 0.05101 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371683 -389.34806 -389.34806 -27.230306 -133.28623 -84.583427 136.17874 -389.34806 0 1371700 -389.34865 -389.34865 -36.060588 -53.874377 -10.842798 -43.464588 -389.34865 0 1371800 -389.34868 -389.34868 -2.7192413 -5.0799223 -2.831833 -0.24596869 -389.34868 0 1371900 -389.34868 -389.34868 -0.43164021 0.79941706 -0.84283688 -1.2515008 -389.34868 0 1372000 -389.34868 -389.34868 -0.11948651 -0.30003837 -0.13866157 0.080240422 -389.34868 0 1372100 -389.34868 -389.34868 -0.020890641 -0.026684042 0.0038912551 -0.039879137 -389.34868 0 1372200 -389.34868 -389.34868 -0.00029701161 -0.00036517133 -0.00027559457 -0.00025026893 -389.34868 0 1372300 -389.34868 -389.34868 -1.0852957e-06 5.7158476e-06 6.2934922e-07 -9.6010839e-06 -389.34868 0 1372400 -389.34868 -389.34868 -3.6135051e-08 -1.2007498e-08 -3.5511454e-08 -6.0886202e-08 -389.34868 0 1372500 -389.34868 -389.34868 9.0669461e-09 9.6656425e-09 1.1593796e-08 5.9413994e-09 -389.34868 0 1372526 -389.34868 -389.34868 9.6650463e-10 2.9293507e-09 1.218357e-09 -1.2481937e-09 -389.34868 0 Loop time of 0.644096 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.348058736 -389.348683401 -389.348683401 Force two-norm initial, final = 0.267381 6.99941e-12 Force max component initial, final = 0.16396 3.52753e-12 Final line search alpha, max atom move = 1 3.52753e-12 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55184 | 0.55184 | 0.55184 | 0.0 | 85.68 Neigh | 0.0064735 | 0.0064735 | 0.0064735 | 0.0 | 1.01 Comm | 0.020119 | 0.020119 | 0.020119 | 0.0 | 3.12 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.03 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.11 Other | | 0.06475 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1372526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372526 -389.29489 -389.29489 38.470926 -90.245501 -60.389979 266.04826 -389.29489 0 1372600 -389.29641 -389.29641 1.3914394 2.407707 1.0677121 0.69889899 -389.29641 0 1372700 -389.29644 -389.29644 20.693158 18.552518 24.545656 18.981301 -389.29644 0 1372800 -389.29644 -389.29644 0.063010956 0.0062021478 0.14706485 0.035765874 -389.29644 0 1372900 -389.29644 -389.29644 -0.018405736 -0.018137009 -0.018940253 -0.018139946 -389.29644 0 1373000 -389.29644 -389.29644 2.2780198e-08 6.2379407e-07 -2.4165319e-07 -3.1380028e-07 -389.29644 0 1373100 -389.29644 -389.29644 1.3166452e-08 4.5271075e-09 2.393261e-08 1.103964e-08 -389.29644 0 1373165 -389.29644 -389.29644 -9.2675164e-10 -7.1237692e-10 -8.9077839e-10 -1.1770996e-09 -389.29644 0 Loop time of 0.530257 on 1 procs for 639 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 = -389.294891838 -389.296442609 -389.296442609 Force two-norm initial, final = 0.374478 2.1232e-12 Force max component initial, final = 0.320315 1.41682e-12 Final line search alpha, max atom move = 1 1.41682e-12 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42649 | 0.42649 | 0.42649 | 0.0 | 80.43 Neigh | 0.033121 | 0.033121 | 0.033121 | 0.0 | 6.25 Comm | 0.018136 | 0.018136 | 0.018136 | 0.0 | 3.42 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.02 Modify | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.12 Other | | 0.05177 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1373165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373165 -389.22961 -389.22961 76.634262 -56.445412 -33.846231 320.19443 -389.22961 0 1373200 -389.23183 -389.23183 -30.978794 -15.143564 -30.184299 -47.608518 -389.23183 0 1373300 -389.23189 -389.23189 -0.13796877 -0.44917008 0.94785497 -0.9125912 -389.23189 0 1373400 -389.23189 -389.23189 -0.013241732 0.14071431 0.043928212 -0.22436772 -389.23189 0 1373500 -389.23189 -389.23189 0.02219616 -0.093187166 0.0038060615 0.15596959 -389.23189 0 1373600 -389.23189 -389.23189 0.0018796928 -0.034488984 0.027759941 0.012368121 -389.23189 0 1373700 -389.23189 -389.23189 0.00099218151 0.00071958207 0.0016183341 0.0006386283 -389.23189 0 1373800 -389.23189 -389.23189 1.6076379e-06 -2.3018837e-06 6.692364e-06 4.3243351e-07 -389.23189 0 1373900 -389.23189 -389.23189 1.2347518e-07 -1.4026894e-08 8.3038626e-08 3.0141379e-07 -389.23189 0 1374000 -389.23189 -389.23189 -2.3794455e-07 -1.8254541e-07 -2.7020516e-07 -2.6108309e-07 -389.23189 0 1374100 -389.23189 -389.23189 1.8359738e-09 2.0121844e-09 6.1842333e-10 2.8773137e-09 -389.23189 0 1374149 -389.23189 -389.23189 -1.0247491e-09 -8.310366e-10 1.6782483e-10 -2.4110356e-09 -389.23189 0 Loop time of 0.759735 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.229613545 -389.231886319 -389.231886319 Force two-norm initial, final = 0.431723 3.16822e-12 Force max component initial, final = 0.385526 2.90235e-12 Final line search alpha, max atom move = 1 2.90235e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64077 | 0.64077 | 0.64077 | 0.0 | 84.34 Neigh | 0.021213 | 0.021213 | 0.021213 | 0.0 | 2.79 Comm | 0.023986 | 0.023986 | 0.023986 | 0.0 | 3.16 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.03 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.12 Other | | 0.07266 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374149 -389.15856 -389.15856 81.451452 -34.216099 -46.116229 324.68668 -389.15856 0 1374200 -389.16101 -389.16101 -3.5206977 -11.032899 -4.1853564 4.6561626 -389.16101 0 1374300 -389.16103 -389.16103 2.418801 1.5065441 5.0638364 0.68602251 -389.16103 0 1374400 -389.16104 -389.16104 0.58629746 1.8897169 -1.6375139 1.5066893 -389.16104 0 1374500 -389.16104 -389.16104 0.21545171 0.59053441 -0.2080719 0.26389263 -389.16104 0 1374600 -389.16104 -389.16104 -0.015018193 0.090574302 -0.039231336 -0.096397545 -389.16104 0 1374700 -389.16104 -389.16104 -0.0002875685 0.00030649236 -0.0030308905 0.0018616926 -389.16104 0 1374800 -389.16104 -389.16104 -8.7255386e-07 -4.3771153e-06 -1.2904375e-06 3.0498912e-06 -389.16104 0 1374900 -389.16104 -389.16104 7.7594778e-08 -4.6225524e-07 -8.8546698e-07 1.5805066e-06 -389.16104 0 1375000 -389.16104 -389.16104 -2.0378641e-09 -2.704224e-09 -1.8512093e-09 -1.558159e-09 -389.16104 0 1375016 -389.16104 -389.16104 2.4837152e-09 3.4860324e-09 1.0452965e-08 -6.487852e-09 -389.16104 0 Loop time of 0.693754 on 1 procs for 867 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 = -389.158563355 -389.161040423 -389.161040423 Force two-norm initial, final = 0.438865 1.71323e-11 Force max component initial, final = 0.390975 1.25899e-11 Final line search alpha, max atom move = 1 1.25899e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56671 | 0.56671 | 0.56671 | 0.0 | 81.69 Neigh | 0.038994 | 0.038994 | 0.038994 | 0.0 | 5.62 Comm | 0.022317 | 0.022317 | 0.022317 | 0.0 | 3.22 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.03 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.11 Other | | 0.06479 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1375016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375016 -389.21701 -389.21701 -135.75402 -0.73336395 -68.381842 -338.14685 -389.21701 0 1375100 -389.21863 -389.21863 1.4968839 6.5485234 8.0757697 -10.133641 -389.21863 0 1375200 -389.21865 -389.21865 0.089880087 0.022689232 -0.088679656 0.33563068 -389.21865 0 1375300 -389.21865 -389.21865 0.063588435 0.22215399 0.4959286 -0.52731728 -389.21865 0 1375400 -389.21865 -389.21865 -0.00011082535 0.0038610765 0.0067662442 -0.010959797 -389.21865 0 1375500 -389.21865 -389.21865 -4.7480706e-06 -0.0001171501 0.000186071 -8.3165114e-05 -389.21865 0 1375600 -389.21865 -389.21865 -1.5581638e-07 5.5773204e-07 -5.198992e-07 -5.0528197e-07 -389.21865 0 1375696 -389.21865 -389.21865 2.0319602e-08 1.3220948e-08 4.3690916e-08 4.046941e-09 -389.21865 0 Loop time of 0.596778 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217010985 -389.218652452 -389.218652452 Force two-norm initial, final = 0.436181 6.57432e-11 Force max component initial, final = 0.407233 5.26072e-11 Final line search alpha, max atom move = 1 5.26072e-11 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46003 | 0.46003 | 0.46003 | 0.0 | 77.09 Neigh | 0.062356 | 0.062356 | 0.062356 | 0.0 | 10.45 Comm | 0.020407 | 0.020407 | 0.020407 | 0.0 | 3.42 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.11 Other | | 0.05321 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 143 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 : 1375696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375696 -389.14913 -389.14913 104.39062 15.896125 -44.652127 341.92788 -389.14913 0 1375700 -389.15008 -389.15008 -179.35203 -385.30542 -439.49125 286.74056 -389.15008 0 1375800 -389.15144 -389.15144 8.5120061 9.7654811 8.9946631 6.7758741 -389.15144 0 1375900 -389.15144 -389.15144 0.025628627 0.0090405004 0.11829443 -0.050449054 -389.15144 0 1376000 -389.15144 -389.15144 0.023382916 -0.088151203 0.060744373 0.097555579 -389.15144 0 1376100 -389.15144 -389.15144 -0.00018314889 -0.0001518869 -0.00028351014 -0.00011404962 -389.15144 0 1376200 -389.15144 -389.15144 -3.7342029e-06 -3.2682108e-06 -4.3411213e-06 -3.5932767e-06 -389.15144 0 1376241 -389.15144 -389.15144 -6.6541505e-09 1.1227004e-07 1.354058e-06 -1.4862904e-06 -389.15144 0 Loop time of 0.419358 on 1 procs for 545 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 = -389.149133372 -389.151437338 -389.151437338 Force two-norm initial, final = 0.450233 2.79482e-09 Force max component initial, final = 0.411708 1.78931e-09 Final line search alpha, max atom move = 1 1.78931e-09 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3459 | 0.3459 | 0.3459 | 0.0 | 82.48 Neigh | 0.020303 | 0.020303 | 0.020303 | 0.0 | 4.84 Comm | 0.013544 | 0.013544 | 0.013544 | 0.0 | 3.23 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.11 Other | | 0.03904 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376241 -389.08733 -389.08733 147.69212 116.33033 -57.570535 384.31656 -389.08733 0 1376300 -389.08953 -389.08953 21.482792 -0.44923125 45.200643 19.696963 -389.08953 0 1376400 -389.08955 -389.08955 1.0197989 -0.25216843 1.4451631 1.8664021 -389.08955 0 1376500 -389.08956 -389.08956 0.29111842 -0.15333439 0.1848502 0.84183946 -389.08956 0 1376600 -389.08956 -389.08956 0.30556811 -1.7035459 1.0555533 1.5646969 -389.08956 0 1376700 -389.08956 -389.08956 0.041878466 0.038383601 0.052217604 0.035034194 -389.08956 0 1376800 -389.08956 -389.08956 3.3424356e-06 1.0105121e-05 2.938731e-06 -3.0165454e-06 -389.08956 0 1376900 -389.08956 -389.08956 8.88073e-08 1.2289125e-07 -7.6171441e-08 2.1970209e-07 -389.08956 0 1377000 -389.08956 -389.08956 -6.374226e-08 -9.4083776e-08 -5.128413e-08 -4.5858873e-08 -389.08956 0 1377025 -389.08956 -389.08956 1.1623613e-07 1.4702089e-07 7.3494758e-08 1.2819273e-07 -389.08956 0 Loop time of 0.586385 on 1 procs for 784 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 = -389.087329842 -389.089556224 -389.089556224 Force two-norm initial, final = 0.513502 2.52243e-10 Force max component initial, final = 0.462823 1.77073e-10 Final line search alpha, max atom move = 1 1.77073e-10 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49162 | 0.49162 | 0.49162 | 0.0 | 83.84 Neigh | 0.021212 | 0.021212 | 0.021212 | 0.0 | 3.62 Comm | 0.018529 | 0.018529 | 0.018529 | 0.0 | 3.16 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.11 Other | | 0.05421 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377025 -389.03516 -389.03516 151.8492 149.364 -57.428188 363.6118 -389.03516 0 1377100 -389.03672 -389.03672 0.62246669 0.94931568 0.045392592 0.87269179 -389.03672 0 1377200 -389.03672 -389.03672 0.33071128 1.3604097 1.3364654 -1.7047412 -389.03672 0 1377300 -389.03672 -389.03672 0.50030093 0.67166522 0.28372914 0.54550844 -389.03672 0 1377400 -389.03672 -389.03672 -0.21238689 -0.24377067 -0.38835188 -0.0050381286 -389.03672 0 1377485 -389.03672 -389.03672 -0.00022597527 -0.00032949989 -0.00074854317 0.00040011726 -389.03672 0 Loop time of 0.383484 on 1 procs for 460 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 = -389.035155373 -389.036722253 -389.036722253 Force two-norm initial, final = 0.493435 2.87267e-06 Force max component initial, final = 0.437992 9.0214e-07 Final line search alpha, max atom move = 1 9.0214e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30985 | 0.30985 | 0.30985 | 0.0 | 80.80 Neigh | 0.025218 | 0.025218 | 0.025218 | 0.0 | 6.58 Comm | 0.012413 | 0.012413 | 0.012413 | 0.0 | 3.24 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.11 Other | | 0.0355 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377485 -388.99394 -388.99394 123.08984 100.07663 -42.288405 311.4813 -388.99394 0 1377500 -388.99468 -388.99468 -8.7752321 -9.9725477 -86.915094 70.561945 -388.99468 0 1377600 -388.99484 -388.99484 1.6217554 1.8895909 4.2467201 -1.2710449 -388.99484 0 1377700 -388.99484 -388.99484 -0.011278438 0.20516669 0.40732013 -0.64632213 -388.99484 0 1377800 -388.99484 -388.99484 0.14936757 0.16194219 0.13639708 0.14976345 -388.99484 0 1377900 -388.99484 -388.99484 0.0059767339 0.026226897 0.0020232462 -0.010319942 -388.99484 0 1378000 -388.99484 -388.99484 -0.0016089397 -0.0019909967 -0.0014403547 -0.0013954677 -388.99484 0 1378100 -388.99484 -388.99484 0.00019363192 0.00021777099 0.00015542344 0.00020770131 -388.99484 0 1378184 -388.99484 -388.99484 6.0235633e-06 6.4751272e-06 5.1095167e-06 6.486046e-06 -388.99484 0 Loop time of 0.54072 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.993943434 -388.994844566 -388.994844566 Force two-norm initial, final = 0.405367 1.26495e-08 Force max component initial, final = 0.375291 7.81387e-09 Final line search alpha, max atom move = 1 7.81387e-09 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45394 | 0.45394 | 0.45394 | 0.0 | 83.95 Neigh | 0.017164 | 0.017164 | 0.017164 | 0.0 | 3.17 Comm | 0.017404 | 0.017404 | 0.017404 | 0.0 | 3.22 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.12 Other | | 0.05142 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 44 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378184 -388.96572 -388.96572 81.597346 16.703896 -20.482176 248.57032 -388.96572 0 1378200 -388.96602 -388.96602 -0.35391676 0.026464535 2.5916908 -3.6799057 -388.96602 0 1378300 -388.96613 -388.96613 0.9769028 1.9639886 0.77434099 0.19237883 -388.96613 0 1378400 -388.96613 -388.96613 -0.13984701 -0.093922242 -0.17405654 -0.15156226 -388.96613 0 1378500 -388.96613 -388.96613 -0.44282532 -0.30565748 -0.36278723 -0.66003125 -388.96613 0 1378600 -388.96613 -388.96613 -0.0016127981 -0.0084303987 0.0053714063 -0.0017794019 -388.96613 0 1378700 -388.96613 -388.96613 -4.9050413e-05 -0.00017896167 3.6358487e-05 -4.5480554e-06 -388.96613 0 1378800 -388.96613 -388.96613 6.00806e-06 1.6076793e-05 -1.1075439e-05 1.3022826e-05 -388.96613 0 1378853 -388.96613 -388.96613 -7.4065983e-08 -7.6311794e-07 -1.4576958e-06 1.9986157e-06 -388.96613 0 Loop time of 0.520176 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.965724896 -388.966129839 -388.966129839 Force two-norm initial, final = 0.303998 3.19602e-09 Force max component initial, final = 0.299554 2.40819e-09 Final line search alpha, max atom move = 1 2.40819e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43996 | 0.43996 | 0.43996 | 0.0 | 84.58 Neigh | 0.013346 | 0.013346 | 0.013346 | 0.0 | 2.57 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 3.13 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.04985 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 34 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378853 -388.95052 -388.95052 105.55907 32.201227 4.469482 280.00649 -388.95052 0 1378900 -388.95093 -388.95093 -2.6663983 0.89651311 -6.5469403 -2.3487678 -388.95093 0 1379000 -388.95095 -388.95095 0.81289726 1.5685833 -0.15763001 1.0277385 -388.95095 0 1379100 -388.95095 -388.95095 -0.055304691 -0.092668632 0.010421895 -0.083667336 -388.95095 0 1379200 -388.95095 -388.95095 -0.01578124 -0.021562821 -0.017323017 -0.0084578829 -388.95095 0 1379300 -388.95095 -388.95095 -0.0042930513 -0.0027805981 -0.0053158562 -0.0047826995 -388.95095 0 1379400 -388.95095 -388.95095 8.3100836e-06 -3.0782968e-05 6.8342532e-05 -1.2629313e-05 -388.95095 0 1379500 -388.95095 -388.95095 3.958049e-08 1.7869902e-08 5.190375e-08 4.8967818e-08 -388.95095 0 1379581 -388.95095 -388.95095 1.0497474e-09 5.8681084e-09 -2.0642775e-10 -2.5124385e-09 -388.95095 0 Loop time of 0.571603 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.950515625 -388.95095379 -388.95095379 Force two-norm initial, final = 0.341587 1.21402e-11 Force max component initial, final = 0.337484 7.07404e-12 Final line search alpha, max atom move = 1 7.07404e-12 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47683 | 0.47683 | 0.47683 | 0.0 | 83.42 Neigh | 0.019696 | 0.019696 | 0.019696 | 0.0 | 3.45 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 3.27 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.12 Other | | 0.05559 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379581 -388.9479 -388.9479 145.16796 86.783209 29.213646 319.50703 -388.9479 0 1379600 -388.94833 -388.94833 1.8599567 11.885018 -2.8930493 -3.4120987 -388.94833 0 1379700 -388.94846 -388.94846 0.014930006 -0.092511265 0.07089239 0.066408894 -388.94846 0 1379800 -388.94847 -388.94847 0.75220273 0.69323794 0.73401352 0.82935672 -388.94847 0 1379900 -388.94847 -388.94847 0.0036709591 0.03473437 -0.046094411 0.022372918 -388.94847 0 1380000 -388.94847 -388.94847 -6.3671677e-07 9.3019366e-06 0.00011847389 -0.00012968597 -388.94847 0 1380100 -388.94847 -388.94847 5.7378824e-08 3.0216602e-08 1.043723e-07 3.7547569e-08 -388.94847 0 1380200 -388.94847 -388.94847 1.61711e-09 1.6632282e-09 1.5631184e-09 1.6249834e-09 -388.94847 0 1380208 -388.94847 -388.94847 4.6772047e-09 4.4897931e-09 5.6760414e-09 3.8657796e-09 -388.94847 0 Loop time of 0.48593 on 1 procs for 627 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 = -388.947898602 -388.948465568 -388.948465568 Force two-norm initial, final = 0.402582 1.17558e-11 Force max component initial, final = 0.385156 6.84472e-12 Final line search alpha, max atom move = 1 6.84472e-12 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4014 | 0.4014 | 0.4014 | 0.0 | 82.60 Neigh | 0.023466 | 0.023466 | 0.023466 | 0.0 | 4.83 Comm | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.36 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.11 Other | | 0.04407 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 61 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380208 -388.95912 -388.95912 163.98467 120.9468 53.190131 317.81709 -388.95912 0 1380300 -388.95968 -388.95968 -2.8742347 -2.0680699 -2.4887469 -4.0658874 -388.95968 0 1380400 -388.95968 -388.95968 -2.0737845 -1.3595008 0.13424489 -4.9960976 -388.95968 0 1380500 -388.95969 -388.95969 -1.9589398 -2.2738433 -1.9120296 -1.6909464 -388.95969 0 1380600 -388.95969 -388.95969 0.001476339 0.14827444 0.0048173653 -0.14866279 -388.95969 0 1380700 -388.95969 -388.95969 -0.0032917675 -0.0035993225 -0.0050351018 -0.0012408782 -388.95969 0 1380800 -388.95969 -388.95969 7.5503231e-05 -0.0002765287 0.00061243549 -0.0001093971 -388.95969 0 1380900 -388.95969 -388.95969 1.436163e-05 2.3650001e-05 1.3148195e-06 1.8120069e-05 -388.95969 0 1381000 -388.95969 -388.95969 -1.6200395e-09 -7.2627299e-10 1.2988935e-10 -4.2637348e-09 -388.95969 0 1381100 -388.95969 -388.95969 1.9146087e-08 3.2941016e-08 9.1260965e-09 1.5371147e-08 -388.95969 0 1381141 -388.95969 -388.95969 2.8138067e-10 3.2101171e-10 -6.4264622e-10 1.1657765e-09 -388.95969 0 Loop time of 0.739383 on 1 procs for 933 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959124948 -388.959688618 -388.959688618 Force two-norm initial, final = 0.416703 1.98161e-12 Force max component initial, final = 0.383205 1.40554e-12 Final line search alpha, max atom move = 1 1.40554e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62424 | 0.62424 | 0.62424 | 0.0 | 84.43 Neigh | 0.019082 | 0.019082 | 0.019082 | 0.0 | 2.58 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 3.26 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.12 Other | | 0.07093 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15463 ave 15463 max 15463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15463 Ave neighs/atom = 133.302 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381141 -388.98364 -388.98364 90.558002 10.150711 71.901026 189.62227 -388.98364 0 1381200 -388.98382 -388.98382 2.454245 2.6947384 10.809179 -6.1411826 -388.98382 0 1381300 -388.98383 -388.98383 0.19322979 -0.28562891 0.43669406 0.42862422 -388.98383 0 1381400 -388.98383 -388.98383 0.38237861 0.57115461 0.37968774 0.19629347 -388.98383 0 1381500 -388.98383 -388.98383 0.0079354426 -0.26473771 -0.0025909152 0.29113495 -388.98383 0 1381600 -388.98383 -388.98383 0.00014302699 0.0007948417 -0.0010342733 0.00066851261 -388.98383 0 1381700 -388.98383 -388.98383 6.0232074e-08 -9.9374382e-07 4.480144e-07 7.2642564e-07 -388.98383 0 1381791 -388.98383 -388.98383 -3.2443889e-09 -3.6874589e-09 -4.7826797e-09 -1.2630281e-09 -388.98383 0 Loop time of 0.535226 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 = -388.98363737 -388.983830311 -388.983830311 Force two-norm initial, final = 0.246857 9.50914e-12 Force max component initial, final = 0.228693 5.76883e-12 Final line search alpha, max atom move = 1 5.76883e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4453 | 0.4453 | 0.4453 | 0.0 | 83.20 Neigh | 0.02041 | 0.02041 | 0.02041 | 0.0 | 3.81 Comm | 0.017747 | 0.017747 | 0.017747 | 0.0 | 3.32 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.11 Other | | 0.05105 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381791 -389.0172 -389.0172 6.3632659 -114.77024 90.82537 43.034668 -389.0172 0 1381800 -389.01748 -389.01748 -10.511219 10.986566 -25.03208 -17.488142 -389.01748 0 1381900 -389.01748 -389.01748 0.058781069 0.10391747 -0.16695771 0.23938344 -389.01748 0 1382000 -389.01748 -389.01748 0.0003770898 0.0003686367 0.00046788394 0.00029474875 -389.01748 0 1382100 -389.01748 -389.01748 5.8624832e-06 -8.8182531e-07 6.2617679e-06 1.2207507e-05 -389.01748 0 1382200 -389.01748 -389.01748 8.3776981e-09 -5.2065449e-08 4.7284417e-08 2.9914126e-08 -389.01748 0 1382300 -389.01748 -389.01748 -4.6389243e-10 -3.5451109e-09 4.9814254e-09 -2.8279917e-09 -389.01748 0 1382306 -389.01748 -389.01748 1.2650232e-08 1.3999523e-08 1.0596138e-08 1.3355034e-08 -389.01748 0 Loop time of 0.393428 on 1 procs for 515 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 = -389.017203542 -389.017482285 -389.017482285 Force two-norm initial, final = 0.194427 2.73895e-11 Force max component initial, final = 0.138436 1.68898e-11 Final line search alpha, max atom move = 1 1.68898e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33831 | 0.33831 | 0.33831 | 0.0 | 85.99 Neigh | 0.0039294 | 0.0039294 | 0.0039294 | 0.0 | 1.00 Comm | 0.012617 | 0.012617 | 0.012617 | 0.0 | 3.21 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.03 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.12 Other | | 0.03796 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382306 -389.05757 -389.05757 -38.551014 -155.06887 110.54977 -71.133943 -389.05757 0 1382400 -389.05828 -389.05828 1.9446234 3.5530292 1.8491866 0.43165444 -389.05828 0 1382500 -389.05828 -389.05828 -0.70052164 -0.5133514 -0.97603819 -0.61217532 -389.05828 0 1382600 -389.05828 -389.05828 -0.032204268 -0.26864986 0.21779932 -0.045762254 -389.05828 0 1382700 -389.05828 -389.05828 -0.026686185 -0.029577652 -0.04902915 -0.0014517534 -389.05828 0 1382800 -389.05828 -389.05828 0.0026805078 0.0026660771 0.0029114219 0.0024640244 -389.05828 0 1382900 -389.05828 -389.05828 -9.5904391e-06 -6.7897576e-06 -1.5439672e-05 -6.5418876e-06 -389.05828 0 1383000 -389.05828 -389.05828 2.3910806e-11 3.3815438e-10 3.04895e-09 -3.3153719e-09 -389.05828 0 1383100 -389.05828 -389.05828 -2.0778338e-08 8.3896164e-10 -3.3860072e-08 -2.9313903e-08 -389.05828 0 1383200 -389.05828 -389.05828 -1.4551712e-09 3.0109356e-09 -5.021649e-09 -2.3548002e-09 -389.05828 0 1383300 -389.05828 -389.05828 -1.6756143e-09 -3.8894513e-09 -8.4978867e-10 -2.8760281e-10 -389.05828 0 1383321 -389.05828 -389.05828 -3.5663788e-10 -9.1926866e-10 -9.094161e-10 7.5877112e-10 -389.05828 0 Loop time of 0.782279 on 1 procs for 1015 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 = -389.057568481 -389.058282587 -389.058282587 Force two-norm initial, final = 0.262212 2.24745e-12 Force max component initial, final = 0.187042 1.10899e-12 Final line search alpha, max atom move = 1 1.10899e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67313 | 0.67313 | 0.67313 | 0.0 | 86.05 Neigh | 0.0061004 | 0.0061004 | 0.0061004 | 0.0 | 0.78 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 3.23 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.03 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.12 Other | | 0.07666 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383321 -389.10411 -389.10411 -75.689985 -154.12839 106.7461 -179.68767 -389.10411 0 1383400 -389.10555 -389.10555 17.787403 22.055725 11.404185 19.902298 -389.10555 0 1383500 -389.10556 -389.10556 0.0064419572 0.83528948 -0.99683007 0.18086646 -389.10556 0 1383600 -389.10556 -389.10556 -0.0089082977 -0.004871587 -0.014863037 -0.006990269 -389.10556 0 1383700 -389.10556 -389.10556 -6.778699e-07 -1.7755214e-06 -1.5053958e-06 1.2473074e-06 -389.10556 0 1383800 -389.10556 -389.10556 -6.2118306e-08 -1.2688549e-07 -5.7889937e-08 -1.5794884e-09 -389.10556 0 1383900 -389.10556 -389.10556 -4.2580163e-09 -2.8925406e-08 -5.7670654e-09 2.1918422e-08 -389.10556 0 1383932 -389.10556 -389.10556 -1.7007316e-09 -1.6371294e-09 -1.401688e-09 -2.0633773e-09 -389.10556 0 Loop time of 0.4818 on 1 procs for 611 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 = -389.104112152 -389.105558157 -389.105558157 Force two-norm initial, final = 0.336772 3.96089e-12 Force max component initial, final = 0.216715 2.48869e-12 Final line search alpha, max atom move = 1 2.48869e-12 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40608 | 0.40608 | 0.40608 | 0.0 | 84.28 Neigh | 0.013754 | 0.013754 | 0.013754 | 0.0 | 2.85 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 3.28 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.11 Other | | 0.0455 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383932 -389.15618 -389.15618 -93.460158 -111.35366 83.42159 -252.4484 -389.15618 0 1384000 -389.15812 -389.15812 1.1557911 1.1811106 0.53620652 1.750056 -389.15812 0 1384100 -389.15813 -389.15813 0.036022438 0.64196232 -0.40366725 -0.13022775 -389.15813 0 1384200 -389.15813 -389.15813 0.018239567 0.1249343 -0.08730795 0.017092355 -389.15813 0 1384300 -389.15813 -389.15813 0.0034298675 0.020943538 -0.087629949 0.076976013 -389.15813 0 1384400 -389.15813 -389.15813 0.00020909147 0.00023924824 0.00020635588 0.0001816703 -389.15813 0 1384500 -389.15813 -389.15813 1.1748046e-07 8.8156915e-08 1.0473222e-07 1.5955225e-07 -389.15813 0 1384600 -389.15813 -389.15813 -1.1942675e-08 -3.016795e-08 6.3186734e-08 -6.8846808e-08 -389.15813 0 1384631 -389.15813 -389.15813 -1.3556935e-08 -1.1436343e-08 -1.2710377e-08 -1.6524085e-08 -389.15813 0 Loop time of 0.56312 on 1 procs for 699 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 = -389.156181237 -389.158133215 -389.158133215 Force two-norm initial, final = 0.374431 2.94944e-11 Force max component initial, final = 0.304421 1.99283e-11 Final line search alpha, max atom move = 1 1.99283e-11 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47581 | 0.47581 | 0.47581 | 0.0 | 84.50 Neigh | 0.013787 | 0.013787 | 0.013787 | 0.0 | 2.45 Comm | 0.01843 | 0.01843 | 0.01843 | 0.0 | 3.27 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.02 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.12 Other | | 0.05432 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15471 ave 15471 max 15471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15471 Ave neighs/atom = 133.371 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 : 1384631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384631 -389.21059 -389.21059 -101.94467 -68.559342 49.883385 -287.15804 -389.21059 0 1384700 -389.21247 -389.21247 -2.8019383 -3.4680746 -2.5198444 -2.4178959 -389.21247 0 1384800 -389.21249 -389.21249 -0.011959349 -0.4409301 -0.052557242 0.4576093 -389.21249 0 1384900 -389.21249 -389.21249 0.013361024 0.021730601 0.0026703262 0.015682144 -389.21249 0 1385000 -389.21249 -389.21249 -7.7532009e-08 1.6260822e-07 -2.6502294e-07 -1.301813e-07 -389.21249 0 1385100 -389.21249 -389.21249 2.2129174e-08 -1.5566556e-07 1.9529508e-07 2.6757997e-08 -389.21249 0 1385137 -389.21249 -389.21249 1.7101189e-09 3.7178571e-09 -5.1299883e-10 1.9254984e-09 -389.21249 0 Loop time of 0.433181 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210585453 -389.212486177 -389.212486177 Force two-norm initial, final = 0.384395 8.30029e-12 Force max component initial, final = 0.346212 4.48175e-12 Final line search alpha, max atom move = 1 4.48175e-12 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35544 | 0.35544 | 0.35544 | 0.0 | 82.05 Neigh | 0.021397 | 0.021397 | 0.021397 | 0.0 | 4.94 Comm | 0.014571 | 0.014571 | 0.014571 | 0.0 | 3.36 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.11 Other | | 0.04121 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385137 -389.26214 -389.26214 -102.00534 -14.94002 25.689671 -316.76567 -389.26214 0 1385200 -389.26383 -389.26383 -3.9577832 -11.773616 -2.939956 2.8402219 -389.26383 0 1385300 -389.26387 -389.26387 -0.68762927 -1.7639478 -0.071402022 -0.22753794 -389.26387 0 1385400 -389.26388 -389.26388 -0.11492567 0.078105291 -0.5147357 0.091853388 -389.26388 0 1385500 -389.26388 -389.26388 -0.49652356 -0.3716444 -0.42536782 -0.69255845 -389.26388 0 1385600 -389.26388 -389.26388 -0.021580277 -0.041003662 -0.019955029 -0.0037821383 -389.26388 0 1385700 -389.26388 -389.26388 -1.3866712e-05 -0.00010127502 -3.5768489e-05 9.5443377e-05 -389.26388 0 1385800 -389.26388 -389.26388 0.00012733073 7.9480142e-05 4.6817433e-05 0.00025569462 -389.26388 0 1385900 -389.26388 -389.26388 -1.1366628e-07 -5.9803578e-07 7.2482662e-07 -4.6778969e-07 -389.26388 0 1386000 -389.26388 -389.26388 -1.0388793e-08 1.0675818e-08 -4.2101043e-08 2.5884556e-10 -389.26388 0 1386094 -389.26388 -389.26388 -2.0923426e-09 -1.3066784e-09 -2.9850896e-09 -1.9852599e-09 -389.26388 0 Loop time of 0.78272 on 1 procs for 957 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 = -389.262139041 -389.263875321 -389.263875321 Force two-norm initial, final = 0.400822 4.74539e-12 Force max component initial, final = 0.381836 3.59705e-12 Final line search alpha, max atom move = 1 3.59705e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6316 | 0.6316 | 0.6316 | 0.0 | 80.69 Neigh | 0.05368 | 0.05368 | 0.05368 | 0.0 | 6.86 Comm | 0.025596 | 0.025596 | 0.025596 | 0.0 | 3.27 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.11 Other | | 0.0708 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 126 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 : 1386094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386094 -389.30593 -389.30593 -70.237684 72.153295 19.565546 -302.43189 -389.30593 0 1386100 -389.30664 -389.30664 73.351648 42.391518 58.199878 119.46355 -389.30664 0 1386200 -389.3071 -389.3071 -3.8805594 -5.4592947 -9.2351241 3.0527408 -389.3071 0 1386300 -389.30713 -389.30713 2.9947684 3.3163298 2.9106099 2.7573655 -389.30713 0 1386400 -389.30713 -389.30713 -0.012489218 -0.020320357 -0.097984795 0.080837498 -389.30713 0 1386466 -389.30713 -389.30713 -0.070645388 -0.077000258 -0.094347776 -0.040588129 -389.30713 0 Loop time of 0.344774 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305928931 -389.307126192 -389.307126192 Force two-norm initial, final = 0.385295 0.000154841 Force max component initial, final = 0.364489 0.00011368 Final line search alpha, max atom move = 1 0.00011368 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25795 | 0.25795 | 0.25795 | 0.0 | 74.82 Neigh | 0.044857 | 0.044857 | 0.044857 | 0.0 | 13.01 Comm | 0.011958 | 0.011958 | 0.011958 | 0.0 | 3.47 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.11 Other | | 0.02957 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 110 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386466 -389.33536 -389.33536 -23.850026 129.77126 29.32678 -230.64811 -389.33536 0 1386500 -389.33575 -389.33575 -45.737248 -54.839403 -42.917134 -39.455207 -389.33575 0 1386600 -389.33583 -389.33583 4.2830121 4.4875503 4.7792111 3.5822748 -389.33583 0 1386700 -389.33583 -389.33583 -0.35875208 -0.44810856 -0.51939488 -0.1087528 -389.33583 0 1386800 -389.33583 -389.33583 0.13911378 0.25622627 0.33932522 -0.17821015 -389.33583 0 1386900 -389.33583 -389.33583 -0.00036556176 -0.0013391735 -0.00052329938 0.00076578762 -389.33583 0 1386968 -389.33583 -389.33583 -2.0555933e-06 -2.6305281e-06 -3.6742305e-06 1.3797853e-07 -389.33583 0 Loop time of 0.449614 on 1 procs for 502 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 = -389.335358496 -389.335831125 -389.335831125 Force two-norm initial, final = 0.323566 1.57935e-08 Force max component initial, final = 0.277938 4.42701e-09 Final line search alpha, max atom move = 1 4.42701e-09 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34188 | 0.34188 | 0.34188 | 0.0 | 76.04 Neigh | 0.052842 | 0.052842 | 0.052842 | 0.0 | 11.75 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 3.41 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.10 Other | | 0.03899 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 127 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 : 1386968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386968 -389.34576 -389.34576 -27.246721 95.647221 10.677975 -188.06536 -389.34576 0 1387000 -389.34593 -389.34593 -0.79832144 -0.14273545 1.824989 -4.0772179 -389.34593 0 1387100 -389.34597 -389.34597 -0.00070525808 0.012492606 0.0018433392 -0.01645172 -389.34597 0 1387200 -389.34597 -389.34597 -0.046677393 -0.041336031 -0.051681062 -0.047015086 -389.34597 0 1387300 -389.34597 -389.34597 -0.00037264426 -0.00046988488 -2.6492669e-05 -0.00062155522 -389.34597 0 1387400 -389.34597 -389.34597 -3.5555832e-07 -4.1755305e-07 -3.0119875e-07 -3.4792316e-07 -389.34597 0 1387500 -389.34597 -389.34597 -4.9715554e-09 -4.9480136e-09 -4.7435079e-09 -5.2231447e-09 -389.34597 0 1387561 -389.34597 -389.34597 -4.3326188e-09 -4.6938901e-09 -6.1735181e-10 -7.6866146e-09 -389.34597 0 Loop time of 0.481068 on 1 procs for 593 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345757566 -389.345966428 -389.345966428 Force two-norm initial, final = 0.255419 1.12736e-11 Force max component initial, final = 0.226611 9.26427e-12 Final line search alpha, max atom move = 1 9.26427e-12 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40561 | 0.40561 | 0.40561 | 0.0 | 84.31 Neigh | 0.012814 | 0.012814 | 0.012814 | 0.0 | 2.66 Comm | 0.015177 | 0.015177 | 0.015177 | 0.0 | 3.15 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.12 Other | | 0.04678 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387561 -389.33598 -389.33598 -39.642483 35.433221 -19.349027 -135.01164 -389.33598 0 1387600 -389.33611 -389.33611 9.7433343 7.5332408 11.290287 10.406475 -389.33611 0 1387700 -389.33612 -389.33612 1.3026645 2.9563465 1.0237728 -0.07212585 -389.33612 0 1387800 -389.33612 -389.33612 0.24698042 0.3912241 0.48069183 -0.13097467 -389.33612 0 1387900 -389.33612 -389.33612 0.018412559 -0.010262705 0.22267411 -0.15717373 -389.33612 0 1388000 -389.33612 -389.33612 -0.0015921985 -0.0019273203 -0.0037232734 0.00087399816 -389.33612 0 1388100 -389.33612 -389.33612 0.0010959932 0.0012066481 0.00093555028 0.0011457813 -389.33612 0 1388200 -389.33612 -389.33612 -7.4791653e-07 -1.207508e-05 2.8464924e-05 -1.8633594e-05 -389.33612 0 1388300 -389.33612 -389.33612 1.1433474e-06 1.0741425e-06 1.2945324e-06 1.0613673e-06 -389.33612 0 1388369 -389.33612 -389.33612 1.3878847e-09 3.1015099e-09 1.8660989e-09 -8.0395468e-10 -389.33612 0 Loop time of 0.633393 on 1 procs for 808 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335983531 -389.336122915 -389.336122915 Force two-norm initial, final = 0.173603 6.52863e-12 Force max component initial, final = 0.162676 3.73645e-12 Final line search alpha, max atom move = 1 3.73645e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53796 | 0.53796 | 0.53796 | 0.0 | 84.93 Neigh | 0.014445 | 0.014445 | 0.014445 | 0.0 | 2.28 Comm | 0.019556 | 0.019556 | 0.019556 | 0.0 | 3.09 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.11 Other | | 0.06057 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388369 -389.3047 -389.3047 -17.537228 -13.256836 -40.504557 1.1497085 -389.3047 0 1388400 -389.30515 -389.30515 -0.011958053 0.28174879 -0.11209434 -0.20552861 -389.30515 0 1388471 -389.30515 -389.30515 -0.015619451 -0.027374757 -0.045445346 0.025961748 -389.30515 0 Loop time of 0.0747912 on 1 procs for 102 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 = -389.304696267 -389.30514822 -389.30514822 Force two-norm initial, final = 0.101174 7.19506e-05 Force max component initial, final = 0.0488016 5.4754e-05 Final line search alpha, max atom move = 1 5.4754e-05 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062854 | 0.062854 | 0.062854 | 0.0 | 84.04 Neigh | 0.0028789 | 0.0028789 | 0.0028789 | 0.0 | 3.85 Comm | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 3.10 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.02 Modify | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.12 Other | | 0.006631 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1388471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388471 -389.25237 -389.25237 -5.469791 -71.623703 -58.089493 113.30382 -389.25237 0 1388500 -389.25343 -389.25343 -0.86367765 -5.615378 -1.586098 4.6104431 -389.25343 0 1388600 -389.25344 -389.25344 -0.041290381 -0.037316557 -0.03682348 -0.049731106 -389.25344 0 1388700 -389.25344 -389.25344 -0.00090084698 -0.0015948472 -0.0006591941 -0.00044849966 -389.25344 0 1388800 -389.25344 -389.25344 -1.1527859e-06 3.236209e-06 -1.0371019e-05 3.676452e-06 -389.25344 0 1388900 -389.25344 -389.25344 2.3168838e-08 3.2543802e-08 1.1088358e-08 2.5874354e-08 -389.25344 0 1388965 -389.25344 -389.25344 1.2316507e-08 7.7097068e-09 3.4808692e-08 -5.568878e-09 -389.25344 0 Loop time of 0.395564 on 1 procs for 494 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.25237117 -389.253439294 -389.253439294 Force two-norm initial, final = 0.219272 4.45801e-11 Force max component initial, final = 0.13651 4.19389e-11 Final line search alpha, max atom move = 1 4.19389e-11 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33499 | 0.33499 | 0.33499 | 0.0 | 84.69 Neigh | 0.0097373 | 0.0097373 | 0.0097373 | 0.0 | 2.46 Comm | 0.012378 | 0.012378 | 0.012378 | 0.0 | 3.13 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.0379 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1388965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388965 -389.18183 -389.18183 3.9184297 -119.8008 -72.326188 203.88227 -389.18183 0 1389000 -389.18362 -389.18362 -5.3496077 -3.6640521 -8.8806532 -3.5041178 -389.18362 0 1389100 -389.18364 -389.18364 -2.3332853 -2.519165 -2.7267026 -1.7539884 -389.18364 0 1389200 -389.18364 -389.18364 -0.62643136 -0.72696249 -0.94686686 -0.20546474 -389.18364 0 1389300 -389.18364 -389.18364 -0.30740272 -0.38688922 -0.1962497 -0.33906923 -389.18364 0 1389400 -389.18364 -389.18364 0.0010614454 0.013044485 0.01703973 -0.026899879 -389.18364 0 1389500 -389.18364 -389.18364 0.00073008757 -0.0012173071 0.0018816161 0.0015259537 -389.18364 0 1389600 -389.18364 -389.18364 1.1008533e-05 1.0871028e-05 1.2854046e-05 9.3005231e-06 -389.18364 0 1389700 -389.18364 -389.18364 1.0111196e-07 9.2480945e-08 1.1011096e-07 1.0074397e-07 -389.18364 0 1389727 -389.18364 -389.18364 2.3061856e-09 3.6613059e-09 -7.6181232e-09 1.0875374e-08 -389.18364 0 Loop time of 0.590113 on 1 procs for 762 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 = -389.181826852 -389.183639036 -389.183639036 Force two-norm initial, final = 0.341745 6.29494e-11 Force max component initial, final = 0.245639 1.35584e-11 Final line search alpha, max atom move = 1 1.35584e-11 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50274 | 0.50274 | 0.50274 | 0.0 | 85.19 Neigh | 0.012057 | 0.012057 | 0.012057 | 0.0 | 2.04 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 3.12 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.11 Other | | 0.05607 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389727 -389.09825 -389.09825 12.825804 -154.58261 -78.898625 271.95865 -389.09825 0 1389800 -389.10081 -389.10081 0.49200439 0.40038957 3.977843 -2.9022194 -389.10081 0 1389900 -389.10081 -389.10081 0.40336162 1.226724 0.25961682 -0.27625597 -389.10081 0 1390000 -389.10081 -389.10081 6.8412286e-05 0.065299451 -0.086294438 0.021200224 -389.10081 0 1390100 -389.10081 -389.10081 0.0050753819 0.014467013 -0.0018278883 0.0025870214 -389.10081 0 1390200 -389.10081 -389.10081 0.00038912689 0.00041117487 0.00038905734 0.00036714846 -389.10081 0 1390300 -389.10081 -389.10081 5.8324617e-07 2.3648209e-06 1.1971767e-05 -1.2586849e-05 -389.10081 0 1390400 -389.10081 -389.10081 7.8107924e-08 8.3383452e-08 7.3704906e-08 7.7235416e-08 -389.10081 0 1390401 -389.10081 -389.10081 -2.9369156e-08 -3.3140809e-08 1.1692933e-07 -1.7189599e-07 -389.10081 0 Loop time of 0.533537 on 1 procs for 674 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098247518 -389.100813589 -389.100813589 Force two-norm initial, final = 0.43546 2.73937e-10 Force max component initial, final = 0.32766 2.07047e-10 Final line search alpha, max atom move = 1 2.07047e-10 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45678 | 0.45678 | 0.45678 | 0.0 | 85.61 Neigh | 0.0080178 | 0.0080178 | 0.0080178 | 0.0 | 1.50 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 3.06 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.12 Other | | 0.05166 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 21 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390401 -389.00912 -389.00912 72.774848 -104.3014 -54.340809 376.96675 -389.00912 0 1390500 -389.01287 -389.01287 0.11101672 0.51170772 -0.18268608 0.0040285189 -389.01287 0 1390600 -389.01287 -389.01287 0.16514164 0.45594621 -0.63643148 0.6759102 -389.01287 0 1390700 -389.01287 -389.01287 0.54402643 0.40968434 0.74822228 0.47417269 -389.01287 0 1390800 -389.01287 -389.01287 -0.073678535 -0.047622082 -0.14953708 -0.023876448 -389.01287 0 1390900 -389.01287 -389.01287 0.00022722466 -0.0014057213 0.013624273 -0.011536878 -389.01287 0 1391000 -389.01287 -389.01287 0.0018597719 0.0016195839 0.0027939472 0.0011657845 -389.01287 0 1391100 -389.01287 -389.01287 -1.3092527e-07 2.8261013e-07 -2.2332291e-06 1.5578432e-06 -389.01287 0 1391200 -389.01287 -389.01287 -7.4873179e-10 -3.6893639e-10 -1.3202857e-09 -5.5697323e-10 -389.01287 0 1391201 -389.01287 -389.01287 6.7149615e-08 6.071226e-08 7.139188e-08 6.9344705e-08 -389.01287 0 Loop time of 0.635222 on 1 procs for 800 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 = -389.009119465 -389.01287035 -389.01287035 Force two-norm initial, final = 0.526633 1.41219e-10 Force max component initial, final = 0.454189 8.60345e-11 Final line search alpha, max atom move = 1 8.60345e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53618 | 0.53618 | 0.53618 | 0.0 | 84.41 Neigh | 0.017798 | 0.017798 | 0.017798 | 0.0 | 2.80 Comm | 0.019732 | 0.019732 | 0.019732 | 0.0 | 3.11 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.12 Other | | 0.06058 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391201 -388.92607 -388.92607 169.276 36.918701 -20.325646 491.23494 -388.92607 0 1391300 -388.93085 -388.93085 20.157936 21.687909 19.67852 19.10738 -388.93085 0 1391400 -388.93086 -388.93086 -1.6246226 -2.3952349 0.96978708 -3.4484199 -388.93086 0 1391500 -388.93086 -388.93086 0.62962659 2.099388 0.24657597 -0.45708421 -388.93086 0 1391600 -388.93086 -388.93086 -0.16217675 -0.18039868 -0.15890645 -0.14722513 -388.93086 0 1391700 -388.93086 -388.93086 -0.0040630901 0.00043347418 -0.0073675356 -0.005255209 -388.93086 0 1391800 -388.93086 -388.93086 -4.6024273e-05 -0.00013530398 -1.3051204e-05 1.0282369e-05 -388.93086 0 1391900 -388.93086 -388.93086 -6.9984934e-08 -1.5672848e-07 -1.0183922e-06 9.651659e-07 -388.93086 0 1392000 -388.93086 -388.93086 -3.3535027e-09 -1.16029e-08 -1.2825394e-08 1.4367786e-08 -388.93086 0 1392050 -388.93086 -388.93086 -3.654324e-09 -6.0953953e-09 4.8273554e-10 -5.3503122e-09 -388.93086 0 Loop time of 0.737843 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.926066741 -388.93086343 -388.93086343 Force two-norm initial, final = 0.640408 1.0122e-11 Force max component initial, final = 0.591961 7.34809e-12 Final line search alpha, max atom move = 1 7.34809e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59568 | 0.59568 | 0.59568 | 0.0 | 80.73 Neigh | 0.048379 | 0.048379 | 0.048379 | 0.0 | 6.56 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 3.26 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.11 Other | | 0.06876 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 108 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 : 1392050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392050 -388.85651 -388.85651 226.98393 190.13114 -28.262412 519.08305 -388.85651 0 1392100 -388.86106 -388.86106 15.745383 53.748433 -28.462568 21.950283 -388.86106 0 1392200 -388.86116 -388.86116 -0.29867012 -0.40283265 0.29243616 -0.78561387 -388.86116 0 1392300 -388.86116 -388.86116 -0.85780093 -0.22632036 -1.4324933 -0.91458914 -388.86116 0 1392400 -388.86116 -388.86116 -0.16155708 -0.28945301 0.010127995 -0.20534622 -388.86116 0 1392500 -388.86116 -388.86116 -0.16836108 -0.090707324 -0.17823816 -0.23613775 -388.86116 0 1392600 -388.86116 -388.86116 0.00080461241 0.00062309386 0.00084668355 0.00094405982 -388.86116 0 1392700 -388.86116 -388.86116 -2.3389153e-07 -5.5640067e-06 6.8446465e-07 4.1778674e-06 -388.86116 0 1392800 -388.86116 -388.86116 6.8725306e-09 1.1117478e-06 -4.3317418e-07 -6.5795604e-07 -388.86116 0 1392900 -388.86116 -388.86116 6.6212624e-09 2.3824047e-08 5.1026747e-09 -9.0629348e-09 -388.86116 0 1392970 -388.86116 -388.86116 2.1341001e-09 -4.296528e-09 2.0807912e-09 8.6180372e-09 -388.86116 0 Loop time of 0.727866 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 = -388.856509761 -388.861162616 -388.861162616 Force two-norm initial, final = 0.701497 1.37127e-11 Force max component initial, final = 0.625739 1.03879e-11 Final line search alpha, max atom move = 1 1.03879e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61082 | 0.61082 | 0.61082 | 0.0 | 83.92 Neigh | 0.02483 | 0.02483 | 0.02483 | 0.0 | 3.41 Comm | 0.022897 | 0.022897 | 0.022897 | 0.0 | 3.15 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.11 Other | | 0.0683 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1392970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392970 -388.8016 -388.8016 225.08181 261.10839 -54.228084 468.36513 -388.8016 0 1393000 -388.805 -388.805 -21.618465 -28.976177 -3.3500108 -32.529208 -388.805 0 1393100 -388.80534 -388.80534 -0.28432802 -1.1623281 0.3153086 -0.0059645165 -388.80534 0 1393200 -388.80535 -388.80535 0.2921376 0.30940334 0.22528612 0.34172334 -388.80535 0 1393300 -388.80535 -388.80535 -0.024161032 -0.049384984 -0.023968751 0.00087063742 -388.80535 0 1393400 -388.80535 -388.80535 -0.06039542 -0.059699307 -0.057082382 -0.064404569 -388.80535 0 1393500 -388.80535 -388.80535 -6.0804911e-06 5.5011565e-05 1.1786339e-05 -8.5039378e-05 -388.80535 0 1393574 -388.80535 -388.80535 -5.4548588e-07 -2.3242663e-05 1.1515405e-05 1.00908e-05 -388.80535 0 Loop time of 0.487651 on 1 procs for 604 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.801602878 -388.805346544 -388.805346544 Force two-norm initial, final = 0.67389 3.72268e-08 Force max component initial, final = 0.564874 2.80394e-08 Final line search alpha, max atom move = 1 2.80394e-08 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39911 | 0.39911 | 0.39911 | 0.0 | 81.84 Neigh | 0.027322 | 0.027322 | 0.027322 | 0.0 | 5.60 Comm | 0.01559 | 0.01559 | 0.01559 | 0.0 | 3.20 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.11 Other | | 0.04499 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393574 -388.75882 -388.75882 145.5197 177.44433 -83.927951 343.04271 -388.75882 0 1393600 -388.76064 -388.76064 2.0468426 -8.2604721 17.810566 -3.4095659 -388.76064 0 1393700 -388.76095 -388.76095 2.471245 3.945517 4.0415381 -0.57331998 -388.76095 0 1393800 -388.76095 -388.76095 -1.2041442 -1.2005132 -1.2819991 -1.1299203 -388.76095 0 1393900 -388.76095 -388.76095 -0.0005153327 -0.00074801132 -0.00064699562 -0.00015099115 -388.76095 0 1394000 -388.76095 -388.76095 -3.1342842e-06 -3.021243e-05 2.0637642e-05 1.7193516e-07 -388.76095 0 1394100 -388.76095 -388.76095 -2.4752765e-07 -7.5729756e-07 -1.4983061e-06 1.5130207e-06 -388.76095 0 1394200 -388.76095 -388.76095 -1.3164227e-08 -1.4149287e-08 -1.1865832e-08 -1.3477561e-08 -388.76095 0 1394233 -388.76095 -388.76095 -1.0791668e-08 4.2517935e-09 -3.2008551e-09 -3.3425941e-08 -388.76095 0 Loop time of 0.559549 on 1 procs for 659 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.758821823 -388.760950491 -388.760950491 Force two-norm initial, final = 0.492249 4.37664e-11 Force max component initial, final = 0.41394 4.0329e-11 Final line search alpha, max atom move = 1 4.0329e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46372 | 0.46372 | 0.46372 | 0.0 | 82.87 Neigh | 0.023331 | 0.023331 | 0.023331 | 0.0 | 4.17 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 3.20 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.11 Other | | 0.05384 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394233 -388.72607 -388.72607 67.776794 49.017577 -95.011493 249.3243 -388.72607 0 1394300 -388.72717 -388.72717 -3.7860352 -7.6495023 -6.7733945 3.0647912 -388.72717 0 1394400 -388.72719 -388.72719 -1.9203023 -3.3321427 -0.99042708 -1.438337 -388.72719 0 1394500 -388.72719 -388.72719 -0.73095289 -0.7378453 -0.61827366 -0.83673971 -388.72719 0 1394600 -388.72719 -388.72719 0.12907373 0.11303433 0.14271672 0.13147013 -388.72719 0 1394700 -388.72719 -388.72719 0.055612972 0.052084454 0.047529057 0.067225405 -388.72719 0 1394800 -388.72719 -388.72719 0.00042047667 0.00021839057 0.0005150361 0.00052800334 -388.72719 0 1394900 -388.72719 -388.72719 5.4014478e-06 5.4293639e-06 5.4659196e-06 5.3090599e-06 -388.72719 0 1395000 -388.72719 -388.72719 -3.1538456e-08 -1.7960726e-07 1.1446808e-07 -2.9476196e-08 -388.72719 0 1395079 -388.72719 -388.72719 2.6815133e-08 2.62145e-08 2.7507831e-08 2.6723068e-08 -388.72719 0 Loop time of 0.671258 on 1 procs for 846 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.72606778 -388.727188765 -388.727188765 Force two-norm initial, final = 0.336403 5.65165e-11 Force max component initial, final = 0.300974 3.32239e-11 Final line search alpha, max atom move = 1 3.32239e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55934 | 0.55934 | 0.55934 | 0.0 | 83.33 Neigh | 0.026906 | 0.026906 | 0.026906 | 0.0 | 4.01 Comm | 0.021171 | 0.021171 | 0.021171 | 0.0 | 3.15 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.03 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.11 Other | | 0.0629 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15434 ave 15434 max 15434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15434 Ave neighs/atom = 133.052 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395079 -388.70694 -388.70694 43.986852 1.0603876 -64.801653 195.70182 -388.70694 0 1395100 -388.70744 -388.70744 9.5763228 13.547633 10.786206 4.3951296 -388.70744 0 1395200 -388.7076 -388.7076 0.94321876 0.91199581 0.93912237 0.9785381 -388.7076 0 1395300 -388.7076 -388.7076 0.41332972 0.36563327 0.46204402 0.41231186 -388.7076 0 1395400 -388.7076 -388.7076 0.23357094 -0.037662131 0.37556459 0.36281037 -388.7076 0 1395500 -388.7076 -388.7076 0.20779683 0.38423466 0.082363306 0.15679252 -388.7076 0 1395600 -388.7076 -388.7076 0.023098396 0.072567648 -0.094543349 0.091270889 -388.7076 0 1395700 -388.7076 -388.7076 0.0042280595 0.0032264632 -0.0012035359 0.010661251 -388.7076 0 1395800 -388.7076 -388.7076 -0.0007836906 0.0044936111 -0.0083099612 0.0014652784 -388.7076 0 1395900 -388.7076 -388.7076 -1.4198467e-05 -1.5251405e-05 -1.4008806e-05 -1.3335191e-05 -388.7076 0 1396000 -388.7076 -388.7076 -1.0235968e-07 -1.0865878e-07 -9.3874074e-08 -1.0454619e-07 -388.7076 0 1396087 -388.7076 -388.7076 -3.4237499e-10 -2.3171596e-09 2.842678e-10 1.0057668e-09 -388.7076 0 Loop time of 0.826963 on 1 procs for 1008 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.70694477 -388.707603745 -388.707603745 Force two-norm initial, final = 0.25389 5.04168e-12 Force max component initial, final = 0.23631 2.79861e-12 Final line search alpha, max atom move = 1 2.79861e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68835 | 0.68835 | 0.68835 | 0.0 | 83.24 Neigh | 0.031633 | 0.031633 | 0.031633 | 0.0 | 3.83 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 3.18 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.12 Other | | 0.07956 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1396087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396087 -388.70642 -388.70642 53.941575 43.786944 -15.21441 133.25219 -388.70642 0 1396100 -388.70654 -388.70654 -1.3781537 -22.940986 6.2349452 12.57158 -388.70654 0 1396200 -388.70663 -388.70663 -2.9955251 -0.0024180977 -3.6677859 -5.3163712 -388.70663 0 1396300 -388.70663 -388.70663 -1.8179609 -2.2861757 -2.0306074 -1.1370995 -388.70663 0 1396400 -388.70663 -388.70663 -0.11320924 0.22140075 -0.026106358 -0.53492212 -388.70663 0 1396500 -388.70663 -388.70663 -0.0037952371 0.0016386239 -0.0056762598 -0.0073480754 -388.70663 0 1396600 -388.70663 -388.70663 -0.00096194645 -0.0029161581 -6.6888904e-05 9.7207674e-05 -388.70663 0 1396700 -388.70663 -388.70663 -5.7529731e-05 -0.00028728276 9.1893439e-05 2.2800125e-05 -388.70663 0 1396800 -388.70663 -388.70663 8.9266898e-08 1.007162e-07 1.9577173e-07 -2.8687239e-08 -388.70663 0 1396838 -388.70663 -388.70663 -1.1196867e-08 1.0769846e-07 -1.4872529e-07 7.4362254e-09 -388.70663 0 Loop time of 0.575953 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.706419643 -388.706628645 -388.706628645 Force two-norm initial, final = 0.171773 5.2852e-09 Force max component initial, final = 0.160941 1.10577e-09 Final line search alpha, max atom move = 1 1.10577e-09 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48541 | 0.48541 | 0.48541 | 0.0 | 84.28 Neigh | 0.01513 | 0.01513 | 0.01513 | 0.0 | 2.63 Comm | 0.019045 | 0.019045 | 0.019045 | 0.0 | 3.31 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05555 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396838 -388.72366 -388.72366 37.110959 55.274809 27.889457 28.168612 -388.72366 0 1396900 -388.72371 -388.72371 -0.018334018 -0.12290793 0.047961296 0.019944582 -388.72371 0 1397000 -388.72371 -388.72371 -2.8542929e-05 0.00020272499 -0.00018275131 -0.00010560247 -388.72371 0 1397100 -388.72371 -388.72371 -1.1843733e-07 3.2305815e-06 -6.2025816e-07 -2.9656353e-06 -388.72371 0 1397200 -388.72371 -388.72371 1.7187819e-08 1.3718026e-08 2.4080787e-08 1.3764646e-08 -388.72371 0 1397300 -388.72371 -388.72371 -1.8015719e-09 -1.7335025e-08 1.5260695e-08 -3.3303855e-09 -388.72371 0 1397349 -388.72371 -388.72371 8.6366426e-10 1.1742168e-09 -7.4351548e-10 2.1602915e-09 -388.72371 0 Loop time of 0.376788 on 1 procs for 511 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 = -388.723655511 -388.723705999 -388.723705999 Force two-norm initial, final = 0.0863459 4.01927e-12 Force max component initial, final = 0.0667717 2.60971e-12 Final line search alpha, max atom move = 1 2.60971e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32404 | 0.32404 | 0.32404 | 0.0 | 86.00 Neigh | 0.0034211 | 0.0034211 | 0.0034211 | 0.0 | 0.91 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 3.25 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.11 Other | | 0.03658 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397349 -388.75371 -388.75371 19.962677 23.275259 64.95281 -28.340038 -388.75371 0 1397400 -388.75395 -388.75395 -0.82056848 3.0837159 -4.4135003 -1.1319211 -388.75395 0 1397500 -388.75395 -388.75395 0.46261062 -1.8729614 2.1376226 1.1231706 -388.75395 0 1397600 -388.75395 -388.75395 0.24469915 0.41289574 -0.19871077 0.51991248 -388.75395 0 1397700 -388.75395 -388.75395 -0.14531118 -0.13855421 -0.11946183 -0.17791751 -388.75395 0 1397800 -388.75395 -388.75395 -0.00011428054 -0.0002392586 -8.0082296e-05 -2.3500739e-05 -388.75395 0 1397900 -388.75395 -388.75395 -1.3679083e-05 -1.1234132e-05 -1.4292315e-05 -1.5510801e-05 -388.75395 0 1398000 -388.75395 -388.75395 2.1435687e-08 2.8010422e-08 4.1612543e-08 -5.3159058e-09 -388.75395 0 1398100 -388.75395 -388.75395 1.2706606e-11 -1.3517536e-09 5.2366246e-10 8.6621092e-10 -388.75395 0 1398148 -388.75395 -388.75395 -3.7367402e-10 7.5602677e-10 4.9019687e-10 -2.3672457e-09 -388.75395 0 Loop time of 0.630675 on 1 procs for 799 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 = -388.75370914 -388.753952299 -388.753952299 Force two-norm initial, final = 0.104344 3.43778e-12 Force max component initial, final = 0.0784645 2.85987e-12 Final line search alpha, max atom move = 1 2.85987e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53973 | 0.53973 | 0.53973 | 0.0 | 85.58 Neigh | 0.0070074 | 0.0070074 | 0.0070074 | 0.0 | 1.11 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 3.26 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00078654 | 0.00078654 | 0.00078654 | 0.0 | 0.12 Other | | 0.06244 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398148 -388.79033 -388.79033 -53.492914 -104.5898 77.060707 -132.94965 -388.79033 0 1398200 -388.79107 -388.79107 -22.017577 -30.47943 -22.744164 -12.829138 -388.79107 0 1398300 -388.79109 -388.79109 0.77330869 -0.67034584 0.50475015 2.4855218 -388.79109 0 1398400 -388.79109 -388.79109 0.064124289 0.17773634 0.10281925 -0.088182722 -388.79109 0 1398500 -388.79109 -388.79109 0.0011398757 0.0036442029 0.0043906053 -0.0046151811 -388.79109 0 1398600 -388.79109 -388.79109 0.0013547226 0.0013204518 0.0014265916 0.0013171243 -388.79109 0 1398700 -388.79109 -388.79109 -2.70185e-06 -2.9069838e-06 -2.5895138e-06 -2.6090525e-06 -388.79109 0 1398800 -388.79109 -388.79109 -5.2534788e-09 -5.3965543e-08 3.7796304e-08 4.0880251e-10 -388.79109 0 1398900 -388.79109 -388.79109 -1.0392595e-09 -6.1391436e-09 3.0427082e-09 -2.1342964e-11 -388.79109 0 1398902 -388.79109 -388.79109 4.7612094e-10 1.4193488e-09 -1.8696781e-10 1.9598184e-10 -388.79109 0 Loop time of 0.594077 on 1 procs for 754 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.790330598 -388.791088577 -388.791088577 Force two-norm initial, final = 0.239567 2.38102e-12 Force max component initial, final = 0.160601 1.71453e-12 Final line search alpha, max atom move = 1 1.71453e-12 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49403 | 0.49403 | 0.49403 | 0.0 | 83.16 Neigh | 0.022961 | 0.022961 | 0.022961 | 0.0 | 3.86 Comm | 0.019843 | 0.019843 | 0.019843 | 0.0 | 3.34 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.03 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.12 Other | | 0.0564 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1398902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398902 -388.83164 -388.83164 -154.40894 -220.32377 57.322389 -300.22546 -388.83164 0 1399000 -388.83369 -388.83369 4.1205979 6.3233079 1.9507381 4.0877476 -388.83369 0 1399100 -388.8337 -388.8337 -0.98381313 -1.1117517 -0.63087039 -1.2088172 -388.8337 0 1399200 -388.8337 -388.8337 -0.60401597 -0.39507338 -0.97038746 -0.44658708 -388.8337 0 1399300 -388.8337 -388.8337 -0.020665542 0.038733992 -0.02019103 -0.080539586 -388.8337 0 1399367 -388.8337 -388.8337 -0.00018881019 -0.0068241526 0.00014287848 0.0061148436 -388.8337 0 Loop time of 0.38742 on 1 procs for 465 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 = -388.831639402 -388.833698527 -388.833698527 Force two-norm initial, final = 0.471317 1.91274e-05 Force max component initial, final = 0.362612 8.24126e-06 Final line search alpha, max atom move = 1 8.24126e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29738 | 0.29738 | 0.29738 | 0.0 | 76.76 Neigh | 0.04178 | 0.04178 | 0.04178 | 0.0 | 10.78 Comm | 0.013871 | 0.013871 | 0.013871 | 0.0 | 3.58 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.11 Other | | 0.03388 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399367 -388.88262 -388.88262 -231.6242 -250.78809 26.391516 -470.47601 -388.88262 0 1399400 -388.88629 -388.88629 -10.910208 -30.000729 -8.834149 6.1042536 -388.88629 0 1399500 -388.88663 -388.88663 0.50583455 -2.1164498 -0.47685687 4.1108104 -388.88663 0 1399600 -388.88664 -388.88664 -0.91428233 -0.36785511 1.3972182 -3.7722101 -388.88664 0 1399700 -388.88664 -388.88664 0.20518227 0.041804717 -0.55219209 1.1259342 -388.88664 0 1399800 -388.88664 -388.88664 -0.28281297 -0.29344167 -0.26265598 -0.29234124 -388.88664 0 1399900 -388.88664 -388.88664 -0.015552052 0.012632892 -0.069008922 0.0097198743 -388.88664 0 1400000 -388.88664 -388.88664 -0.15223581 -0.12145349 -0.17032022 -0.16493371 -388.88664 0 1400100 -388.88664 -388.88664 -0.0013072341 -0.0028093169 -0.0095975299 0.0084851445 -388.88664 0 1400200 -388.88664 -388.88664 6.430336e-06 -2.3271532e-06 2.5867273e-06 1.9031434e-05 -388.88664 0 1400300 -388.88664 -388.88664 7.7002877e-08 -1.1300703e-07 -1.2586086e-07 4.6987652e-07 -388.88664 0 1400319 -388.88664 -388.88664 -1.5514186e-09 1.4902664e-08 1.8509062e-08 -3.8065983e-08 -388.88664 0 Loop time of 0.790707 on 1 procs for 952 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.882618306 -388.886639928 -388.886639928 Force two-norm initial, final = 0.664554 7.74498e-11 Force max component initial, final = 0.568039 4.59625e-11 Final line search alpha, max atom move = 1 4.59625e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62431 | 0.62431 | 0.62431 | 0.0 | 78.96 Neigh | 0.066591 | 0.066591 | 0.066591 | 0.0 | 8.42 Comm | 0.027854 | 0.027854 | 0.027854 | 0.0 | 3.52 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.11 Other | | 0.07094 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 Neighbor list builds = 153 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 : 1400319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400319 -388.94926 -388.94926 -251.01631 -182.17493 4.1000058 -574.974 -388.94926 0 1400400 -388.95455 -388.95455 -1.2818205 -1.6554896 8.6304697 -10.820442 -388.95455 0 1400500 -388.95466 -388.95466 4.2855842 4.1393314 3.4216145 5.2958066 -388.95466 0 1400600 -388.95466 -388.95466 0.33886041 -0.61258382 -0.72338181 2.3525469 -388.95466 0 1400700 -388.95466 -388.95466 0.033412729 0.026434846 0.015932827 0.057870514 -388.95466 0 1400800 -388.95466 -388.95466 0.00016450434 -0.0011131742 0.00043623264 0.0011704546 -388.95466 0 1400900 -388.95466 -388.95466 0.00011808233 0.00010436972 0.0001450816 0.00010479565 -388.95466 0 1401000 -388.95466 -388.95466 2.2427885e-07 -1.0034934e-06 1.0492386e-06 6.2709141e-07 -388.95466 0 1401100 -388.95466 -388.95466 4.1542322e-09 1.3669802e-08 1.9584101e-09 -3.1655151e-09 -388.95466 0 1401143 -388.95466 -388.95466 7.0302387e-09 9.844241e-09 4.7260712e-09 6.520404e-09 -388.95466 0 Loop time of 0.713727 on 1 procs for 824 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.949256317 -388.954664249 -388.954664249 Force two-norm initial, final = 0.753197 1.68176e-11 Force max component initial, final = 0.693846 1.18744e-11 Final line search alpha, max atom move = 1 1.18744e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54125 | 0.54125 | 0.54125 | 0.0 | 75.83 Neigh | 0.083916 | 0.083916 | 0.083916 | 0.0 | 11.76 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 3.61 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.10 Other | | 0.06192 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 1401143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401143 -389.03093 -389.03093 -233.71715 -84.603142 -0.34197411 -616.20633 -389.03093 0 1401200 -389.0369 -389.0369 2.486045 2.6726142 13.106204 -8.3206826 -389.0369 0 1401300 -389.037 -389.037 2.4187336 2.8686369 1.5159931 2.871571 -389.037 0 1401400 -389.037 -389.037 0.02043926 0.31534562 -0.67590722 0.42187938 -389.037 0 1401500 -389.037 -389.037 -1.4038717 -0.55193316 -2.4994203 -1.1602616 -389.037 0 1401600 -389.037 -389.037 0.44498856 0.96914345 0.28073198 0.085090259 -389.037 0 1401700 -389.037 -389.037 0.015154834 0.020573213 -0.0033433235 0.028234613 -389.037 0 1401800 -389.037 -389.037 2.4135756e-06 -3.4665863e-05 0.00016516371 -0.00012325712 -389.037 0 1401849 -389.037 -389.037 2.8691912e-08 1.5690751e-07 -4.3723713e-07 3.6640535e-07 -389.037 0 Loop time of 0.575421 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -389.030926403 -389.03700379 -389.03700379 Force two-norm initial, final = 0.781574 5.00172e-09 Force max component initial, final = 0.743207 1.3166e-09 Final line search alpha, max atom move = 0.5 6.58302e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46422 | 0.46422 | 0.46422 | 0.0 | 80.67 Neigh | 0.03687 | 0.03687 | 0.03687 | 0.0 | 6.41 Comm | 0.019885 | 0.019885 | 0.019885 | 0.0 | 3.46 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.12 Other | | 0.05364 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401849 -389.12193 -389.12193 -173.42419 22.483376 27.711828 -570.46776 -389.12193 0 1401900 -389.12671 -389.12671 20.014087 21.069547 16.241842 22.73087 -389.12671 0 1402000 -389.12679 -389.12679 0.042057817 0.073258207 0.26025766 -0.20734242 -389.12679 0 1402100 -389.12679 -389.12679 0.024043862 0.050636443 0.001480892 0.020014252 -389.12679 0 1402200 -389.12679 -389.12679 0.0020992479 0.0088069315 0.001164293 -0.0036734809 -389.12679 0 1402300 -389.12679 -389.12679 2.534527e-06 -1.4241183e-05 -2.5034227e-05 4.6878991e-05 -389.12679 0 1402400 -389.12679 -389.12679 -1.6637624e-07 -1.5191441e-07 -1.9104728e-07 -1.5616702e-07 -389.12679 0 1402500 -389.12679 -389.12679 1.2370204e-09 -6.2346226e-09 4.9265588e-09 5.019125e-09 -389.12679 0 1402507 -389.12679 -389.12679 -1.1833601e-08 -8.7576442e-09 -1.1841177e-08 -1.4901982e-08 -389.12679 0 Loop time of 0.511049 on 1 procs for 658 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 = -389.121927302 -389.126793298 -389.126793298 Force two-norm initial, final = 0.721193 2.93953e-11 Force max component initial, final = 0.687734 1.79717e-11 Final line search alpha, max atom move = 1 1.79717e-11 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41271 | 0.41271 | 0.41271 | 0.0 | 80.76 Neigh | 0.031511 | 0.031511 | 0.031511 | 0.0 | 6.17 Comm | 0.017292 | 0.017292 | 0.017292 | 0.0 | 3.38 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.11 Other | | 0.04881 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402507 -389.20945 -389.20945 -142.48506 63.768765 30.727871 -521.95182 -389.20945 0 1402600 -389.21317 -389.21317 -24.850696 -25.761962 -29.897073 -18.893052 -389.21317 0 1402700 -389.2132 -389.2132 4.9847945 3.9885974 3.6387213 7.3270649 -389.2132 0 1402800 -389.21321 -389.21321 -1.7219842 -1.0488102 -0.65932904 -3.4578133 -389.21321 0 1402900 -389.21321 -389.21321 -0.59436396 -0.49646808 -0.57297728 -0.71364651 -389.21321 0 1403000 -389.21321 -389.21321 0.061562995 0.057929329 0.061430196 0.06532946 -389.21321 0 1403100 -389.21321 -389.21321 0.0017740819 0.0024662446 0.002214339 0.00064166232 -389.21321 0 1403200 -389.21321 -389.21321 6.6368302e-06 5.9239984e-06 6.9594929e-06 7.0269992e-06 -389.21321 0 1403300 -389.21321 -389.21321 1.034861e-08 1.3317133e-08 3.5793886e-08 -1.8065189e-08 -389.21321 0 1403365 -389.21321 -389.21321 -6.8194663e-09 -1.11568e-08 -4.1953566e-09 -5.1062426e-09 -389.21321 0 Loop time of 0.75486 on 1 procs for 858 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 = -389.209446035 -389.213207708 -389.213207708 Force two-norm initial, final = 0.662302 1.68041e-11 Force max component initial, final = 0.629072 1.34402e-11 Final line search alpha, max atom move = 1 1.34402e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55522 | 0.55522 | 0.55522 | 0.0 | 73.55 Neigh | 0.10595 | 0.10595 | 0.10595 | 0.0 | 14.04 Comm | 0.027604 | 0.027604 | 0.027604 | 0.0 | 3.66 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06516 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 244 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 : 1403365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403365 -389.28583 -389.28583 -152.36262 38.473938 2.8637196 -498.42552 -389.28583 0 1403400 -389.28871 -389.28871 -32.85829 -16.406832 -22.697777 -59.470262 -389.28871 0 1403500 -389.28891 -389.28891 0.74664614 -0.79697896 0.56468654 2.4722308 -389.28891 0 1403600 -389.28891 -389.28891 0.020590323 -0.025414147 0.22486872 -0.13768361 -389.28891 0 1403694 -389.28891 -389.28891 -3.0900106e-05 0.00044282017 -5.314051e-05 -0.00048237998 -389.28891 0 Loop time of 0.297169 on 1 procs for 329 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 = -389.285825364 -389.288911518 -389.288911518 Force two-norm initial, final = 0.624361 6.34759e-06 Force max component initial, final = 0.600596 1.67904e-06 Final line search alpha, max atom move = 1 1.67904e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20605 | 0.20605 | 0.20605 | 0.0 | 69.34 Neigh | 0.055926 | 0.055926 | 0.055926 | 0.0 | 18.82 Comm | 0.011274 | 0.011274 | 0.011274 | 0.0 | 3.79 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.09 Other | | 0.0236 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 136 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1403694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403694 -389.34659 -389.34659 -166.96322 -8.1905062 -29.464108 -463.23506 -389.34659 0 1403700 -389.34811 -389.34811 -55.840172 -95.036913 -80.569834 8.0862322 -389.34811 0 1403800 -389.34905 -389.34905 -4.6485407 -8.2559727 -0.92754781 -4.7621015 -389.34905 0 1403900 -389.34905 -389.34905 -0.94172013 -3.693922 -0.61876072 1.4875223 -389.34905 0 1404000 -389.34906 -389.34906 -0.34415753 0.41115743 -1.6538277 0.21019772 -389.34906 0 1404100 -389.34906 -389.34906 0.0068284112 0.087062584 0.089920977 -0.15649833 -389.34906 0 1404200 -389.34906 -389.34906 0.012366209 0.012208066 0.012398633 0.012491929 -389.34906 0 1404300 -389.34906 -389.34906 -0.00039164761 -0.00023303884 -0.00057526956 -0.00036663444 -389.34906 0 1404347 -389.34906 -389.34906 7.1371217e-06 4.646744e-05 -4.1499931e-05 1.6443857e-05 -389.34906 0 Loop time of 0.52854 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346588447 -389.349058296 -389.349058296 Force two-norm initial, final = 0.575747 7.93071e-08 Force max component initial, final = 0.558073 5.59548e-08 Final line search alpha, max atom move = 1 5.59548e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43349 | 0.43349 | 0.43349 | 0.0 | 82.02 Neigh | 0.02623 | 0.02623 | 0.02623 | 0.0 | 4.96 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 3.27 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.03 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.12 Other | | 0.05076 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404347 -389.38907 -389.38907 -174.83345 -63.701079 -61.19691 -399.60237 -389.38907 0 1404400 -389.39068 -389.39068 -3.5924197 0.69070445 -8.225099 -3.2428645 -389.39068 0 1404500 -389.39076 -389.39076 1.0607177 0.24557285 -0.16285014 3.0994305 -389.39076 0 1404600 -389.39076 -389.39076 0.1900746 0.15945283 0.13557255 0.27519843 -389.39076 0 1404700 -389.39076 -389.39076 -0.00050964949 0.0039623718 -0.0029565527 -0.0025347675 -389.39076 0 1404800 -389.39076 -389.39076 4.2175942e-05 -0.001204415 0.0018665754 -0.00053563251 -389.39076 0 1404900 -389.39076 -389.39076 -2.43066e-05 -6.6891201e-05 6.0001663e-05 -6.6030262e-05 -389.39076 0 1405000 -389.39076 -389.39076 -7.0414643e-06 -7.6871527e-06 -6.9086591e-06 -6.5285811e-06 -389.39076 0 1405100 -389.39076 -389.39076 -1.1648346e-08 -1.2583483e-08 -1.0243116e-08 -1.2118438e-08 -389.39076 0 1405200 -389.39076 -389.39076 -8.2218653e-10 2.9962772e-09 -4.062016e-09 -1.4008208e-09 -389.39076 0 1405259 -389.39076 -389.39076 -1.7348676e-09 -5.1548975e-09 1.2111733e-09 -1.2608787e-09 -389.39076 0 Loop time of 0.727549 on 1 procs for 912 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 = -389.389067378 -389.390763472 -389.390763472 Force two-norm initial, final = 0.503566 6.97316e-12 Force max component initial, final = 0.481296 6.20624e-12 Final line search alpha, max atom move = 1 6.20624e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60011 | 0.60011 | 0.60011 | 0.0 | 82.48 Neigh | 0.031508 | 0.031508 | 0.031508 | 0.0 | 4.33 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 3.27 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.12 Other | | 0.07111 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 78 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405259 -389.41101 -389.41101 -154.08806 -104.44164 -83.848865 -273.97366 -389.41101 0 1405300 -389.41159 -389.41159 -17.14737 -16.055569 -18.817546 -16.568995 -389.41159 0 1405400 -389.41165 -389.41165 -0.25612699 -0.81557323 -1.2290253 1.2762176 -389.41165 0 1405500 -389.41165 -389.41165 -0.13230859 -0.23384234 -0.32370583 0.16062238 -389.41165 0 1405600 -389.41165 -389.41165 -0.20085966 -0.31043723 -0.41319535 0.12105361 -389.41165 0 1405700 -389.41165 -389.41165 -0.0038958878 0.0042494183 0.010330621 -0.026267702 -389.41165 0 1405800 -389.41165 -389.41165 -0.00054489013 0.0011932413 0.0036110177 -0.0064389294 -389.41165 0 1405900 -389.41165 -389.41165 -6.7090295e-05 -0.0001003146 3.1049268e-05 -0.00013200555 -389.41165 0 1406000 -389.41165 -389.41165 -4.2062256e-07 1.9136523e-06 3.508302e-06 -6.683822e-06 -389.41165 0 1406100 -389.41165 -389.41165 -8.603481e-08 -2.6429168e-07 1.2597106e-07 -1.1978382e-07 -389.41165 0 1406200 -389.41165 -389.41165 -1.8252722e-08 -2.1474444e-08 -7.6562885e-09 -2.5627433e-08 -389.41165 0 1406300 -389.41165 -389.41165 4.0155342e-10 4.7606695e-09 -3.0172207e-09 -5.3878858e-10 -389.41165 0 1406400 -389.41165 -389.41165 -2.6050216e-08 -2.1757624e-08 -2.0478035e-08 -3.5914988e-08 -389.41165 0 1406418 -389.41165 -389.41165 -8.6545321e-09 -1.0591894e-08 -1.1567023e-08 -3.8046796e-09 -389.41165 0 Loop time of 0.946732 on 1 procs for 1159 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411008733 -389.411649352 -389.411649352 Force two-norm initial, final = 0.37152 2.01219e-11 Force max component initial, final = 0.329898 1.39246e-11 Final line search alpha, max atom move = 1 1.39246e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76601 | 0.76601 | 0.76601 | 0.0 | 80.91 Neigh | 0.057341 | 0.057341 | 0.057341 | 0.0 | 6.06 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 3.33 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.03 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.12 Other | | 0.09043 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 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 : 1406418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406418 -389.40928 -389.40928 -88.078422 -127.75504 -86.821478 -49.65875 -389.40928 0 1406500 -389.40932 -389.40932 0.4910261 0.65167346 0.65141541 0.16998942 -389.40932 0 1406600 -389.40932 -389.40932 -0.010613545 -0.0040194069 -0.0094891066 -0.018332121 -389.40932 0 1406700 -389.40932 -389.40932 -0.0022260562 -0.0015571952 -0.001505905 -0.0036150683 -389.40932 0 1406800 -389.40932 -389.40932 -0.00013219353 -0.00011140775 -0.0001532089 -0.00013196394 -389.40932 0 1406900 -389.40932 -389.40932 1.1778932e-08 1.5778792e-08 2.7258446e-08 -7.7004425e-09 -389.40932 0 1407000 -389.40932 -389.40932 -1.7836586e-09 -4.4284857e-09 -1.3963086e-08 1.3040596e-08 -389.40932 0 1407043 -389.40932 -389.40932 -5.7403091e-09 -5.245015e-09 -5.5087763e-09 -6.4671361e-09 -389.40932 0 Loop time of 0.437657 on 1 procs for 625 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 = -389.409284182 -389.409322952 -389.409322952 Force two-norm initial, final = 0.196446 1.23982e-11 Force max component initial, final = 0.153799 7.78451e-12 Final line search alpha, max atom move = 1 7.78451e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37606 | 0.37606 | 0.37606 | 0.0 | 85.93 Neigh | 0.005023 | 0.005023 | 0.005023 | 0.0 | 1.15 Comm | 0.013752 | 0.013752 | 0.013752 | 0.0 | 3.14 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.12 Other | | 0.04221 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1407043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407043 -389.38298 -389.38298 -22.134611 -132.35383 -71.6635 137.6135 -389.38298 0 1407100 -389.38346 -389.38346 -0.15026921 0.80963822 -5.1251474 3.8647015 -389.38346 0 1407200 -389.38348 -389.38348 -0.34722594 -0.20116783 0.06575589 -0.90626586 -389.38348 0 1407300 -389.38348 -389.38348 -0.14227164 -0.57236341 0.0020013867 0.1435471 -389.38348 0 1407400 -389.38348 -389.38348 0.017814435 -0.0039856478 0.018190688 0.039238266 -389.38348 0 1407500 -389.38348 -389.38348 0.00027296019 2.3743098e-05 0.0013878247 -0.00059268721 -389.38348 0 1407600 -389.38348 -389.38348 0.00035530445 0.00034901947 0.00034071586 0.00037617803 -389.38348 0 1407700 -389.38348 -389.38348 5.0254051e-06 1.4658693e-05 4.039907e-05 -3.9981547e-05 -389.38348 0 1407800 -389.38348 -389.38348 5.305587e-08 5.1943484e-08 5.6259365e-08 5.096476e-08 -389.38348 0 1407890 -389.38348 -389.38348 1.1078304e-09 -6.2510847e-10 2.479589e-09 1.4690108e-09 -389.38348 0 Loop time of 0.627287 on 1 procs for 847 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.382982715 -389.383477006 -389.383477006 Force two-norm initial, final = 0.257714 6.68795e-12 Force max component initial, final = 0.165649 2.98485e-12 Final line search alpha, max atom move = 1 2.98485e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52473 | 0.52473 | 0.52473 | 0.0 | 83.65 Neigh | 0.021875 | 0.021875 | 0.021875 | 0.0 | 3.49 Comm | 0.020272 | 0.020272 | 0.020272 | 0.0 | 3.23 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.12 Other | | 0.05951 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407890 -389.33704 -389.33704 61.169304 -70.605312 -30.513903 284.62713 -389.33704 0 1407900 -389.3383 -389.3383 -25.072505 -24.054304 -29.155281 -22.00793 -389.3383 0 1408000 -389.3385 -389.3385 2.0723655 2.9642499 2.2943029 0.95854371 -389.3385 0 1408100 -389.3385 -389.3385 0.0073865462 0.077935885 -0.051319553 -0.0044566933 -389.3385 0 1408200 -389.3385 -389.3385 0.00085199816 0.0006415838 0.00074860915 0.0011658015 -389.3385 0 1408234 -389.3385 -389.3385 0.0016389633 0.0012956712 0.0023334381 0.0012877806 -389.3385 0 Loop time of 0.269484 on 1 procs for 344 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 = -389.337042016 -389.338503279 -389.338503279 Force two-norm initial, final = 0.379293 3.5939e-06 Force max component initial, final = 0.342606 2.80918e-06 Final line search alpha, max atom move = 1 2.80918e-06 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21604 | 0.21604 | 0.21604 | 0.0 | 80.17 Neigh | 0.018784 | 0.018784 | 0.018784 | 0.0 | 6.97 Comm | 0.009196 | 0.009196 | 0.009196 | 0.0 | 3.41 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.03 Modify | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.11 Other | | 0.02506 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408234 -389.27877 -389.27877 96.269746 -27.790668 -9.0770902 325.677 -389.27877 0 1408300 -389.28079 -389.28079 0.53140486 -2.0911252 1.4255674 2.2597724 -389.28079 0 1408400 -389.2808 -389.2808 -3.380392 -3.3192178 -3.0926264 -3.7293319 -389.2808 0 1408500 -389.2808 -389.2808 0.011000622 -0.077963587 0.050680623 0.060284831 -389.2808 0 1408600 -389.2808 -389.2808 -0.00076505964 -0.00083395731 -0.0007005234 -0.00076069823 -389.2808 0 1408700 -389.2808 -389.2808 1.5472137e-07 -8.5841637e-07 1.4632175e-06 -1.4063699e-07 -389.2808 0 1408800 -389.2808 -389.2808 1.1225686e-08 2.6681981e-08 -5.0547072e-08 5.7542149e-08 -389.2808 0 1408900 -389.2808 -389.2808 2.7678586e-10 -7.3998805e-10 -3.7706831e-10 1.947414e-09 -389.2808 0 1408947 -389.2808 -389.2808 -2.2126964e-09 -2.3777344e-09 1.2327109e-09 -5.4930658e-09 -389.2808 0 Loop time of 0.541966 on 1 procs for 713 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 = -389.278774107 -389.280801887 -389.280801887 Force two-norm initial, final = 0.426674 7.45738e-12 Force max component initial, final = 0.39205 6.6113e-12 Final line search alpha, max atom move = 1 6.6113e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45537 | 0.45537 | 0.45537 | 0.0 | 84.02 Neigh | 0.017525 | 0.017525 | 0.017525 | 0.0 | 3.23 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 3.17 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.12 Other | | 0.05111 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408947 -389.21327 -389.21327 87.969666 -25.081025 -24.766258 313.75628 -389.21327 0 1409000 -389.21538 -389.21538 1.4312839 11.832162 -7.0230185 -0.51529234 -389.21538 0 1409100 -389.2154 -389.2154 -0.61949658 -0.76759376 -0.70265588 -0.3882401 -389.2154 0 1409200 -389.2154 -389.2154 0.003245701 0.0040289211 0.0059876282 -0.00027944626 -389.2154 0 1409300 -389.2154 -389.2154 4.5939604e-07 -9.6125262e-05 9.9898031e-05 -2.3945806e-06 -389.2154 0 1409400 -389.2154 -389.2154 -8.1178166e-08 -8.7027473e-08 -7.1486821e-08 -8.5020205e-08 -389.2154 0 1409500 -389.2154 -389.2154 1.6143925e-09 2.700709e-10 1.875338e-09 2.6977686e-09 -389.2154 0 1409517 -389.2154 -389.2154 -1.792478e-09 -1.5424599e-09 -2.2673344e-09 -1.5676397e-09 -389.2154 0 Loop time of 0.456344 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.21326735 -389.215401189 -389.215401189 Force two-norm initial, final = 0.417583 5.31219e-12 Force max component initial, final = 0.377746 2.7303e-12 Final line search alpha, max atom move = 1 2.7303e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37334 | 0.37334 | 0.37334 | 0.0 | 81.81 Neigh | 0.025194 | 0.025194 | 0.025194 | 0.0 | 5.52 Comm | 0.014806 | 0.014806 | 0.014806 | 0.0 | 3.24 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.04 Modify | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.11 Other | | 0.04229 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409517 -389.27198 -389.27198 -130.61632 -2.6990081 -61.948731 -327.20123 -389.27198 0 1409600 -389.27364 -389.27364 4.4628063 5.1640314 -12.798338 21.022726 -389.27364 0 1409700 -389.27365 -389.27365 0.00142071 -0.57350067 0.29270373 0.28505907 -389.27365 0 1409800 -389.27365 -389.27365 -0.0020775636 -0.0071060097 -0.0021772083 0.0030505273 -389.27365 0 1409900 -389.27365 -389.27365 -4.845476e-05 0.00044180373 0.00038107397 -0.00096824198 -389.27365 0 1410000 -389.27365 -389.27365 -2.3911034e-06 -4.4194239e-06 -3.4202418e-07 -2.4118619e-06 -389.27365 0 1410100 -389.27365 -389.27365 1.8962151e-08 4.8883143e-09 8.0043307e-08 -2.8045169e-08 -389.27365 0 1410109 -389.27365 -389.27365 3.3242855e-09 6.0295441e-09 -7.5038694e-09 1.1447182e-08 -389.27365 0 Loop time of 0.486839 on 1 procs for 592 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 = -389.271982507 -389.273647903 -389.273647903 Force two-norm initial, final = 0.424036 2.04772e-11 Force max component initial, final = 0.393978 1.3785e-11 Final line search alpha, max atom move = 1 1.3785e-11 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3786 | 0.3786 | 0.3786 | 0.0 | 77.77 Neigh | 0.048385 | 0.048385 | 0.048385 | 0.0 | 9.94 Comm | 0.016477 | 0.016477 | 0.016477 | 0.0 | 3.38 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.11 Other | | 0.04271 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 111 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410109 -389.20855 -389.20855 99.368638 -8.8070173 -9.2350246 316.14796 -389.20855 0 1410200 -389.21041 -389.21041 -0.52050896 0.035154604 -0.48854778 -1.1081337 -389.21041 0 1410300 -389.21041 -389.21041 0.93148769 0.83447507 0.52373149 1.4362565 -389.21041 0 1410400 -389.21041 -389.21041 0.0017437645 0.0020007243 0.0015493311 0.0016812381 -389.21041 0 1410500 -389.21041 -389.21041 9.3068965e-06 -7.0984859e-05 0.00011428039 -1.5374842e-05 -389.21041 0 1410600 -389.21041 -389.21041 -5.5565604e-08 9.8954338e-08 -1.7944433e-07 -8.6206818e-08 -389.21041 0 1410617 -389.21041 -389.21041 -2.153984e-08 -7.8802488e-09 -8.344125e-09 -4.8395145e-08 -389.21041 0 Loop time of 0.406382 on 1 procs for 508 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.208549418 -389.210412728 -389.210412728 Force two-norm initial, final = 0.412175 6.00013e-11 Force max component initial, final = 0.380604 5.8253e-11 Final line search alpha, max atom move = 1 5.8253e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3275 | 0.3275 | 0.3275 | 0.0 | 80.59 Neigh | 0.027966 | 0.027966 | 0.027966 | 0.0 | 6.88 Comm | 0.013297 | 0.013297 | 0.013297 | 0.0 | 3.27 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.12 Other | | 0.03703 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410617 -389.14899 -389.14899 150.15856 97.555346 -20.061391 372.98174 -389.14899 0 1410700 -389.15093 -389.15093 -2.5610751 11.928617 -4.9988691 -14.612973 -389.15093 0 1410800 -389.15095 -389.15095 0.44041154 0.39924938 0.50222518 0.41976006 -389.15095 0 1410900 -389.15095 -389.15095 0.086694217 0.063665965 0.091454651 0.10496203 -389.15095 0 1411000 -389.15095 -389.15095 1.2728722e-06 0.00020923132 0.00047425227 -0.00067966498 -389.15095 0 1411100 -389.15095 -389.15095 5.6536992e-07 5.9740185e-07 4.4315116e-07 6.5555675e-07 -389.15095 0 1411114 -389.15095 -389.15095 -1.5124046e-07 -1.630293e-07 -1.3245213e-07 -1.5823995e-07 -389.15095 0 Loop time of 0.412684 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.148986052 -389.150945633 -389.150945633 Force two-norm initial, final = 0.488568 3.51868e-10 Force max component initial, final = 0.449085 1.96316e-10 Final line search alpha, max atom move = 1 1.96316e-10 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32956 | 0.32956 | 0.32956 | 0.0 | 79.86 Neigh | 0.030996 | 0.030996 | 0.030996 | 0.0 | 7.51 Comm | 0.013694 | 0.013694 | 0.013694 | 0.0 | 3.32 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.12 Other | | 0.03785 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411114 -389.09824 -389.09824 153.62097 132.79168 -32.999709 361.07095 -389.09824 0 1411200 -389.09962 -389.09962 -3.753654 -2.3460278 -3.9893232 -4.925611 -389.09962 0 1411300 -389.09963 -389.09963 0.72884225 0.64139669 0.51863763 1.0264924 -389.09963 0 1411400 -389.09963 -389.09963 -0.10346755 -0.11216607 -0.080263852 -0.11797272 -389.09963 0 1411500 -389.09963 -389.09963 -0.0014022487 0.00040433509 -0.0036302523 -0.00098082904 -389.09963 0 1411600 -389.09963 -389.09963 -1.9863911e-07 -9.739541e-07 -9.1319648e-07 1.2912333e-06 -389.09963 0 1411681 -389.09963 -389.09963 9.9185574e-09 1.0101354e-08 1.402844e-08 5.625878e-09 -389.09963 0 Loop time of 0.46363 on 1 procs for 567 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.098242347 -389.099633022 -389.099633022 Force two-norm initial, final = 0.478738 2.31601e-11 Force max component initial, final = 0.434837 1.69025e-11 Final line search alpha, max atom move = 1 1.69025e-11 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38859 | 0.38859 | 0.38859 | 0.0 | 83.81 Neigh | 0.014823 | 0.014823 | 0.014823 | 0.0 | 3.20 Comm | 0.014775 | 0.014775 | 0.014775 | 0.0 | 3.19 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00054312 | 0.00054312 | 0.00054312 | 0.0 | 0.12 Other | | 0.0448 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411681 -389.05819 -389.05819 139.45854 107.44861 -17.395863 328.32286 -389.05819 0 1411700 -389.05894 -389.05894 -8.8502844 -12.43611 -5.6201407 -8.4946028 -389.05894 0 1411800 -389.05906 -389.05906 0.28910632 1.0739343 -3.4292976 3.2226823 -389.05906 0 1411900 -389.05906 -389.05906 1.1413479 0.91187295 1.5619949 0.9501759 -389.05906 0 1412000 -389.05906 -389.05906 0.335902 0.21104815 0.19872728 0.59793056 -389.05906 0 1412100 -389.05906 -389.05906 0.0017186374 0.0040388682 -0.0075516668 0.0086687107 -389.05906 0 1412200 -389.05906 -389.05906 -0.00011387353 -2.5632655e-05 -8.515063e-05 -0.0002308373 -389.05906 0 1412297 -389.05906 -389.05906 3.3940269e-06 3.0650307e-05 -0.0001180335 9.7565273e-05 -389.05906 0 Loop time of 0.497805 on 1 procs for 616 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.058187362 -389.059059485 -389.059059485 Force two-norm initial, final = 0.423757 2.03132e-07 Force max component initial, final = 0.395487 1.42239e-07 Final line search alpha, max atom move = 1 1.42239e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40605 | 0.40605 | 0.40605 | 0.0 | 81.57 Neigh | 0.028558 | 0.028558 | 0.028558 | 0.0 | 5.74 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 3.24 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.02 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.11 Other | | 0.04639 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412297 -389.03105 -389.03105 117.69812 64.5328 1.2651485 287.29642 -389.03105 0 1412300 -389.03111 -389.03111 60.828114 51.624378 54.24808 76.611885 -389.03111 0 1412400 -389.03153 -389.03153 6.095889 9.2560047 4.1230997 4.9085624 -389.03153 0 1412500 -389.03154 -389.03154 1.6177151 1.9774885 0.86007907 2.0155777 -389.03154 0 1412600 -389.03154 -389.03154 0.08818359 -0.019996507 0.20301289 0.081534385 -389.03154 0 1412700 -389.03154 -389.03154 -0.001020298 -0.0056466194 0.0011157044 0.001470021 -389.03154 0 1412800 -389.03154 -389.03154 -0.00019467831 -0.00034585219 -0.00010789885 -0.0001302839 -389.03154 0 1412900 -389.03154 -389.03154 -2.4775304e-05 -1.4775321e-05 1.421079e-05 -7.3761381e-05 -389.03154 0 1413000 -389.03154 -389.03154 -6.5567414e-06 -6.5907395e-06 3.9334764e-06 -1.7012961e-05 -389.03154 0 1413100 -389.03154 -389.03154 3.1442282e-08 1.0585973e-07 -2.6335556e-08 1.4802673e-08 -389.03154 0 1413199 -389.03154 -389.03154 -1.8258858e-09 -3.2118376e-09 -1.9995204e-09 -2.6629945e-10 -389.03154 0 Loop time of 0.699718 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.031046752 -389.031539643 -389.031539643 Force two-norm initial, final = 0.357783 5.51248e-12 Force max component initial, final = 0.34614 3.87023e-12 Final line search alpha, max atom move = 1 3.87023e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58488 | 0.58488 | 0.58488 | 0.0 | 83.59 Neigh | 0.025158 | 0.025158 | 0.025158 | 0.0 | 3.60 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 3.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.11 Other | | 0.06649 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413199 -389.01551 -389.01551 134.80115 72.202399 19.104873 313.09617 -389.01551 0 1413200 -389.01555 -389.01555 -79.099416 -114.01193 -147.70426 24.417935 -389.01555 0 1413300 -389.01602 -389.01602 -0.22742501 -1.0142241 2.1222249 -1.7902759 -389.01602 0 1413400 -389.01603 -389.01603 -0.022440539 -0.016468986 -0.0060243564 -0.044828274 -389.01603 0 1413500 -389.01603 -389.01603 -6.4851165e-05 -0.00052000541 0.00065492342 -0.00032947151 -389.01603 0 1413600 -389.01603 -389.01603 -0.00070768661 -0.0011659725 -0.0013757403 0.000418653 -389.01603 0 1413700 -389.01603 -389.01603 -1.8580938e-06 2.0090083e-05 -8.038195e-06 -1.7626169e-05 -389.01603 0 1413800 -389.01603 -389.01603 9.182558e-08 9.1359651e-08 2.3828223e-07 -5.416514e-08 -389.01603 0 1413900 -389.01603 -389.01603 -1.8288358e-08 -1.6852483e-08 -2.2681025e-08 -1.5331567e-08 -389.01603 0 1413939 -389.01603 -389.01603 9.4633639e-10 3.5229689e-09 7.5212537e-10 -1.4360851e-09 -389.01603 0 Loop time of 0.601485 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.015505585 -389.016026547 -389.016026547 Force two-norm initial, final = 0.39001 6.60768e-12 Force max component initial, final = 0.377287 4.24601e-12 Final line search alpha, max atom move = 1 4.24601e-12 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4897 | 0.4897 | 0.4897 | 0.0 | 81.42 Neigh | 0.032772 | 0.032772 | 0.032772 | 0.0 | 5.45 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 3.34 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.12 Other | | 0.05803 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413939 -389.0108 -389.0108 148.01645 70.89029 32.924547 340.23453 -389.0108 0 1414000 -389.01138 -389.01138 -20.442834 -24.229466 -13.571793 -23.527243 -389.01138 0 1414100 -389.0114 -389.0114 0.042982415 0.31452588 -0.3047748 0.11919616 -389.0114 0 1414200 -389.0114 -389.0114 0.0058274677 0.0012297322 0.024430553 -0.008177882 -389.0114 0 1414300 -389.0114 -389.0114 -0.0022538392 -0.0016521862 -0.0024461373 -0.0026631942 -389.0114 0 1414400 -389.0114 -389.0114 4.8128824e-08 2.5045425e-07 2.0882413e-07 -3.1489192e-07 -389.0114 0 1414488 -389.0114 -389.0114 6.4325359e-09 6.2671305e-09 8.1987248e-09 4.8317526e-09 -389.0114 0 Loop time of 0.459503 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 = -389.010800572 -389.011403707 -389.011403707 Force two-norm initial, final = 0.422787 1.48196e-11 Force max component initial, final = 0.410067 9.88488e-12 Final line search alpha, max atom move = 1 9.88488e-12 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37515 | 0.37515 | 0.37515 | 0.0 | 81.64 Neigh | 0.024551 | 0.024551 | 0.024551 | 0.0 | 5.34 Comm | 0.015679 | 0.015679 | 0.015679 | 0.0 | 3.41 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.12 Other | | 0.04348 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 56 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1414488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414488 -389.01816 -389.01816 152.80965 73.076428 50.539338 334.81318 -389.01816 0 1414500 -389.01855 -389.01855 3.9355989 2.9655625 2.6999854 6.1412489 -389.01855 0 1414600 -389.01875 -389.01875 -0.21050441 0.82942988 -0.55306472 -0.90787838 -389.01875 0 1414700 -389.01875 -389.01875 -0.31658077 -0.34227531 -0.48411896 -0.12334805 -389.01875 0 1414800 -389.01875 -389.01875 -0.3180206 -0.11340376 -0.38070592 -0.45995211 -389.01875 0 1414900 -389.01875 -389.01875 -0.0048132777 -0.18730796 -0.023148918 0.19601704 -389.01875 0 1415000 -389.01875 -389.01875 -0.0016964614 -0.0047343083 0.0075175946 -0.0078726704 -389.01875 0 1415100 -389.01875 -389.01875 2.961447e-05 1.4337908e-05 3.0074285e-05 4.4431217e-05 -389.01875 0 1415200 -389.01875 -389.01875 -6.3555536e-06 -5.1758551e-06 -7.3636966e-06 -6.5271093e-06 -389.01875 0 1415300 -389.01875 -389.01875 -2.8403724e-09 5.6012731e-09 -8.8992163e-09 -5.223174e-09 -389.01875 0 1415302 -389.01875 -389.01875 -3.8402858e-09 -1.221367e-08 1.8054609e-09 -1.112648e-09 -389.01875 0 Loop time of 0.649054 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.01816029 -389.018752097 -389.018752097 Force two-norm initial, final = 0.419405 1.87032e-11 Force max component initial, final = 0.403618 1.4727e-11 Final line search alpha, max atom move = 1 1.4727e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5472 | 0.5472 | 0.5472 | 0.0 | 84.31 Neigh | 0.016972 | 0.016972 | 0.016972 | 0.0 | 2.61 Comm | 0.021284 | 0.021284 | 0.021284 | 0.0 | 3.28 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.12 Other | | 0.06263 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1415302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415302 -389.03851 -389.03851 95.953868 -9.8005691 69.284885 228.37729 -389.03851 0 1415400 -389.03877 -389.03877 -3.7700843 -6.6031252 -1.9850044 -2.7221234 -389.03877 0 1415500 -389.03877 -389.03877 -0.070200978 0.50330918 -0.76122383 0.047311718 -389.03877 0 1415600 -389.03877 -389.03877 0.00081174319 0.0015954153 0.00093642259 -9.660834e-05 -389.03877 0 1415700 -389.03877 -389.03877 -5.0383328e-07 9.6860734e-07 -2.1196284e-06 -3.6047879e-07 -389.03877 0 1415800 -389.03877 -389.03877 3.520852e-08 -3.8672904e-09 5.9041888e-08 5.0450963e-08 -389.03877 0 1415838 -389.03877 -389.03877 2.3594529e-08 2.2710538e-08 2.4297048e-08 2.3776e-08 -389.03877 0 Loop time of 0.425783 on 1 procs for 536 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03850668 -389.038768164 -389.038768164 Force two-norm initial, final = 0.28974 5.31743e-11 Force max component initial, final = 0.275372 2.93009e-11 Final line search alpha, max atom move = 1 2.93009e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35207 | 0.35207 | 0.35207 | 0.0 | 82.69 Neigh | 0.019515 | 0.019515 | 0.019515 | 0.0 | 4.58 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 3.32 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.12 Other | | 0.03947 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415838 -389.06809 -389.06809 25.338876 -108.63603 87.59097 97.061692 -389.06809 0 1415900 -389.06833 -389.06833 -0.14871461 -0.84055888 0.22773724 0.16667781 -389.06833 0 1416000 -389.06833 -389.06833 -0.010659859 -0.03071684 -0.0062826342 0.0050198976 -389.06833 0 1416100 -389.06833 -389.06833 -0.0036542835 -0.0054723277 0.00047230891 -0.0059628316 -389.06833 0 1416200 -389.06833 -389.06833 3.8708823e-07 5.8506702e-07 -2.235425e-06 2.8116227e-06 -389.06833 0 1416300 -389.06833 -389.06833 2.4587178e-07 -1.4971539e-06 2.7164793e-06 -4.8171004e-07 -389.06833 0 1416400 -389.06833 -389.06833 -2.5470334e-09 5.2610955e-09 -1.3420112e-09 -1.1560184e-08 -389.06833 0 1416420 -389.06833 -389.06833 -4.4781432e-09 -3.8002153e-09 -5.4987027e-09 -4.1355117e-09 -389.06833 0 Loop time of 0.470334 on 1 procs for 582 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.068086691 -389.06833393 -389.06833393 Force two-norm initial, final = 0.21289 1.31109e-11 Force max component initial, final = 0.131008 6.63043e-12 Final line search alpha, max atom move = 1 6.63043e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40354 | 0.40354 | 0.40354 | 0.0 | 85.80 Neigh | 0.0043921 | 0.0043921 | 0.0043921 | 0.0 | 0.93 Comm | 0.015273 | 0.015273 | 0.015273 | 0.0 | 3.25 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.12 Other | | 0.04644 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416420 -389.10424 -389.10424 -11.418593 -135.86156 106.74984 -5.1440573 -389.10424 0 1416500 -389.10477 -389.10477 1.3286604 3.3970406 -2.3185205 2.9074611 -389.10477 0 1416600 -389.10477 -389.10477 -0.050278998 -0.088855678 0.38208281 -0.44406413 -389.10477 0 1416700 -389.10477 -389.10477 0.041903522 0.031474046 0.031330331 0.06290619 -389.10477 0 1416800 -389.10477 -389.10477 -2.4721275e-05 0.0010675303 0.0006819157 -0.0018236098 -389.10477 0 1416900 -389.10477 -389.10477 -4.5291059e-07 -3.7926512e-07 -5.1090322e-07 -4.6856343e-07 -389.10477 0 1417000 -389.10477 -389.10477 2.4154165e-08 8.0355081e-09 3.5199347e-08 2.9227641e-08 -389.10477 0 1417073 -389.10477 -389.10477 -2.5316106e-09 -5.8057729e-09 -4.904737e-09 3.1156781e-09 -389.10477 0 Loop time of 0.522924 on 1 procs for 653 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 = -389.104240996 -389.104766793 -389.104766793 Force two-norm initial, final = 0.224643 1.0504e-11 Force max component initial, final = 0.163844 7.003e-12 Final line search alpha, max atom move = 1 7.003e-12 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4488 | 0.4488 | 0.4488 | 0.0 | 85.82 Neigh | 0.0048294 | 0.0048294 | 0.0048294 | 0.0 | 0.92 Comm | 0.016785 | 0.016785 | 0.016785 | 0.0 | 3.21 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.05173 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417073 -389.14585 -389.14585 -51.627153 -138.09638 100.959 -117.74408 -389.14585 0 1417100 -389.14695 -389.14695 -14.408407 -11.32851 -10.619478 -21.277232 -389.14695 0 1417200 -389.14697 -389.14697 -1.7222959 -3.0644441 0.34787015 -2.4503137 -389.14697 0 1417300 -389.14697 -389.14697 -0.94929965 -1.2815682 0.6808898 -2.2472206 -389.14697 0 1417400 -389.14697 -389.14697 -0.5543629 -0.58641274 -0.11036505 -0.96631091 -389.14697 0 1417500 -389.14697 -389.14697 -0.083501013 -0.10083815 0.052667515 -0.20233241 -389.14697 0 1417600 -389.14697 -389.14697 -0.0001051337 0.00012417329 -0.00037837729 -6.1197113e-05 -389.14697 0 1417700 -389.14697 -389.14697 -3.1828719e-05 -4.0526325e-05 -2.1522135e-05 -3.3437696e-05 -389.14697 0 1417800 -389.14697 -389.14697 -5.5450511e-08 3.1243767e-07 5.2559043e-07 -1.0043796e-06 -389.14697 0 1417899 -389.14697 -389.14697 1.096994e-08 2.3730463e-08 5.5254077e-09 3.6539488e-09 -389.14697 0 Loop time of 0.645942 on 1 procs for 826 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 = -389.145853123 -389.146968729 -389.146968729 Force two-norm initial, final = 0.274454 3.01262e-11 Force max component initial, final = 0.166531 2.86197e-11 Final line search alpha, max atom move = 1 2.86197e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54848 | 0.54848 | 0.54848 | 0.0 | 84.91 Neigh | 0.014091 | 0.014091 | 0.014091 | 0.0 | 2.18 Comm | 0.020828 | 0.020828 | 0.020828 | 0.0 | 3.22 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.11 Other | | 0.06166 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417899 -389.19183 -389.19183 -75.308213 -104.48358 70.54669 -191.98775 -389.19183 0 1417900 -389.19187 -389.19187 102.03496 89.236164 159.89593 56.972789 -389.19187 0 1418000 -389.19328 -389.19328 0.78309719 1.7397292 -1.8288844 2.4384468 -389.19328 0 1418100 -389.19328 -389.19328 0.3815445 0.93003176 0.09219913 0.12240262 -389.19328 0 1418200 -389.19328 -389.19328 0.011845701 0.020905113 0.0059746532 0.0086573356 -389.19328 0 1418300 -389.19328 -389.19328 0.00038753271 0.00038811174 0.0003905614 0.00038392498 -389.19328 0 1418400 -389.19328 -389.19328 -1.0294627e-08 -8.3911037e-08 1.2101537e-07 -6.7988217e-08 -389.19328 0 1418413 -389.19328 -389.19328 6.4205531e-10 -1.8536399e-09 -2.4000101e-10 4.0198068e-09 -389.19328 0 Loop time of 0.407035 on 1 procs for 514 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 = -389.191833274 -389.19328328 -389.19328328 Force two-norm initial, final = 0.302522 8.74288e-12 Force max component initial, final = 0.231491 4.84733e-12 Final line search alpha, max atom move = 1 4.84733e-12 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3444 | 0.3444 | 0.3444 | 0.0 | 84.61 Neigh | 0.0096405 | 0.0096405 | 0.0096405 | 0.0 | 2.37 Comm | 0.013306 | 0.013306 | 0.013306 | 0.0 | 3.27 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.12 Other | | 0.0391 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418413 -389.23844 -389.23844 -89.881216 -71.359836 34.098108 -232.38192 -389.23844 0 1418500 -389.23982 -389.23982 19.087004 12.101247 18.264629 26.895134 -389.23982 0 1418600 -389.23984 -389.23984 -1.5611537 -2.9014538 0.57872447 -2.3607317 -389.23984 0 1418700 -389.23984 -389.23984 -0.093995931 0.13639772 -0.60643907 0.18805355 -389.23984 0 1418800 -389.23984 -389.23984 -0.00015762852 4.435075e-05 -0.0014485442 0.00093130788 -389.23984 0 1418900 -389.23984 -389.23984 8.2259848e-05 -3.9024854e-05 0.00016373582 0.00012206858 -389.23984 0 1419000 -389.23984 -389.23984 -3.9805849e-09 4.6024162e-07 -5.951746e-08 -4.1266591e-07 -389.23984 0 1419100 -389.23984 -389.23984 -1.3767735e-09 3.4399304e-09 -1.0099812e-08 2.5295613e-09 -389.23984 0 1419135 -389.23984 -389.23984 -3.1909608e-09 5.8666212e-09 5.785167e-09 -2.122467e-08 -389.23984 0 Loop time of 0.598595 on 1 procs for 722 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 = -389.238443284 -389.239840907 -389.239840907 Force two-norm initial, final = 0.316314 2.75515e-11 Force max component initial, final = 0.280153 2.55911e-11 Final line search alpha, max atom move = 1 2.55911e-11 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49701 | 0.49701 | 0.49701 | 0.0 | 83.03 Neigh | 0.022301 | 0.022301 | 0.022301 | 0.0 | 3.73 Comm | 0.019426 | 0.019426 | 0.019426 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.11 Other | | 0.05904 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419135 -389.28139 -389.28139 -83.80863 -13.696094 13.927399 -251.6572 -389.28139 0 1419200 -389.28253 -389.28253 2.3496808 1.3326024 2.5782904 3.1381495 -389.28253 0 1419300 -389.28255 -389.28255 0.10680409 0.076326724 2.4069145 -2.1628289 -389.28255 0 1419400 -389.28255 -389.28255 -0.0052492356 -0.0054515312 0.050201989 -0.060498164 -389.28255 0 1419500 -389.28255 -389.28255 -0.0007916826 -0.001553332 -0.00048518758 -0.00033652822 -389.28255 0 1419600 -389.28255 -389.28255 5.7110987e-09 -1.7087221e-08 -3.8142058e-08 7.2362575e-08 -389.28255 0 1419676 -389.28255 -389.28255 -2.8057076e-08 -2.387773e-08 -2.3856992e-08 -3.6436507e-08 -389.28255 0 Loop time of 0.444245 on 1 procs for 541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281393652 -389.282546277 -389.282546277 Force two-norm initial, final = 0.317737 6.01569e-11 Force max component initial, final = 0.303336 4.39274e-11 Final line search alpha, max atom move = 1 4.39274e-11 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36826 | 0.36826 | 0.36826 | 0.0 | 82.90 Neigh | 0.019386 | 0.019386 | 0.019386 | 0.0 | 4.36 Comm | 0.014193 | 0.014193 | 0.014193 | 0.0 | 3.19 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00050354 | 0.00050354 | 0.00050354 | 0.0 | 0.11 Other | | 0.04181 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419676 -389.31571 -389.31571 -44.948868 78.273405 12.513091 -225.6331 -389.31571 0 1419700 -389.31628 -389.31628 16.867699 14.594027 28.419228 7.5898408 -389.31628 0 1419800 -389.31635 -389.31635 -5.69011 -7.5492299 -6.0327728 -3.4883273 -389.31635 0 1419900 -389.31636 -389.31636 -0.89642263 -0.99835868 5.1297991 -6.8207083 -389.31636 0 1420000 -389.31637 -389.31637 0.083267102 0.092190974 0.075090065 0.082520265 -389.31637 0 1420100 -389.31637 -389.31637 -0.0026398613 0.00095845458 -0.0031756511 -0.0057023874 -389.31637 0 1420200 -389.31637 -389.31637 -4.2861166e-05 -6.8122866e-05 -0.0001228279 6.236727e-05 -389.31637 0 1420300 -389.31637 -389.31637 -1.9530485e-06 -1.4381637e-06 1.8064434e-06 -6.2274251e-06 -389.31637 0 1420400 -389.31637 -389.31637 3.4213055e-07 3.2438386e-07 3.7980796e-07 3.2219984e-07 -389.31637 0 1420500 -389.31637 -389.31637 3.5025998e-09 1.5060348e-08 6.6654932e-09 -1.1218042e-08 -389.31637 0 1420518 -389.31637 -389.31637 8.3754793e-09 7.365878e-09 7.8467028e-09 9.9138571e-09 -389.31637 0 Loop time of 0.690941 on 1 procs for 842 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 = -389.315711866 -389.316374458 -389.316374458 Force two-norm initial, final = 0.294072 1.86742e-11 Force max component initial, final = 0.271921 1.19508e-11 Final line search alpha, max atom move = 1 1.19508e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57504 | 0.57504 | 0.57504 | 0.0 | 83.23 Neigh | 0.028031 | 0.028031 | 0.028031 | 0.0 | 4.06 Comm | 0.021855 | 0.021855 | 0.021855 | 0.0 | 3.16 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.03 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.11 Other | | 0.06505 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 68 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420518 -389.33579 -389.33579 -6.4893762 137.58814 20.427863 -177.48413 -389.33579 0 1420600 -389.33603 -389.33603 1.3651274 3.453932 5.4385553 -4.7971051 -389.33603 0 1420700 -389.33604 -389.33604 -1.6588076 -1.0638027 -2.6441406 -1.2684797 -389.33604 0 1420800 -389.33604 -389.33604 -0.4630199 -0.57033407 0.71255603 -1.5312817 -389.33604 0 1420900 -389.33604 -389.33604 -0.12107066 0.058578332 -0.24895077 -0.17283954 -389.33604 0 1421000 -389.33604 -389.33604 -0.011386365 -0.014334826 -0.0092884668 -0.010535802 -389.33604 0 1421100 -389.33604 -389.33604 -0.0047230672 -0.015922583 0.003027914 -0.0012745327 -389.33604 0 1421150 -389.33604 -389.33604 -0.0015974041 -0.0034146104 -0.00075547859 -0.0006221233 -389.33604 0 Loop time of 0.490004 on 1 procs for 632 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335790985 -389.336037446 -389.336037446 Force two-norm initial, final = 0.272777 9.20581e-06 Force max component initial, final = 0.213871 4.11353e-06 Final line search alpha, max atom move = 1 4.11353e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41695 | 0.41695 | 0.41695 | 0.0 | 85.09 Neigh | 0.01062 | 0.01062 | 0.01062 | 0.0 | 2.17 Comm | 0.015028 | 0.015028 | 0.015028 | 0.0 | 3.07 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.12 Other | | 0.04672 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1421150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421150 -389.33718 -389.33718 -6.4969629 114.99921 15.696713 -150.18681 -389.33718 0 1421200 -389.33731 -389.33731 20.691289 23.552835 10.043593 28.477439 -389.33731 0 1421300 -389.33732 -389.33732 1.4177539 1.2764589 1.2729537 1.703849 -389.33732 0 1421400 -389.33732 -389.33732 1.1108592 0.42105445 1.3135924 1.5979308 -389.33732 0 1421500 -389.33732 -389.33732 1.0920197 0.94973775 1.1826078 1.1437136 -389.33732 0 1421600 -389.33732 -389.33732 -0.11165826 -0.28430396 0.14251023 -0.19318105 -389.33732 0 1421700 -389.33732 -389.33732 0.0054805629 0.016797228 0.0012113185 -0.0015668578 -389.33732 0 1421800 -389.33732 -389.33732 0.00065091316 0.00014382956 0.0008602537 0.00094865621 -389.33732 0 1421900 -389.33732 -389.33732 2.2305868e-05 2.2467238e-05 2.2435153e-05 2.2015213e-05 -389.33732 0 1422000 -389.33732 -389.33732 1.127747e-08 1.1037753e-08 1.1019114e-08 1.1775544e-08 -389.33732 0 1422076 -389.33732 -389.33732 5.1799201e-10 -1.8448729e-09 5.3885051e-09 -1.9896562e-09 -389.33732 0 Loop time of 0.734718 on 1 procs for 926 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 = -389.337180095 -389.337321652 -389.337321652 Force two-norm initial, final = 0.22991 7.80024e-12 Force max component initial, final = 0.180972 6.49272e-12 Final line search alpha, max atom move = 1 6.49272e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62858 | 0.62858 | 0.62858 | 0.0 | 85.55 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 1.55 Comm | 0.022535 | 0.022535 | 0.022535 | 0.0 | 3.07 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.11 Other | | 0.07123 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422076 -389.31829 -389.31829 -11.243955 59.803775 -7.7024188 -85.83322 -389.31829 0 1422100 -389.31849 -389.31849 0.55515374 -2.4548127 11.910646 -7.790372 -389.31849 0 1422200 -389.31849 -389.31849 -0.93636723 -0.31416732 -1.872821 -0.62211339 -389.31849 0 1422300 -389.3185 -389.3185 1.5615868 1.4287917 1.6434732 1.6124954 -389.3185 0 1422400 -389.3185 -389.3185 -0.17455391 -0.21109694 -0.11142332 -0.20114146 -389.3185 0 1422500 -389.3185 -389.3185 -0.0028669615 0.0050887334 -0.0023069952 -0.011382623 -389.3185 0 1422600 -389.3185 -389.3185 7.449155e-05 7.5692399e-05 5.0486359e-05 9.7295893e-05 -389.3185 0 1422700 -389.3185 -389.3185 2.8242278e-06 2.5985977e-06 3.23467e-06 2.6394156e-06 -389.3185 0 1422800 -389.3185 -389.3185 1.878363e-08 1.6942296e-08 2.0031666e-08 1.9376929e-08 -389.3185 0 1422865 -389.3185 -389.3185 -1.5366857e-09 -9.8345781e-10 -4.7730108e-09 1.1464115e-09 -389.3185 0 Loop time of 0.614156 on 1 procs for 789 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 = -389.318286824 -389.318495401 -389.318495401 Force two-norm initial, final = 0.138157 8.30303e-12 Force max component initial, final = 0.103425 5.75113e-12 Final line search alpha, max atom move = 1 5.75113e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52829 | 0.52829 | 0.52829 | 0.0 | 86.02 Neigh | 0.0058374 | 0.0058374 | 0.0058374 | 0.0 | 0.95 Comm | 0.01888 | 0.01888 | 0.01888 | 0.0 | 3.07 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.03 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.12 Other | | 0.06028 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1422865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422865 -389.27795 -389.27795 4.9198602 5.5766897 -28.686129 37.86902 -389.27795 0 1422900 -389.27867 -389.27867 -0.24281192 -0.40091171 0.16663993 -0.49416398 -389.27867 0 1423000 -389.27867 -389.27867 -0.029803266 -0.047064549 -0.056387271 0.014042022 -389.27867 0 1423100 -389.27867 -389.27867 -0.030421699 -0.015299216 -0.012718469 -0.063247412 -389.27867 0 1423200 -389.27867 -389.27867 -0.019667606 -0.040246788 -0.082029125 0.063273094 -389.27867 0 1423300 -389.27867 -389.27867 -0.0083311255 -0.0024413892 -0.0081320436 -0.014419944 -389.27867 0 1423400 -389.27867 -389.27867 2.8443516e-06 2.3528832e-06 2.6057752e-06 3.5743964e-06 -389.27867 0 1423500 -389.27867 -389.27867 2.834368e-07 2.1259963e-07 1.4262504e-07 4.9508572e-07 -389.27867 0 1423506 -389.27867 -389.27867 6.3249855e-08 8.7143395e-08 6.0647133e-08 4.1959036e-08 -389.27867 0 Loop time of 0.52552 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.277952585 -389.278669648 -389.278669648 Force two-norm initial, final = 0.122276 1.41669e-10 Force max component initial, final = 0.04563 1.05005e-10 Final line search alpha, max atom move = 1 1.05005e-10 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44892 | 0.44892 | 0.44892 | 0.0 | 85.42 Neigh | 0.0064297 | 0.0064297 | 0.0064297 | 0.0 | 1.22 Comm | 0.016533 | 0.016533 | 0.016533 | 0.0 | 3.15 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.03 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.12 Other | | 0.05281 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423506 -389.21764 -389.21764 13.99362 -55.733705 -39.70783 137.4224 -389.21764 0 1423600 -389.21906 -389.21906 0.25285707 -0.14219896 0.52996723 0.37080293 -389.21906 0 1423700 -389.21906 -389.21906 1.0766526 0.49875291 0.98680238 1.7444026 -389.21906 0 1423800 -389.21906 -389.21906 0.1263673 0.15011744 0.15595128 0.073033197 -389.21906 0 1423900 -389.21906 -389.21906 -0.036466983 -0.037650097 -0.033991618 -0.037759235 -389.21906 0 1423988 -389.21906 -389.21906 0.0001545269 0.00034759367 -0.00023603953 0.00035202655 -389.21906 0 Loop time of 0.380171 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.217639397 -389.219056074 -389.219056074 Force two-norm initial, final = 0.237938 8.91185e-07 Force max component initial, final = 0.165588 4.24124e-07 Final line search alpha, max atom move = 1 4.24124e-07 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31883 | 0.31883 | 0.31883 | 0.0 | 83.86 Neigh | 0.013219 | 0.013219 | 0.013219 | 0.0 | 3.48 Comm | 0.011898 | 0.011898 | 0.011898 | 0.0 | 3.13 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.12 Other | | 0.0357 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423988 -389.14054 -389.14054 5.4395687 -124.97745 -60.550529 201.84668 -389.14054 0 1424000 -389.14252 -389.14252 -11.895783 45.691108 -83.818076 2.4396179 -389.14252 0 1424100 -389.1426 -389.1426 0.060518333 0.3423723 -0.14193812 -0.018879187 -389.1426 0 1424200 -389.1426 -389.1426 -0.061573111 -0.059450286 -0.068354927 -0.056914122 -389.1426 0 1424300 -389.1426 -389.1426 1.5581534e-06 -0.00010054735 6.3203182e-05 4.2018626e-05 -389.1426 0 1424400 -389.1426 -389.1426 -1.9160811e-08 5.8122448e-07 -7.6747968e-07 1.2877276e-07 -389.1426 0 1424500 -389.1426 -389.1426 1.1845912e-08 6.7780579e-09 9.3651557e-09 1.9394523e-08 -389.1426 0 1424600 -389.1426 -389.1426 -1.7524668e-08 -1.7985056e-08 -1.8659747e-08 -1.5929201e-08 -389.1426 0 1424644 -389.1426 -389.1426 1.1527618e-08 1.111181e-08 8.3334483e-09 1.5137596e-08 -389.1426 0 Loop time of 0.508256 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.140540979 -389.142600602 -389.142600602 Force two-norm initial, final = 0.345439 2.49022e-11 Force max component initial, final = 0.243221 1.82366e-11 Final line search alpha, max atom move = 1 1.82366e-11 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43537 | 0.43537 | 0.43537 | 0.0 | 85.66 Neigh | 0.0073504 | 0.0073504 | 0.0073504 | 0.0 | 1.45 Comm | 0.016174 | 0.016174 | 0.016174 | 0.0 | 3.18 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.12 Other | | 0.04862 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424644 -389.05182 -389.05182 17.40331 -158.22281 -68.68316 279.1159 -389.05182 0 1424700 -389.05467 -389.05467 2.2388437 9.1703229 -5.2209873 2.7671956 -389.05467 0 1424800 -389.05469 -389.05469 -0.18959177 0.23695446 0.044594519 -0.85032428 -389.05469 0 1424900 -389.05469 -389.05469 -0.26524328 -0.31718866 -0.26049855 -0.21804265 -389.05469 0 1425000 -389.05469 -389.05469 0.0015453061 -0.0015417329 -0.011536656 0.017714307 -389.05469 0 1425100 -389.05469 -389.05469 -2.3449456e-06 -2.8716039e-06 -6.7448012e-06 2.5815683e-06 -389.05469 0 1425114 -389.05469 -389.05469 7.6032817e-07 4.4941516e-05 -4.6514576e-05 3.8540452e-06 -389.05469 0 Loop time of 0.377178 on 1 procs for 470 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 = -389.051816484 -389.054687809 -389.054687809 Force two-norm initial, final = 0.446329 1.04579e-07 Force max component initial, final = 0.336333 5.6053e-08 Final line search alpha, max atom move = 1 5.6053e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31438 | 0.31438 | 0.31438 | 0.0 | 83.35 Neigh | 0.014292 | 0.014292 | 0.014292 | 0.0 | 3.79 Comm | 0.012456 | 0.012456 | 0.012456 | 0.0 | 3.30 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03551 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425114 -388.95969 -388.95969 84.939467 -101.89691 -47.532402 404.24771 -388.95969 0 1425200 -388.96386 -388.96386 10.56746 10.870313 7.0773575 13.754708 -388.96386 0 1425300 -388.96386 -388.96386 0.54827054 1.5125156 0.83533295 -0.70303693 -388.96386 0 1425400 -388.96386 -388.96386 0.24708585 0.58484898 0.37565302 -0.21924444 -388.96386 0 1425500 -388.96386 -388.96386 0.0024358006 0.089024426 0.081598804 -0.16331583 -388.96386 0 1425600 -388.96386 -388.96386 0.00057399568 0.0008937777 0.0019198139 -0.0010916046 -388.96386 0 1425700 -388.96386 -388.96386 1.641637e-05 2.3766261e-05 -6.2311578e-05 8.7794428e-05 -388.96386 0 1425800 -388.96386 -388.96386 -1.2532259e-06 -9.2247461e-07 -1.8435585e-06 -9.9364448e-07 -388.96386 0 1425900 -388.96386 -388.96386 2.2712101e-08 5.991534e-08 4.0762676e-08 -3.2541712e-08 -388.96386 0 1425926 -388.96386 -388.96386 -6.81731e-09 -5.6492288e-09 1.8523109e-08 -3.332581e-08 -388.96386 0 Loop time of 0.673257 on 1 procs for 812 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.959692677 -388.963863797 -388.963863797 Force two-norm initial, final = 0.557716 5.08571e-11 Force max component initial, final = 0.487139 4.01498e-11 Final line search alpha, max atom move = 1 4.01498e-11 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56788 | 0.56788 | 0.56788 | 0.0 | 84.35 Neigh | 0.018025 | 0.018025 | 0.018025 | 0.0 | 2.68 Comm | 0.021293 | 0.021293 | 0.021293 | 0.0 | 3.16 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.12 Other | | 0.06512 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1425926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425926 -388.87559 -388.87559 181.20004 40.981212 -8.9359051 511.5548 -388.87559 0 1426000 -388.88074 -388.88074 -53.233269 -51.555068 -58.179794 -49.964946 -388.88074 0 1426100 -388.88079 -388.88079 2.9479463 1.3445472 4.3297973 3.1694946 -388.88079 0 1426200 -388.88079 -388.88079 0.36333347 0.71339102 0.44058219 -0.063972805 -388.88079 0 1426300 -388.88079 -388.88079 -0.090230699 -0.12327504 -0.083963446 -0.063453612 -388.88079 0 1426342 -388.88079 -388.88079 -0.038322986 -0.042424207 -0.034945422 -0.037599328 -388.88079 0 Loop time of 0.372141 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.875592259 -388.880789112 -388.880789112 Force two-norm initial, final = 0.664391 8.07006e-05 Force max component initial, final = 0.616571 5.11564e-05 Final line search alpha, max atom move = 1 5.11564e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2877 | 0.2877 | 0.2877 | 0.0 | 77.31 Neigh | 0.038764 | 0.038764 | 0.038764 | 0.0 | 10.42 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 3.38 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.11 Other | | 0.03263 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 90 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 : 1426342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426342 -388.80716 -388.80716 241.13034 200.62041 -8.5840136 531.35461 -388.80716 0 1426400 -388.81207 -388.81207 -12.626304 -56.605518 -29.190492 47.917097 -388.81207 0 1426500 -388.81228 -388.81228 -1.1078242 -2.7869053 -0.60822668 0.071659306 -388.81228 0 1426600 -388.81228 -388.81228 -0.47215987 -0.25415166 0.14531411 -1.3076421 -388.81228 0 1426700 -388.81228 -388.81228 -0.68549143 -0.44339917 -0.68722425 -0.92585086 -388.81228 0 1426800 -388.81228 -388.81228 -9.208358e-05 0.00051118047 -0.00053125865 -0.00025617255 -388.81228 0 1426900 -388.81228 -388.81228 -6.4605429e-06 -3.8305375e-05 2.1773872e-05 -2.8501252e-06 -388.81228 0 1427000 -388.81228 -388.81228 -1.3042284e-07 -8.389862e-07 8.3579318e-07 -3.8807551e-07 -388.81228 0 1427100 -388.81228 -388.81228 -5.8964456e-10 -3.2732383e-09 -1.5970726e-09 3.1013773e-09 -388.81228 0 1427164 -388.81228 -388.81228 3.9730379e-10 -1.2478744e-09 1.2114613e-09 1.2283245e-09 -388.81228 0 Loop time of 0.689359 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.807163281 -388.81228177 -388.81228177 Force two-norm initial, final = 0.719173 3.62044e-12 Force max component initial, final = 0.640698 1.50529e-12 Final line search alpha, max atom move = 1 1.50529e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56652 | 0.56652 | 0.56652 | 0.0 | 82.18 Neigh | 0.034648 | 0.034648 | 0.034648 | 0.0 | 5.03 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 3.22 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.11 Other | | 0.06504 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 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 : 1427164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427164 -388.75511 -388.75511 233.8953 267.99357 -33.384223 467.07654 -388.75511 0 1427200 -388.75894 -388.75894 0.31201368 -6.417888 7.972523 -0.61859393 -388.75894 0 1427300 -388.75922 -388.75922 5.7464739 5.2534468 5.9127784 6.0731966 -388.75922 0 1427400 -388.75923 -388.75923 -0.060462868 0.086081646 -0.037930967 -0.22953928 -388.75923 0 1427500 -388.75923 -388.75923 -0.27687558 -0.26410227 -0.30798882 -0.25853564 -388.75923 0 1427600 -388.75923 -388.75923 0.0011433141 0.0018986482 0.00098011661 0.00055117758 -388.75923 0 1427700 -388.75923 -388.75923 0.00013826475 0.00012097753 0.0001627725 0.00013104422 -388.75923 0 1427800 -388.75923 -388.75923 9.5925907e-07 -2.9704113e-06 9.8151174e-06 -3.9669288e-06 -388.75923 0 1427900 -388.75923 -388.75923 8.9276249e-09 1.553738e-08 2.9748904e-09 8.270604e-09 -388.75923 0 1427901 -388.75923 -388.75923 -1.6202795e-08 -1.6538409e-08 -1.7555524e-08 -1.4514453e-08 -388.75923 0 Loop time of 0.580122 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.755113903 -388.759232175 -388.759232175 Force two-norm initial, final = 0.675214 4.21702e-11 Force max component initial, final = 0.56351 2.11986e-11 Final line search alpha, max atom move = 1 2.11986e-11 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48157 | 0.48157 | 0.48157 | 0.0 | 83.01 Neigh | 0.025473 | 0.025473 | 0.025473 | 0.0 | 4.39 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 3.16 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.03 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.11 Other | | 0.05391 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427901 -388.7155 -388.7155 159.56368 192.429 -68.518915 354.78096 -388.7155 0 1428000 -388.71817 -388.71817 1.8144338 3.2139328 0.8740465 1.3553221 -388.71817 0 1428100 -388.71819 -388.71819 -0.017858413 0.03700742 -0.0023856251 -0.088197035 -388.71819 0 1428200 -388.71819 -388.71819 -0.020465625 -0.020718092 -0.022699011 -0.017979772 -388.71819 0 1428300 -388.71819 -388.71819 0.0012855648 0.00076931357 0.00090157548 0.0021858053 -388.71819 0 1428400 -388.71819 -388.71819 -2.4273615e-08 4.5180319e-08 -4.0747134e-09 -1.1392645e-07 -388.71819 0 1428500 -388.71819 -388.71819 -2.1070787e-09 -3.6743206e-09 -4.2022209e-09 1.5553055e-09 -388.71819 0 1428579 -388.71819 -388.71819 7.3500598e-09 4.3469997e-09 6.2440185e-09 1.1459161e-08 -388.71819 0 Loop time of 0.56465 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.715503965 -388.71819315 -388.71819315 Force two-norm initial, final = 0.510473 2.0214e-11 Force max component initial, final = 0.428281 1.38313e-11 Final line search alpha, max atom move = 1 1.38313e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4587 | 0.4587 | 0.4587 | 0.0 | 81.24 Neigh | 0.034279 | 0.034279 | 0.034279 | 0.0 | 6.07 Comm | 0.018179 | 0.018179 | 0.018179 | 0.0 | 3.22 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.11 Other | | 0.05273 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15434 ave 15434 max 15434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15434 Ave neighs/atom = 133.052 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428579 -388.68667 -388.68667 85.007785 88.817481 -81.68478 247.89066 -388.68667 0 1428600 -388.68786 -388.68786 -41.765057 -64.165648 -19.384082 -41.745441 -388.68786 0 1428700 -388.68818 -388.68818 -8.9637904 -2.6549955 -13.922328 -10.314047 -388.68818 0 1428800 -388.68818 -388.68818 -1.3520512 -0.96434694 -1.7122444 -1.3795622 -388.68818 0 1428900 -388.68819 -388.68819 -0.71773045 -0.97705355 -0.32039065 -0.85574717 -388.68819 0 1429000 -388.68819 -388.68819 0.52397097 0.56327866 0.54643827 0.46219598 -388.68819 0 1429100 -388.68819 -388.68819 -0.023438217 0.14927612 -0.17242166 -0.047169108 -388.68819 0 1429200 -388.68819 -388.68819 0.0065375957 -0.089280047 -0.00088233266 0.10977517 -388.68819 0 1429300 -388.68819 -388.68819 -0.0040538387 -0.0050930335 -0.0016199828 -0.0054484998 -388.68819 0 1429400 -388.68819 -388.68819 -0.00013762213 -5.0088371e-05 -0.00020512045 -0.00015765757 -388.68819 0 1429500 -388.68819 -388.68819 -7.6698878e-07 -7.9844069e-07 -8.6186028e-07 -6.4066538e-07 -388.68819 0 1429600 -388.68819 -388.68819 -5.7783347e-09 5.9827289e-08 -1.2001269e-08 -6.5161024e-08 -388.68819 0 1429661 -388.68819 -388.68819 2.3973564e-08 2.646419e-08 2.7275611e-08 1.818089e-08 -388.68819 0 Loop time of 0.865834 on 1 procs for 1082 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 = -388.686665689 -388.688188179 -388.688188179 Force two-norm initial, final = 0.343583 5.3405e-11 Force max component initial, final = 0.299399 3.29649e-11 Final line search alpha, max atom move = 1 3.29649e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73105 | 0.73105 | 0.73105 | 0.0 | 84.43 Neigh | 0.023374 | 0.023374 | 0.023374 | 0.0 | 2.70 Comm | 0.027122 | 0.027122 | 0.027122 | 0.0 | 3.13 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.03 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.12 Other | | 0.08298 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429661 -388.67178 -388.67178 65.391498 65.135718 -49.636392 180.67517 -388.67178 0 1429700 -388.67259 -388.67259 -10.30163 -4.0073765 -6.5462519 -20.351261 -388.67259 0 1429800 -388.67268 -388.67268 -4.4264471 -5.2156683 0.52583474 -8.5895078 -388.67268 0 1429900 -388.67268 -388.67268 1.1579686 0.61706455 -0.15858144 3.0154227 -388.67268 0 1430000 -388.67268 -388.67268 -0.76688424 -0.32599146 -0.44528751 -1.5293737 -388.67268 0 1430100 -388.67268 -388.67268 -0.00089801462 -0.0020622105 -0.013515263 0.01288343 -388.67268 0 1430200 -388.67268 -388.67268 -0.0043403593 -0.0049643604 -0.0041936446 -0.0038630728 -388.67268 0 1430300 -388.67268 -388.67268 0.00031957569 0.00040762956 0.00027927249 0.00027182503 -388.67268 0 1430400 -388.67268 -388.67268 3.0460425e-08 -6.2907901e-07 -2.4198889e-07 9.6244918e-07 -388.67268 0 1430421 -388.67268 -388.67268 3.7037186e-08 -8.0110118e-07 9.3002495e-07 -1.7812221e-08 -388.67268 0 Loop time of 0.636825 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.671784189 -388.672684818 -388.672684818 Force two-norm initial, final = 0.246691 1.49705e-09 Force max component initial, final = 0.218305 1.12433e-09 Final line search alpha, max atom move = 1 1.12433e-09 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50188 | 0.50188 | 0.50188 | 0.0 | 78.81 Neigh | 0.056264 | 0.056264 | 0.056264 | 0.0 | 8.84 Comm | 0.02108 | 0.02108 | 0.02108 | 0.0 | 3.31 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.12 Other | | 0.0567 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430421 -388.67362 -388.67362 19.060133 36.219262 -20.812965 41.774102 -388.67362 0 1430500 -388.67366 -388.67366 -1.4873148 0.1723017 -5.676671 1.0424248 -388.67366 0 1430600 -388.67366 -388.67366 -1.1868669 -1.9135236 -0.7960347 -0.85104228 -388.67366 0 1430700 -388.67366 -388.67366 -0.070295703 -0.10511218 -0.07285883 -0.032916095 -388.67366 0 1430800 -388.67366 -388.67366 -0.0037182556 -0.024940057 -0.022667379 0.036452669 -388.67366 0 1430900 -388.67366 -388.67366 2.3803039e-05 1.9473387e-05 9.9975081e-06 4.1938223e-05 -388.67366 0 1430922 -388.67366 -388.67366 1.2087501e-06 -6.478084e-05 -3.0217089e-06 7.14288e-05 -388.67366 0 Loop time of 0.381208 on 1 procs for 501 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 = -388.673616156 -388.673656324 -388.673656324 Force two-norm initial, final = 0.0721685 1.17694e-07 Force max component initial, final = 0.0504921 8.63345e-08 Final line search alpha, max atom move = 1 8.63345e-08 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32542 | 0.32542 | 0.32542 | 0.0 | 85.36 Neigh | 0.0058491 | 0.0058491 | 0.0058491 | 0.0 | 1.53 Comm | 0.01257 | 0.01257 | 0.01257 | 0.0 | 3.30 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.11 Other | | 0.03686 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430922 -388.68982 -388.68982 -23.1457 -5.143069 8.0028365 -72.296866 -388.68982 0 1431000 -388.69005 -388.69005 0.59931626 2.1302017 0.65722322 -0.98947612 -388.69005 0 1431100 -388.69005 -388.69005 -0.017885228 -0.2669262 0.4979358 -0.28466528 -388.69005 0 1431200 -388.69005 -388.69005 0.0090269645 0.19982055 -0.0048706922 -0.16786896 -388.69005 0 1431300 -388.69005 -388.69005 0.0046313897 0.036495862 -0.11159356 0.088991868 -388.69005 0 1431357 -388.69005 -388.69005 -0.0015290525 -0.0016293124 -0.0015604641 -0.001397381 -388.69005 0 Loop time of 0.34473 on 1 procs for 435 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6898165 -388.690054468 -388.690054468 Force two-norm initial, final = 0.0953016 3.88708e-06 Force max component initial, final = 0.0873915 1.96924e-06 Final line search alpha, max atom move = 1 1.96924e-06 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28422 | 0.28422 | 0.28422 | 0.0 | 82.45 Neigh | 0.015698 | 0.015698 | 0.015698 | 0.0 | 4.55 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 3.39 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.13 Other | | 0.03263 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431357 -388.71814 -388.71814 -53.603573 -59.278449 39.032491 -140.56476 -388.71814 0 1431400 -388.71887 -388.71887 3.2091856 2.2906103 3.7273094 3.609637 -388.71887 0 1431500 -388.7189 -388.7189 -0.0025584132 -0.23146385 -0.070985132 0.29477374 -388.7189 0 1431600 -388.7189 -388.7189 -0.010456143 -0.011574261 -0.020616869 0.00082269965 -388.7189 0 1431700 -388.7189 -388.7189 0.014043875 0.0042603915 0.010839184 0.027032049 -388.7189 0 1431800 -388.7189 -388.7189 0.00012338801 5.7519683e-05 -0.00060069778 0.00091334213 -388.7189 0 1431852 -388.7189 -388.7189 1.6819694e-07 1.0811613e-06 1.6294421e-07 -7.3951465e-07 -388.7189 0 Loop time of 0.374836 on 1 procs for 495 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 = -388.718144891 -388.718899978 -388.718899978 Force two-norm initial, final = 0.20365 4.67265e-09 Force max component initial, final = 0.16989 1.30654e-09 Final line search alpha, max atom move = 1 1.30654e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31392 | 0.31392 | 0.31392 | 0.0 | 83.75 Neigh | 0.012486 | 0.012486 | 0.012486 | 0.0 | 3.33 Comm | 0.012506 | 0.012506 | 0.012506 | 0.0 | 3.34 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.12 Other | | 0.0354 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431852 -388.75318 -388.75318 -93.434257 -138.13245 58.042706 -200.21303 -388.75318 0 1431900 -388.75437 -388.75437 -31.681114 -23.374819 -38.703441 -32.965083 -388.75437 0 1432000 -388.75441 -388.75441 -0.42955302 -4.3751421 3.3801977 -0.2937147 -388.75441 0 1432100 -388.75442 -388.75442 -4.8277621 -0.50442656 -9.2847905 -4.6940692 -388.75442 0 1432200 -388.75443 -388.75443 -0.0021974266 -0.0054008722 -0.0029065787 0.0017151711 -388.75443 0 1432300 -388.75443 -388.75443 5.392174e-05 0.00010171561 2.1790876e-05 3.8258739e-05 -388.75443 0 1432400 -388.75443 -388.75443 2.674184e-07 7.4677804e-07 -2.7001327e-07 3.2549042e-07 -388.75443 0 1432500 -388.75443 -388.75443 -1.5151378e-09 4.7823126e-08 -8.1961797e-09 -4.417236e-08 -388.75443 0 1432522 -388.75443 -388.75443 2.5161866e-09 8.0111875e-09 -9.7090631e-10 5.0827868e-10 -388.75443 0 Loop time of 0.549449 on 1 procs for 670 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.753177799 -388.754431413 -388.754431413 Force two-norm initial, final = 0.317369 2.13735e-11 Force max component initial, final = 0.241935 9.67959e-12 Final line search alpha, max atom move = 1 9.67959e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44873 | 0.44873 | 0.44873 | 0.0 | 81.67 Neigh | 0.028961 | 0.028961 | 0.028961 | 0.0 | 5.27 Comm | 0.018588 | 0.018588 | 0.018588 | 0.0 | 3.38 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.11 Other | | 0.05243 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 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 : 1432522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432522 -388.79341 -388.79341 -173.13228 -221.67516 36.600369 -334.32204 -388.79341 0 1432600 -388.79584 -388.79584 24.247515 30.934202 46.450052 -4.6417073 -388.79584 0 1432700 -388.79594 -388.79594 6.0390605 1.6629218 2.6940771 13.760183 -388.79594 0 1432800 -388.79597 -388.79597 4.6421927 2.9954163 3.01329 7.9178719 -388.79597 0 1432900 -388.79597 -388.79597 0.64363636 0.63993136 0.63900061 0.65197712 -388.79597 0 1433000 -388.79597 -388.79597 0.00030891241 -0.0031643116 0.0094007526 -0.0053097038 -388.79597 0 1433100 -388.79597 -388.79597 0.00021426529 0.00035501475 0.00018745038 0.00010033074 -388.79597 0 1433175 -388.79597 -388.79597 -5.2493901e-05 -4.3581637e-05 -5.8448306e-05 -5.5451761e-05 -388.79597 0 Loop time of 0.655961 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.793412673 -388.795969886 -388.795969886 Force two-norm initial, final = 0.50372 1.13252e-07 Force max component initial, final = 0.403889 7.05645e-08 Final line search alpha, max atom move = 1 7.05645e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43356 | 0.43356 | 0.43356 | 0.0 | 66.10 Neigh | 0.14484 | 0.14484 | 0.14484 | 0.0 | 22.08 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 3.98 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.09 Other | | 0.05076 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 322 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433175 -388.84477 -388.84477 -251.22149 -249.57898 -0.11152181 -503.97397 -388.84477 0 1433200 -388.84895 -388.84895 20.328116 21.967392 19.841999 19.174957 -388.84895 0 1433300 -388.8495 -388.8495 -0.80751254 -0.42839825 -1.718084 -0.27605536 -388.8495 0 1433400 -388.8495 -388.8495 0.061864404 0.080031668 0.053904546 0.051656997 -388.8495 0 1433500 -388.8495 -388.8495 0.0083422886 0.003320861 0.011870213 0.0098357917 -388.8495 0 1433600 -388.8495 -388.8495 -4.8972834e-07 0.00014417468 0.00054833542 -0.00069397929 -388.8495 0 1433700 -388.8495 -388.8495 8.4532714e-07 1.9336792e-07 7.9818696e-07 1.5444265e-06 -388.8495 0 1433800 -388.8495 -388.8495 2.9353166e-09 4.44707e-09 -1.0848488e-07 1.1284376e-07 -388.8495 0 1433837 -388.8495 -388.8495 6.8472221e-09 -3.5902551e-09 -7.3810833e-09 3.1513005e-08 -388.8495 0 Loop time of 0.561104 on 1 procs for 662 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.844767104 -388.849504309 -388.849504309 Force two-norm initial, final = 0.699755 3.97103e-11 Force max component initial, final = 0.608587 3.80562e-11 Final line search alpha, max atom move = 1 3.80562e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45783 | 0.45783 | 0.45783 | 0.0 | 81.59 Neigh | 0.028907 | 0.028907 | 0.028907 | 0.0 | 5.15 Comm | 0.019262 | 0.019262 | 0.019262 | 0.0 | 3.43 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.11 Other | | 0.05432 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433837 -388.91429 -388.91429 -276.48272 -179.34801 -23.28185 -626.81832 -388.91429 0 1433900 -388.92067 -388.92067 -2.3443242 15.403316 -21.877601 -0.55868722 -388.92067 0 1434000 -388.92073 -388.92073 0.72330587 -1.0542247 0.32262159 2.9015207 -388.92073 0 1434100 -388.92074 -388.92074 2.0366015 0.62208687 1.5414285 3.9462892 -388.92074 0 1434200 -388.92074 -388.92074 -5.7841827 -5.9920834 -5.8020777 -5.558387 -388.92074 0 1434300 -388.92074 -388.92074 0.044057249 0.55202241 -0.26194269 -0.15790797 -388.92074 0 1434400 -388.92074 -388.92074 -0.0867903 -0.10551291 -0.076747441 -0.078110546 -388.92074 0 1434483 -388.92074 -388.92074 -0.021643071 -0.018415534 -0.028428744 -0.018084936 -388.92074 0 Loop time of 0.506681 on 1 procs for 646 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 = -388.914287678 -388.920740705 -388.920740705 Force two-norm initial, final = 0.813347 5.64781e-05 Force max component initial, final = 0.756476 3.42805e-05 Final line search alpha, max atom move = 1 3.42805e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41737 | 0.41737 | 0.41737 | 0.0 | 82.37 Neigh | 0.023921 | 0.023921 | 0.023921 | 0.0 | 4.72 Comm | 0.017235 | 0.017235 | 0.017235 | 0.0 | 3.40 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.11 Other | | 0.04747 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434483 -389.00173 -389.00173 -249.91157 -68.583308 -15.68757 -665.46383 -389.00173 0 1434500 -389.00746 -389.00746 -35.7976 13.02938 -132.24606 11.823883 -389.00746 0 1434600 -389.00852 -389.00852 18.163276 13.679332 19.392911 21.417587 -389.00852 0 1434700 -389.00852 -389.00852 -1.1858401 -1.7400273 -0.38888186 -1.4286111 -389.00852 0 1434800 -389.00852 -389.00852 0.081879201 0.36528655 -0.28864821 0.16899927 -389.00852 0 1434900 -389.00852 -389.00852 -0.080307652 0.047932403 -0.4826197 0.19376434 -389.00852 0 1434994 -389.00852 -389.00852 -0.0027941746 -0.0065350365 0.0027083984 -0.0045558858 -389.00852 0 Loop time of 0.418424 on 1 procs for 511 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 = -389.001725259 -389.0085221 -389.0085221 Force two-norm initial, final = 0.839072 1.03285e-05 Force max component initial, final = 0.802617 7.87718e-06 Final line search alpha, max atom move = 1 7.87718e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33891 | 0.33891 | 0.33891 | 0.0 | 81.00 Neigh | 0.025706 | 0.025706 | 0.025706 | 0.0 | 6.14 Comm | 0.014425 | 0.014425 | 0.014425 | 0.0 | 3.45 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.12 Other | | 0.0388 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434994 -389.09904 -389.09904 -182.80717 34.790386 23.400589 -606.61248 -389.09904 0 1435000 -389.1028 -389.1028 -97.903641 -102.91581 -101.02256 -89.772557 -389.1028 0 1435100 -389.10444 -389.10444 -1.0046342 -0.22058777 -1.3923958 -1.400919 -389.10444 0 1435200 -389.10444 -389.10444 -1.8090273 -1.7318242 -1.8620602 -1.8331975 -389.10444 0 1435300 -389.10444 -389.10444 -0.49348887 -0.77459843 -0.45896717 -0.246901 -389.10444 0 1435400 -389.10444 -389.10444 -0.002644862 0.035133923 0.00080600414 -0.043874513 -389.10444 0 1435500 -389.10444 -389.10444 8.3402325e-07 -9.0086123e-07 -2.1510946e-05 2.4913877e-05 -389.10444 0 1435600 -389.10444 -389.10444 2.9573627e-07 -1.1511459e-07 -4.1267618e-07 1.4149996e-06 -389.10444 0 1435700 -389.10444 -389.10444 2.1352507e-08 1.6275301e-08 3.1602242e-08 1.6179978e-08 -389.10444 0 1435800 -389.10444 -389.10444 2.0227689e-09 5.2848684e-09 -2.3583581e-09 3.1417963e-09 -389.10444 0 1435900 -389.10444 -389.10444 9.0163732e-10 -8.9300492e-11 -8.7558946e-10 3.6698019e-09 -389.10444 0 1435934 -389.10444 -389.10444 -8.0968111e-10 -1.0160028e-09 -9.5505659e-10 -4.5798394e-10 -389.10444 0 Loop time of 0.730418 on 1 procs for 940 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.099035935 -389.104440441 -389.104440441 Force two-norm initial, final = 0.766433 1.94608e-12 Force max component initial, final = 0.731281 1.22415e-12 Final line search alpha, max atom move = 1 1.22415e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59883 | 0.59883 | 0.59883 | 0.0 | 81.98 Neigh | 0.033423 | 0.033423 | 0.033423 | 0.0 | 4.58 Comm | 0.024108 | 0.024108 | 0.024108 | 0.0 | 3.30 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.03 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.12 Other | | 0.07301 | | | 10.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435934 -389.19357 -389.19357 -153.50176 61.933114 23.067537 -545.50594 -389.19357 0 1436000 -389.19771 -389.19771 3.3560062 37.230948 3.7173344 -30.880264 -389.19771 0 1436100 -389.19775 -389.19775 0.99344902 0.94058501 0.75020211 1.2895599 -389.19775 0 1436200 -389.19775 -389.19775 0.97320341 0.42274836 1.4865378 1.0103241 -389.19775 0 1436300 -389.19775 -389.19775 -0.11644215 -0.20422796 -1.7767727 1.6316743 -389.19775 0 1436400 -389.19775 -389.19775 -0.18173492 -0.12306886 -0.22280594 -0.19932996 -389.19775 0 1436500 -389.19775 -389.19775 -0.028069314 0.051466393 -0.22142541 0.085751072 -389.19775 0 1436600 -389.19775 -389.19775 -0.014952114 -0.11611187 0.051667944 0.019587584 -389.19775 0 1436700 -389.19775 -389.19775 -0.0024886183 -0.0022190575 -0.002406782 -0.0028400153 -389.19775 0 1436735 -389.19775 -389.19775 -6.0577373e-05 -0.0001055521 -9.1309575e-05 1.5129555e-05 -389.19775 0 Loop time of 0.725167 on 1 procs for 801 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.193567661 -389.197753536 -389.197753536 Force two-norm initial, final = 0.692326 4.20449e-07 Force max component initial, final = 0.657422 1.27143e-07 Final line search alpha, max atom move = 1 1.27143e-07 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5951 | 0.5951 | 0.5951 | 0.0 | 82.06 Neigh | 0.030862 | 0.030862 | 0.030862 | 0.0 | 4.26 Comm | 0.023785 | 0.023785 | 0.023785 | 0.0 | 3.28 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.12 Other | | 0.07437 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436735 -389.27745 -389.27745 -170.57146 21.418203 -9.1925599 -523.94003 -389.27745 0 1436800 -389.28099 -389.28099 -1.59836 -2.4147382 -4.0339949 1.6536531 -389.28099 0 1436900 -389.28106 -389.28106 0.43317709 1.3841388 -2.0363754 1.9517679 -389.28106 0 1437000 -389.28106 -389.28106 -0.10503207 -0.17964197 -1.364543 1.2290888 -389.28106 0 1437100 -389.28106 -389.28106 -0.82126411 -2.2444072 -1.0624013 0.84301614 -389.28106 0 1437200 -389.28106 -389.28106 0.0342138 0.031968168 0.034023214 0.036650016 -389.28106 0 1437296 -389.28106 -389.28106 0.00020380614 -0.00093394357 0.0030932217 -0.0015478597 -389.28106 0 Loop time of 0.457591 on 1 procs for 561 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 = -389.277446908 -389.281058069 -389.281058069 Force two-norm initial, final = 0.657552 4.65396e-06 Force max component initial, final = 0.631292 3.72575e-06 Final line search alpha, max atom move = 1 3.72575e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36511 | 0.36511 | 0.36511 | 0.0 | 79.79 Neigh | 0.033724 | 0.033724 | 0.033724 | 0.0 | 7.37 Comm | 0.015407 | 0.015407 | 0.015407 | 0.0 | 3.37 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.11 Other | | 0.04274 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437296 -389.34679 -389.34679 -193.53802 -36.934245 -40.613507 -503.06631 -389.34679 0 1437300 -389.34818 -389.34818 -185.3469 -448.22476 -395.41162 287.59569 -389.34818 0 1437400 -389.34987 -389.34987 -0.06989974 -0.9175528 0.68243969 0.025413889 -389.34987 0 1437500 -389.34989 -389.34989 -0.061826701 -1.0527956 1.2869664 -0.41965083 -389.34989 0 1437574 -389.34989 -389.34989 0.00028881861 -0.013899193 0.0091626519 0.0056029972 -389.34989 0 Loop time of 0.253168 on 1 procs for 278 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 = -389.346788314 -389.349891541 -389.349891541 Force two-norm initial, final = 0.630016 2.49213e-05 Force max component initial, final = 0.605996 1.67348e-05 Final line search alpha, max atom move = 1 1.67348e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17989 | 0.17989 | 0.17989 | 0.0 | 71.05 Neigh | 0.042504 | 0.042504 | 0.042504 | 0.0 | 16.79 Comm | 0.009388 | 0.009388 | 0.009388 | 0.0 | 3.71 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.10 Other | | 0.02108 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1437574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437574 -389.39856 -389.39856 -201.75555 -91.964931 -67.683559 -445.61816 -389.39856 0 1437600 -389.40056 -389.40056 -54.459244 -48.616518 -63.837801 -50.923414 -389.40056 0 1437700 -389.40085 -389.40085 0.66701671 2.9052588 -1.9037731 0.9995645 -389.40085 0 1437800 -389.40085 -389.40085 1.3661739 1.5813963 2.1385116 0.37861376 -389.40085 0 1437900 -389.40085 -389.40085 1.0347961 0.84482192 1.349208 0.91035828 -389.40085 0 1438000 -389.40085 -389.40085 0.0030864572 0.0077218272 -0.015084416 0.01662196 -389.40085 0 1438100 -389.40085 -389.40085 2.1754353e-05 5.1708807e-05 0.00013869317 -0.00012513892 -389.40085 0 1438200 -389.40085 -389.40085 -2.6436299e-05 -1.8886048e-05 -2.7166965e-05 -3.3255883e-05 -389.40085 0 1438300 -389.40085 -389.40085 -1.6823035e-07 -1.4680916e-07 -1.8033408e-07 -1.775478e-07 -389.40085 0 1438400 -389.40085 -389.40085 6.9274058e-08 1.1001557e-07 3.4446453e-08 6.3360146e-08 -389.40085 0 1438463 -389.40085 -389.40085 -8.9260446e-10 2.2373922e-09 -1.047849e-09 -3.8673566e-09 -389.40085 0 Loop time of 0.688139 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.398558462 -389.400854 -389.400854 Force two-norm initial, final = 0.568406 8.45708e-12 Force max component initial, final = 0.536644 4.65839e-12 Final line search alpha, max atom move = 1 4.65839e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57272 | 0.57272 | 0.57272 | 0.0 | 83.23 Neigh | 0.025485 | 0.025485 | 0.025485 | 0.0 | 3.70 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 3.28 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.06638 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438463 -389.42961 -389.42961 -177.51893 -132.88996 -86.944174 -312.72264 -389.42961 0 1438500 -389.43058 -389.43058 3.2898342 5.6069058 7.0987206 -2.8361238 -389.43058 0 1438600 -389.43065 -389.43065 -0.16980251 -0.28200739 0.73218088 -0.95958102 -389.43065 0 1438700 -389.43065 -389.43065 -0.010743101 0.73870285 0.65111764 -1.4220498 -389.43065 0 1438800 -389.43065 -389.43065 0.44123972 0.78065422 0.26288309 0.28018186 -389.43065 0 1438900 -389.43065 -389.43065 -0.25287086 -0.28967175 -0.20980838 -0.25913244 -389.43065 0 1439000 -389.43065 -389.43065 -0.00025437955 0.0004130836 0.00033668732 -0.0015129096 -389.43065 0 1439100 -389.43065 -389.43065 -4.1871164e-05 -4.9491165e-05 -3.9467713e-05 -3.6654615e-05 -389.43065 0 1439200 -389.43065 -389.43065 7.7893314e-09 6.1217085e-07 -7.5768261e-07 1.6887975e-07 -389.43065 0 1439300 -389.43065 -389.43065 -1.7417534e-09 4.6333443e-09 3.4955833e-09 -1.3354188e-08 -389.43065 0 1439369 -389.43065 -389.43065 -2.7733612e-09 -1.9591926e-09 -2.2494165e-10 -6.1359495e-09 -389.43065 0 Loop time of 0.695976 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.429607126 -389.43065311 -389.43065311 Force two-norm initial, final = 0.429992 8.12981e-12 Force max component initial, final = 0.376491 7.38771e-12 Final line search alpha, max atom move = 1 7.38771e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58033 | 0.58033 | 0.58033 | 0.0 | 83.38 Neigh | 0.025208 | 0.025208 | 0.025208 | 0.0 | 3.62 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 3.24 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.12 Other | | 0.06691 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439369 -389.43652 -389.43652 -96.783096 -144.08435 -78.080963 -68.183973 -389.43652 0 1439400 -389.43654 -389.43654 -2.5307331 -0.36765453 -7.5057346 0.28118988 -389.43654 0 1439500 -389.43655 -389.43655 2.6013754 2.4459697 1.9834897 3.3746667 -389.43655 0 1439600 -389.43655 -389.43655 -0.22220531 -0.7905795 -0.11022757 0.23419113 -389.43655 0 1439700 -389.43655 -389.43655 -0.033135878 -0.00669376 -0.32823247 0.2355186 -389.43655 0 1439800 -389.43655 -389.43655 0.00091187049 0.024028412 -0.004323361 -0.01696944 -389.43655 0 1439900 -389.43655 -389.43655 -2.6738589e-05 -7.3055075e-05 -2.9270191e-05 2.2109499e-05 -389.43655 0 1440000 -389.43655 -389.43655 -1.7827978e-06 -1.6844954e-06 -1.9852169e-06 -1.6786813e-06 -389.43655 0 1440020 -389.43655 -389.43655 -1.3274295e-08 3.7229956e-09 -1.706171e-08 -2.648417e-08 -389.43655 0 Loop time of 0.486505 on 1 procs for 651 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 = -389.436519663 -389.436550605 -389.436550605 Force two-norm initial, final = 0.213778 5.21846e-11 Force max component initial, final = 0.173421 3.18725e-11 Final line search alpha, max atom move = 1 3.18725e-11 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41536 | 0.41536 | 0.41536 | 0.0 | 85.38 Neigh | 0.0073125 | 0.0073125 | 0.0073125 | 0.0 | 1.50 Comm | 0.015399 | 0.015399 | 0.015399 | 0.0 | 3.17 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.03 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.11 Other | | 0.04773 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440020 -389.41824 -389.41824 -8.265616 -121.9242 -43.309303 140.43666 -389.41824 0 1440100 -389.41862 -389.41862 -4.6094792 -6.4594316 -2.06819 -5.3008158 -389.41862 0 1440200 -389.41862 -389.41862 -0.61446554 -0.83548291 0.023792013 -1.0317057 -389.41862 0 1440300 -389.41862 -389.41862 -0.12530371 -0.14246221 0.01615396 -0.24960288 -389.41862 0 1440400 -389.41862 -389.41862 -0.044410133 0.0073378453 -0.11576976 -0.024798487 -389.41862 0 1440500 -389.41862 -389.41862 -7.2075206e-05 -7.5140946e-05 -7.3382024e-05 -6.7702647e-05 -389.41862 0 1440600 -389.41862 -389.41862 -2.0034537e-07 -9.9007278e-07 1.1004997e-06 -7.11463e-07 -389.41862 0 1440687 -389.41862 -389.41862 -1.6885083e-08 -1.5969608e-08 -2.032884e-08 -1.4356803e-08 -389.41862 0 Loop time of 0.533535 on 1 procs for 667 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.418240199 -389.418623068 -389.418623068 Force two-norm initial, final = 0.238858 3.84234e-11 Force max component initial, final = 0.16901 2.44656e-11 Final line search alpha, max atom move = 1 2.44656e-11 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45407 | 0.45407 | 0.45407 | 0.0 | 85.11 Neigh | 0.0076797 | 0.0076797 | 0.0076797 | 0.0 | 1.44 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 3.17 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.12 Other | | 0.05416 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440687 -389.38013 -389.38013 81.290977 -51.171649 5.8472958 289.19728 -389.38013 0 1440700 -389.38123 -389.38123 -17.889052 67.645023 -71.092935 -50.219244 -389.38123 0 1440800 -389.3814 -389.3814 1.9876385 4.7532743 -1.0509034 2.2605445 -389.3814 0 1440900 -389.3814 -389.3814 -0.018099421 0.043316558 0.027851834 -0.12546666 -389.3814 0 1441000 -389.3814 -389.3814 -0.00037752522 -0.0048433085 0.006963333 -0.0032526002 -389.3814 0 1441073 -389.3814 -389.3814 -1.03017e-06 0.00080813783 -0.00068058555 -0.00013064278 -389.3814 0 Loop time of 0.324565 on 1 procs for 386 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.380131928 -389.381403681 -389.381403681 Force two-norm initial, final = 0.373712 1.28814e-06 Force max component initial, final = 0.348035 9.72823e-07 Final line search alpha, max atom move = 1 9.72823e-07 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26586 | 0.26586 | 0.26586 | 0.0 | 81.91 Neigh | 0.015597 | 0.015597 | 0.015597 | 0.0 | 4.81 Comm | 0.010607 | 0.010607 | 0.010607 | 0.0 | 3.27 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.12 Other | | 0.03205 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1441073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441073 -389.32876 -389.32876 114.86162 -6.7244598 21.509365 329.79994 -389.32876 0 1441100 -389.33044 -389.33044 6.0715824 -15.715526 11.054872 22.875401 -389.33044 0 1441200 -389.33053 -389.33053 0.57907988 0.60670769 0.59212512 0.53840684 -389.33053 0 1441300 -389.33053 -389.33053 0.54618453 0.55730538 0.73264815 0.34860007 -389.33053 0 1441400 -389.33053 -389.33053 -0.051508685 -0.1481815 0.091110301 -0.097454855 -389.33053 0 1441500 -389.33053 -389.33053 0.033907571 0.04389828 0.02885108 0.028973352 -389.33053 0 1441600 -389.33053 -389.33053 3.0190904e-05 0.00018932193 0.00023748431 -0.00033623353 -389.33053 0 1441700 -389.33053 -389.33053 2.2191622e-07 1.1807793e-06 1.1726472e-06 -1.6876779e-06 -389.33053 0 1441800 -389.33053 -389.33053 -1.6921165e-07 -2.128292e-07 -1.8218652e-07 -1.1261924e-07 -389.33053 0 1441900 -389.33053 -389.33053 -2.2639196e-09 -9.8223812e-09 -9.0117706e-10 3.9317995e-09 -389.33053 0 1442000 -389.33053 -389.33053 4.1415058e-10 6.0487073e-10 1.8175261e-10 4.558284e-10 -389.33053 0 1442020 -389.33053 -389.33053 -2.5142975e-09 -2.2007493e-09 -2.0390533e-09 -3.30309e-09 -389.33053 0 Loop time of 0.780221 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 = -389.328758594 -389.330531443 -389.330531443 Force two-norm initial, final = 0.425481 5.49712e-12 Force max component initial, final = 0.39694 3.97488e-12 Final line search alpha, max atom move = 1 3.97488e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65136 | 0.65136 | 0.65136 | 0.0 | 83.48 Neigh | 0.026284 | 0.026284 | 0.026284 | 0.0 | 3.37 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 3.17 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.03 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.12 Other | | 0.07672 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1442020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442020 -389.2688 -389.2688 98.905762 -21.003827 6.7812077 310.93991 -389.2688 0 1442100 -389.27065 -389.27065 -2.8176708 -2.7499155 -3.2510153 -2.4520815 -389.27065 0 1442200 -389.27066 -389.27066 -1.7223719 -1.2763532 -1.3373643 -2.5533982 -389.27066 0 1442300 -389.27066 -389.27066 -0.3646313 -0.52858622 0.068815364 -0.63412304 -389.27066 0 1442400 -389.27066 -389.27066 0.060573367 -0.40867859 0.21143081 0.37896788 -389.27066 0 1442500 -389.27066 -389.27066 0.02829584 0.075752043 -0.023354605 0.032490084 -389.27066 0 1442600 -389.27066 -389.27066 0.00085139221 0.00074221582 0.000958694 0.00085326679 -389.27066 0 1442700 -389.27066 -389.27066 5.9984749e-06 -3.118197e-05 5.2339158e-05 -3.1617635e-06 -389.27066 0 1442739 -389.27066 -389.27066 -2.687615e-07 -6.9543306e-07 -9.1315563e-08 -1.9535872e-08 -389.27066 0 Loop time of 0.57054 on 1 procs for 719 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 = -389.268804798 -389.270659192 -389.270659192 Force two-norm initial, final = 0.407874 1.63951e-08 Force max component initial, final = 0.374292 5.03856e-09 Final line search alpha, max atom move = 1 5.03856e-09 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47882 | 0.47882 | 0.47882 | 0.0 | 83.92 Neigh | 0.017837 | 0.017837 | 0.017837 | 0.0 | 3.13 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 3.17 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.02 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.12 Other | | 0.05499 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442739 -389.32695 -389.32695 -113.56846 -4.6550686 -39.923805 -296.12651 -389.32695 0 1442800 -389.3284 -389.3284 -2.4963846 -6.340391 -14.016843 12.86808 -389.3284 0 1442900 -389.32843 -389.32843 -0.1672406 -3.8190397 -0.86582311 4.183141 -389.32843 0 1443000 -389.32844 -389.32844 0.4481368 0.58452948 0.71343971 0.046441208 -389.32844 0 1443100 -389.32844 -389.32844 0.043632686 0.047198235 0.068430871 0.015268953 -389.32844 0 1443200 -389.32844 -389.32844 0.0066991612 0.014918863 0.013415267 -0.0082366462 -389.32844 0 1443300 -389.32844 -389.32844 0.076755752 0.10652875 0.055792063 0.067946445 -389.32844 0 1443400 -389.32844 -389.32844 0.00069127813 0.0010062011 0.0035187665 -0.0024511332 -389.32844 0 1443500 -389.32844 -389.32844 0.0009521291 -0.0036521138 0.010303106 -0.0037946052 -389.32844 0 1443600 -389.32844 -389.32844 8.4245839e-06 6.183237e-06 1.0866905e-05 8.2236101e-06 -389.32844 0 1443700 -389.32844 -389.32844 3.2447971e-08 5.0178354e-08 2.729568e-08 1.9869878e-08 -389.32844 0 1443716 -389.32844 -389.32844 7.0154384e-09 6.6423289e-09 6.6054034e-09 7.7985828e-09 -389.32844 0 Loop time of 0.796162 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326950212 -389.328435893 -389.328435893 Force two-norm initial, final = 0.38438 1.56708e-11 Force max component initial, final = 0.356502 9.38972e-12 Final line search alpha, max atom move = 1 9.38972e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64796 | 0.64796 | 0.64796 | 0.0 | 81.38 Neigh | 0.046909 | 0.046909 | 0.046909 | 0.0 | 5.89 Comm | 0.025956 | 0.025956 | 0.025956 | 0.0 | 3.26 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.11 Other | | 0.07429 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1443716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443716 -389.26768 -389.26768 102.00813 -24.913419 31.75817 299.17965 -389.26768 0 1443800 -389.26924 -389.26924 3.4443802 -1.7554216 11.656225 0.43233663 -389.26924 0 1443900 -389.26924 -389.26924 0.31881578 0.3615654 0.62851703 -0.033635094 -389.26924 0 1444000 -389.26924 -389.26924 0.93056879 1.2374493 0.68619628 0.8680608 -389.26924 0 1444100 -389.26924 -389.26924 -0.0064818574 -0.0083936384 -0.0068754785 -0.0041764554 -389.26924 0 1444200 -389.26924 -389.26924 0.00010982058 3.4773567e-05 1.3888051e-05 0.00028080013 -389.26924 0 1444300 -389.26924 -389.26924 -1.9103051e-05 -1.7254859e-05 -2.0207331e-05 -1.9846964e-05 -389.26924 0 1444400 -389.26924 -389.26924 -3.8648846e-07 -5.4199183e-07 -2.7126794e-07 -3.462056e-07 -389.26924 0 1444500 -389.26924 -389.26924 -3.2337027e-09 -6.9701428e-09 -5.6523048e-09 2.9213394e-09 -389.26924 0 1444560 -389.26924 -389.26924 -2.4933978e-09 1.5481981e-10 -9.9961702e-09 2.3611569e-09 -389.26924 0 Loop time of 0.659837 on 1 procs for 844 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 = -389.267683831 -389.269244433 -389.269244433 Force two-norm initial, final = 0.391318 1.25109e-11 Force max component initial, final = 0.360129 1.20347e-11 Final line search alpha, max atom move = 1 1.20347e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55724 | 0.55724 | 0.55724 | 0.0 | 84.45 Neigh | 0.017061 | 0.017061 | 0.017061 | 0.0 | 2.59 Comm | 0.020799 | 0.020799 | 0.020799 | 0.0 | 3.15 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.12 Other | | 0.06379 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444560 -389.21053 -389.21053 147.45411 74.932493 13.796092 353.63375 -389.21053 0 1444600 -389.21214 -389.21214 0.51246714 -6.7424478 -16.162381 24.442231 -389.21214 0 1444700 -389.2122 -389.2122 1.3489089 3.7459937 -0.3412944 0.64202733 -389.2122 0 1444800 -389.21221 -389.21221 0.34964691 0.15256918 0.63358752 0.26278404 -389.21221 0 1444900 -389.21221 -389.21221 -0.58695376 -0.39243985 -0.52667134 -0.84175009 -389.21221 0 1445000 -389.21221 -389.21221 0.0047086151 -0.004284298 0.008121926 0.010288217 -389.21221 0 1445100 -389.21221 -389.21221 2.7546922e-06 6.5767126e-06 5.6963004e-05 -5.527564e-05 -389.21221 0 1445129 -389.21221 -389.21221 -4.6558316e-05 -4.0827761e-05 -5.1282886e-05 -4.7564303e-05 -389.21221 0 Loop time of 0.477073 on 1 procs for 569 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.210526425 -389.212206315 -389.212206315 Force two-norm initial, final = 0.457763 9.76228e-08 Force max component initial, final = 0.425727 6.17598e-08 Final line search alpha, max atom move = 1 6.17598e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38323 | 0.38323 | 0.38323 | 0.0 | 80.33 Neigh | 0.032792 | 0.032792 | 0.032792 | 0.0 | 6.87 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 3.35 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.11 Other | | 0.04442 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445129 -389.16135 -389.16135 162.41541 125.99673 -1.097863 362.34736 -389.16135 0 1445200 -389.16263 -389.16263 -0.43070375 -2.4002961 0.72674917 0.38143571 -389.16263 0 1445300 -389.16265 -389.16265 -0.97317096 -0.98586802 -0.93826886 -0.995376 -389.16265 0 1445400 -389.16265 -389.16265 -0.44043702 -0.34843346 -0.38879298 -0.58408462 -389.16265 0 1445500 -389.16265 -389.16265 -0.00055437819 -0.042311637 0.071417483 -0.030768981 -389.16265 0 1445600 -389.16265 -389.16265 -0.0011171569 -0.0011133087 -0.00069465422 -0.0015435079 -389.16265 0 1445700 -389.16265 -389.16265 -4.2444351e-07 -5.2053158e-06 5.739234e-07 3.3580619e-06 -389.16265 0 1445800 -389.16265 -389.16265 -1.4442397e-09 3.9274225e-09 -1.0645409e-08 2.3852672e-09 -389.16265 0 1445900 -389.16265 -389.16265 1.2012896e-08 1.7300516e-08 9.3557676e-09 9.382403e-09 -389.16265 0 1446000 -389.16265 -389.16265 7.4755623e-09 -4.7011206e-09 1.843647e-08 8.6913377e-09 -389.16265 0 1446100 -389.16265 -389.16265 -4.2298198e-09 -9.8305024e-09 -4.1679339e-09 1.3089769e-09 -389.16265 0 1446136 -389.16265 -389.16265 -5.6679855e-09 -3.5184767e-09 -5.7650086e-09 -7.7204712e-09 -389.16265 0 Loop time of 0.773873 on 1 procs for 1007 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 = -389.161347651 -389.162650146 -389.162650146 Force two-norm initial, final = 0.47507 1.24508e-11 Force max component initial, final = 0.4363 9.29531e-12 Final line search alpha, max atom move = 1 9.29531e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65647 | 0.65647 | 0.65647 | 0.0 | 84.83 Neigh | 0.017265 | 0.017265 | 0.017265 | 0.0 | 2.23 Comm | 0.024266 | 0.024266 | 0.024266 | 0.0 | 3.14 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.11 Other | | 0.07481 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446136 -389.12272 -389.12272 153.06401 119.27416 2.8381662 337.0797 -389.12272 0 1446200 -389.12353 -389.12353 -5.9493403 -3.1638793 -8.6629314 -6.0212103 -389.12353 0 1446300 -389.12356 -389.12356 -0.89273671 1.0629892 -1.1492268 -2.5919724 -389.12356 0 1446400 -389.12356 -389.12356 -0.3804908 -0.24610234 -0.65424131 -0.24112875 -389.12356 0 1446500 -389.12356 -389.12356 -0.084258503 -0.1078294 -0.06035243 -0.084593682 -389.12356 0 1446600 -389.12356 -389.12356 0.0025362027 -0.0047418317 0.0036596272 0.0086908126 -389.12356 0 1446656 -389.12356 -389.12356 5.5165022e-05 5.1658664e-05 6.0217752e-05 5.3618649e-05 -389.12356 0 Loop time of 0.423329 on 1 procs for 520 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 = -389.122716187 -389.123555613 -389.123555613 Force two-norm initial, final = 0.437198 1.31989e-07 Force max component initial, final = 0.405964 7.25536e-08 Final line search alpha, max atom move = 1 7.25536e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34468 | 0.34468 | 0.34468 | 0.0 | 81.42 Neigh | 0.024873 | 0.024873 | 0.024873 | 0.0 | 5.88 Comm | 0.013859 | 0.013859 | 0.013859 | 0.0 | 3.27 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.03934 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446656 -389.09615 -389.09615 155.51941 121.33823 17.497532 327.72247 -389.09615 0 1446700 -389.09672 -389.09672 -2.1752524 11.271559 5.7596854 -23.557001 -389.09672 0 1446800 -389.09678 -389.09678 0.079931208 -1.8393301 0.284965 1.7941588 -389.09678 0 1446900 -389.09678 -389.09678 -0.10296151 -0.32689998 -0.12669333 0.14470878 -389.09678 0 1447000 -389.09678 -389.09678 -0.057961446 -0.10368806 -0.10436176 0.034165479 -389.09678 0 1447100 -389.09678 -389.09678 -0.0020037899 -0.0014312216 0.0021324186 -0.0067125666 -389.09678 0 1447200 -389.09678 -389.09678 -0.00017921678 -0.00017298436 -0.00017652937 -0.00018813661 -389.09678 0 1447300 -389.09678 -389.09678 -4.2396189e-07 -3.6185755e-07 -1.3241147e-06 4.1408661e-07 -389.09678 0 1447397 -389.09678 -389.09678 -1.5074071e-07 1.0027105e-06 -5.9822962e-07 -8.5670297e-07 -389.09678 0 Loop time of 0.590052 on 1 procs for 741 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 = -389.096154285 -389.096778328 -389.096778328 Force two-norm initial, final = 0.425042 1.86197e-09 Force max component initial, final = 0.394777 1.20802e-09 Final line search alpha, max atom move = 1 1.20802e-09 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48948 | 0.48948 | 0.48948 | 0.0 | 82.96 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 4.16 Comm | 0.018915 | 0.018915 | 0.018915 | 0.0 | 3.21 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.02 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.13 Other | | 0.05624 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447397 -389.07998 -389.07998 157.35787 104.1696 27.352987 340.55102 -389.07998 0 1447400 -389.08006 -389.08006 63.320961 54.35715 59.233561 76.372171 -389.08006 0 1447500 -389.08058 -389.08058 0.46616283 0.31676074 1.2144159 -0.13268814 -389.08058 0 1447600 -389.08058 -389.08058 -0.080426672 -0.080542011 0.085203851 -0.24594186 -389.08058 0 1447700 -389.08058 -389.08058 -0.13359414 -0.1361268 -0.14006326 -0.12459237 -389.08058 0 1447800 -389.08058 -389.08058 -0.0007145676 -0.0012321941 0.0015728513 -0.00248436 -389.08058 0 1447818 -389.08058 -389.08058 -0.00050901956 -3.2302523e-05 0.0074801211 -0.0089748773 -389.08058 0 Loop time of 0.338626 on 1 procs for 421 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.079981923 -389.080579395 -389.080579395 Force two-norm initial, final = 0.432764 2.57612e-05 Force max component initial, final = 0.410314 1.08122e-05 Final line search alpha, max atom move = 1 1.08122e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27442 | 0.27442 | 0.27442 | 0.0 | 81.04 Neigh | 0.020405 | 0.020405 | 0.020405 | 0.0 | 6.03 Comm | 0.011314 | 0.011314 | 0.011314 | 0.0 | 3.34 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.03 Modify | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.11 Other | | 0.03203 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447818 -389.07325 -389.07325 148.53046 55.910081 33.326709 356.3546 -389.07325 0 1447900 -389.07388 -389.07388 1.4158951 -6.5847184 0.90746279 9.924941 -389.07388 0 1448000 -389.07388 -389.07388 0.20108078 0.50999935 0.64283786 -0.54959487 -389.07388 0 1448100 -389.07388 -389.07388 0.095568563 0.16225534 -0.12589167 0.25034202 -389.07388 0 1448200 -389.07388 -389.07388 -0.0052517824 0.011058481 0.030972221 -0.05778605 -389.07388 0 1448300 -389.07388 -389.07388 -6.4810907e-05 -0.00034019032 -2.6353444e-05 0.00017211105 -389.07388 0 1448338 -389.07388 -389.07388 2.48563e-05 -0.000384886 0.00010445125 0.00035500366 -389.07388 0 Loop time of 0.401309 on 1 procs for 520 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.073251709 -389.073880268 -389.073880268 Force two-norm initial, final = 0.43866 6.56577e-07 Force max component initial, final = 0.429443 4.63931e-07 Final line search alpha, max atom move = 1 4.63931e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33154 | 0.33154 | 0.33154 | 0.0 | 82.61 Neigh | 0.019415 | 0.019415 | 0.019415 | 0.0 | 4.84 Comm | 0.013433 | 0.013433 | 0.013433 | 0.0 | 3.35 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.03 Modify | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.11 Other | | 0.03638 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448338 -389.07699 -389.07699 134.50693 20.936839 44.641233 337.94272 -389.07699 0 1448400 -389.07754 -389.07754 1.019471 2.6377309 4.9515403 -4.5308583 -389.07754 0 1448500 -389.07755 -389.07755 2.3357094 0.6598931 -0.078563827 6.425799 -389.07755 0 1448600 -389.07756 -389.07756 0.78956467 0.81154188 1.0677092 0.48944292 -389.07756 0 1448700 -389.07756 -389.07756 -0.15387834 0.038045286 1.1529626 -1.6526429 -389.07756 0 1448800 -389.07756 -389.07756 -0.00021067316 0.05900787 0.040823504 -0.10046339 -389.07756 0 1448900 -389.07756 -389.07756 -0.0016658068 0.01188217 0.011822597 -0.028702188 -389.07756 0 1449000 -389.07756 -389.07756 -0.00018611826 0.0052324389 0.017292054 -0.023082847 -389.07756 0 1449100 -389.07756 -389.07756 2.9822849e-06 -0.00018102227 -0.00016736552 0.00035733464 -389.07756 0 1449200 -389.07756 -389.07756 9.4315528e-07 8.9689647e-07 9.0147472e-07 1.0310947e-06 -389.07756 0 1449300 -389.07756 -389.07756 -2.2983702e-09 -3.7084701e-10 -1.951739e-09 -4.5725248e-09 -389.07756 0 1449303 -389.07756 -389.07756 1.301849e-09 -8.4939921e-10 1.9011808e-09 2.8537655e-09 -389.07756 0 Loop time of 0.795293 on 1 procs for 965 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.076991804 -389.077557133 -389.077557133 Force two-norm initial, final = 0.413397 6.98005e-12 Force max component initial, final = 0.407335 3.43916e-12 Final line search alpha, max atom move = 1 3.43916e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66564 | 0.66564 | 0.66564 | 0.0 | 83.70 Neigh | 0.025671 | 0.025671 | 0.025671 | 0.0 | 3.23 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 3.30 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.11 Other | | 0.07663 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 52 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449303 -389.0927 -389.0927 99.258992 -27.85684 63.059196 262.57462 -389.0927 0 1449400 -389.09303 -389.09303 2.8030395 3.6559322 -0.31517335 5.0683595 -389.09303 0 1449500 -389.09303 -389.09303 1.1201412 0.66983329 2.0160921 0.67449805 -389.09303 0 1449600 -389.09303 -389.09303 0.57565981 0.16247853 -0.042178448 1.6066794 -389.09303 0 1449700 -389.09304 -389.09304 -1.952666 -2.4747667 -1.4949654 -1.888266 -389.09304 0 1449800 -389.09304 -389.09304 -0.0091848527 0.047718996 0.00073887786 -0.076012432 -389.09304 0 1449900 -389.09304 -389.09304 -0.00050338951 -0.00048480516 -0.005256528 0.0042311646 -389.09304 0 1450000 -389.09304 -389.09304 -0.0015967497 0.00078927701 6.8703175e-05 -0.0056482292 -389.09304 0 1450017 -389.09304 -389.09304 -0.011280434 -0.010002456 -0.011493529 -0.012345317 -389.09304 0 Loop time of 0.599228 on 1 procs for 714 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.092699623 -389.093035486 -389.093035486 Force two-norm initial, final = 0.32897 2.36623e-05 Force max component initial, final = 0.316551 1.48807e-05 Final line search alpha, max atom move = 1 1.48807e-05 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49867 | 0.49867 | 0.49867 | 0.0 | 83.22 Neigh | 0.022414 | 0.022414 | 0.022414 | 0.0 | 3.74 Comm | 0.019868 | 0.019868 | 0.019868 | 0.0 | 3.32 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.11 Other | | 0.05746 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450017 -389.11746 -389.11746 39.926996 -103.73773 80.932976 142.58574 -389.11746 0 1450100 -389.11771 -389.11771 0.15040877 -0.10107391 0.15270918 0.39959104 -389.11771 0 1450200 -389.11771 -389.11771 0.18188494 0.096883344 0.046239558 0.40253192 -389.11771 0 1450300 -389.11771 -389.11771 0.11070192 0.66111266 0.090522667 -0.41952958 -389.11771 0 1450400 -389.11771 -389.11771 -0.051076693 -0.058840844 -0.04930878 -0.045080455 -389.11771 0 1450500 -389.11771 -389.11771 -0.00048680763 -0.00054623503 -0.00043581985 -0.000478368 -389.11771 0 1450600 -389.11771 -389.11771 -1.3707592e-06 -1.3897965e-06 -1.2377174e-06 -1.4847637e-06 -389.11771 0 1450700 -389.11771 -389.11771 2.3816378e-08 -5.4799751e-08 1.9250378e-07 -6.6254891e-08 -389.11771 0 1450719 -389.11771 -389.11771 -5.4799034e-09 -9.4857108e-09 -1.9657743e-09 -4.9882251e-09 -389.11771 0 Loop time of 0.524719 on 1 procs for 702 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.117459731 -389.117710937 -389.117710937 Force two-norm initial, final = 0.240001 2.76301e-11 Force max component initial, final = 0.17192 1.14404e-11 Final line search alpha, max atom move = 1 1.14404e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44865 | 0.44865 | 0.44865 | 0.0 | 85.50 Neigh | 0.0088415 | 0.0088415 | 0.0088415 | 0.0 | 1.68 Comm | 0.016888 | 0.016888 | 0.016888 | 0.0 | 3.22 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.03 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.11 Other | | 0.04963 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450719 -389.14861 -389.14861 0.70135374 -124.73158 89.292606 37.543038 -389.14861 0 1450800 -389.14905 -389.14905 0.021877991 0.030181919 0.01063266 0.024819395 -389.14905 0 1450900 -389.14905 -389.14905 -0.031387005 -0.043091227 0.013893118 -0.064962906 -389.14905 0 1451000 -389.14905 -389.14905 3.0101613e-05 -0.00086650752 -0.00066317631 0.0016199887 -389.14905 0 1451100 -389.14905 -389.14905 -1.0947776e-06 1.713282e-05 1.2965697e-05 -3.338285e-05 -389.14905 0 1451200 -389.14905 -389.14905 -1.5334139e-06 -1.4316123e-06 -2.3177945e-06 -8.5083501e-07 -389.14905 0 1451268 -389.14905 -389.14905 -5.7654995e-09 -7.9744566e-09 8.8005628e-09 -1.8122605e-08 -389.14905 0 Loop time of 0.426562 on 1 procs for 549 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 = -389.148609548 -389.149051955 -389.149051955 Force two-norm initial, final = 0.205852 2.95291e-11 Force max component initial, final = 0.150399 2.18502e-11 Final line search alpha, max atom move = 1 2.18502e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36487 | 0.36487 | 0.36487 | 0.0 | 85.54 Neigh | 0.0058742 | 0.0058742 | 0.0058742 | 0.0 | 1.38 Comm | 0.013933 | 0.013933 | 0.013933 | 0.0 | 3.27 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.02 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.12 Other | | 0.04129 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451268 -389.18503 -389.18503 -41.71301 -130.35956 81.800135 -76.579603 -389.18503 0 1451300 -389.18591 -389.18591 -2.0833785 0.054824101 5.0973737 -11.402333 -389.18591 0 1451400 -389.18592 -389.18592 0.30877682 0.37082547 0.1507983 0.40470669 -389.18592 0 1451500 -389.18592 -389.18592 0.44372554 0.3870179 0.38279387 0.56136484 -389.18592 0 1451600 -389.18592 -389.18592 0.22503903 0.20103494 0.18579403 0.28828813 -389.18592 0 1451700 -389.18592 -389.18592 0.0048528253 0.0083665168 -0.00096445919 0.0071564184 -389.18592 0 1451800 -389.18592 -389.18592 -3.2148004e-05 0.0001582884 -0.00020084007 -5.3892337e-05 -389.18592 0 1451900 -389.18592 -389.18592 1.1602299e-06 8.3715281e-07 6.7665742e-06 -4.1230372e-06 -389.18592 0 1452000 -389.18592 -389.18592 4.6426538e-08 4.5359395e-07 -7.9296868e-07 4.7865434e-07 -389.18592 0 1452100 -389.18592 -389.18592 -3.4553103e-09 -4.9159351e-09 -3.809542e-09 -1.6404537e-09 -389.18592 0 1452114 -389.18592 -389.18592 7.2262682e-09 2.1726111e-08 4.5508276e-09 -4.5981342e-09 -389.18592 0 Loop time of 0.66002 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.185029429 -389.185917789 -389.185917789 Force two-norm initial, final = 0.231152 2.83082e-11 Force max component initial, final = 0.157181 2.61992e-11 Final line search alpha, max atom move = 1 2.61992e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56471 | 0.56471 | 0.56471 | 0.0 | 85.56 Neigh | 0.0087986 | 0.0087986 | 0.0087986 | 0.0 | 1.33 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 3.24 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.03 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.11 Other | | 0.06419 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452114 -389.22462 -389.22462 -63.683877 -101.13424 54.719426 -144.63681 -389.22462 0 1452200 -389.22568 -389.22568 2.025122 4.5789773 -2.7621924 4.258581 -389.22568 0 1452300 -389.22568 -389.22568 -0.04048297 -0.20317293 0.089091694 -0.0073676756 -389.22568 0 1452400 -389.22568 -389.22568 -0.064777921 -0.098749677 0.04328318 -0.13886727 -389.22568 0 1452500 -389.22568 -389.22568 0.00021767433 -0.00054792287 0.0013723265 -0.00017138066 -389.22568 0 1452600 -389.22568 -389.22568 -9.7585653e-07 0.00048341525 -0.00073389604 0.00024755322 -389.22568 0 1452700 -389.22568 -389.22568 -5.2733228e-07 -2.6912797e-07 -6.3081589e-07 -6.8205297e-07 -389.22568 0 1452800 -389.22568 -389.22568 3.564937e-09 6.7074787e-09 -7.7102464e-10 4.7583571e-09 -389.22568 0 1452900 -389.22568 -389.22568 -1.2201241e-08 -2.3772069e-08 6.3490005e-09 -1.9180656e-08 -389.22568 0 1452922 -389.22568 -389.22568 -2.0867867e-09 -1.7762906e-09 -1.6990794e-09 -2.7849902e-09 -389.22568 0 Loop time of 0.67329 on 1 procs for 808 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 = -389.224620986 -389.225684376 -389.225684376 Force two-norm initial, final = 0.246005 5.86727e-12 Force max component initial, final = 0.174378 3.35785e-12 Final line search alpha, max atom move = 1 3.35785e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56855 | 0.56855 | 0.56855 | 0.0 | 84.44 Neigh | 0.015516 | 0.015516 | 0.015516 | 0.0 | 2.30 Comm | 0.021993 | 0.021993 | 0.021993 | 0.0 | 3.27 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.02 Modify | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.11 Other | | 0.0663 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452922 -389.26354 -389.26354 -77.869381 -70.726233 19.161536 -182.04345 -389.26354 0 1453000 -389.26448 -389.26448 -17.395193 -14.497567 -16.547473 -21.140538 -389.26448 0 1453100 -389.26451 -389.26451 5.2757201 3.4890968 4.5664502 7.7716134 -389.26451 0 1453200 -389.26451 -389.26451 -0.79832381 -0.88029508 -0.86232595 -0.65235038 -389.26451 0 1453300 -389.26451 -389.26451 -0.01965989 0.075835474 -0.050325331 -0.084489812 -389.26451 0 1453400 -389.26451 -389.26451 -0.071457096 -0.081496925 -0.05459559 -0.078278774 -389.26451 0 1453500 -389.26451 -389.26451 -0.00037164549 -0.00032203502 -0.0004000506 -0.00039285084 -389.26451 0 1453600 -389.26451 -389.26451 1.0605441e-06 1.2894927e-06 -1.0085665e-05 1.1977805e-05 -389.26451 0 1453700 -389.26451 -389.26451 -5.506738e-09 3.2748896e-08 -9.2473482e-08 4.3204372e-08 -389.26451 0 1453800 -389.26451 -389.26451 -6.2009556e-09 -7.4687844e-09 -2.0550499e-09 -9.0790325e-09 -389.26451 0 1453839 -389.26451 -389.26451 2.321269e-08 3.8483286e-08 3.2988586e-08 -1.8338001e-09 -389.26451 0 Loop time of 0.773386 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263537022 -389.264510609 -389.264510609 Force two-norm initial, final = 0.253487 6.19552e-11 Force max component initial, final = 0.219446 4.6384e-11 Final line search alpha, max atom move = 1 4.6384e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61506 | 0.61506 | 0.61506 | 0.0 | 79.53 Neigh | 0.059317 | 0.059317 | 0.059317 | 0.0 | 7.67 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 3.34 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.11 Other | | 0.07207 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 136 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 : 1453839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453839 -389.29804 -389.29804 -62.398724 -4.0238598 0.74005272 -183.91236 -389.29804 0 1453900 -389.29867 -389.29867 2.9949991 7.6335015 1.1203837 0.23111211 -389.29867 0 1454000 -389.2987 -389.2987 -0.51426569 -0.45093059 -0.45149094 -0.64037555 -389.2987 0 1454100 -389.2987 -389.2987 -0.077846758 0.089874091 -0.13471088 -0.18870348 -389.2987 0 1454200 -389.2987 -389.2987 0.7958588 0.50013489 0.76425383 1.1231877 -389.2987 0 1454300 -389.2987 -389.2987 0.00036598768 0.00033968031 0.00038811776 0.00037016497 -389.2987 0 1454357 -389.2987 -389.2987 -0.00020603943 -0.0002691561 -0.00023246287 -0.00011649931 -389.2987 0 Loop time of 0.426697 on 1 procs for 518 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 = -389.298039861 -389.298698139 -389.298698139 Force two-norm initial, final = 0.231346 5.03713e-07 Force max component initial, final = 0.221661 3.2433e-07 Final line search alpha, max atom move = 1 3.2433e-07 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35045 | 0.35045 | 0.35045 | 0.0 | 82.13 Neigh | 0.021777 | 0.021777 | 0.021777 | 0.0 | 5.10 Comm | 0.013733 | 0.013733 | 0.013733 | 0.0 | 3.22 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.12 Other | | 0.04015 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 51 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454357 -389.3232 -389.3232 -21.684663 84.573233 1.8865649 -151.51379 -389.3232 0 1454400 -389.32344 -389.32344 -10.209007 6.7496553 -8.9869613 -28.389715 -389.32344 0 1454500 -389.32346 -389.32346 -1.0080148 -2.2575517 -1.8708303 1.1043377 -389.32346 0 1454600 -389.32346 -389.32346 0.23625372 -0.0192098 0.035159078 0.69281187 -389.32346 0 1454700 -389.32346 -389.32346 0.5326942 0.69658271 0.62811274 0.27338715 -389.32346 0 1454800 -389.32346 -389.32346 -0.05475821 -0.055114091 -0.045292069 -0.063868469 -389.32346 0 1454900 -389.32346 -389.32346 -0.00020260606 -0.0022669409 0.00060036615 0.0010587566 -389.32346 0 1455000 -389.32346 -389.32346 6.0291543e-05 5.6167313e-05 6.2700119e-05 6.2007198e-05 -389.32346 0 1455100 -389.32346 -389.32346 -2.1003052e-07 -2.4854481e-07 -2.041395e-07 -1.7740724e-07 -389.32346 0 1455151 -389.32346 -389.32346 -1.5973253e-08 -2.8600671e-08 -1.2408614e-08 -6.9104736e-09 -389.32346 0 Loop time of 0.644284 on 1 procs for 794 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.323196439 -389.32346263 -389.32346263 Force two-norm initial, final = 0.211624 4.36726e-11 Force max component initial, final = 0.182586 3.44576e-11 Final line search alpha, max atom move = 1 3.44576e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53049 | 0.53049 | 0.53049 | 0.0 | 82.34 Neigh | 0.03277 | 0.03277 | 0.03277 | 0.0 | 5.09 Comm | 0.020616 | 0.020616 | 0.020616 | 0.0 | 3.20 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.11 Other | | 0.05955 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 72 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 : 1455151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455151 -389.33402 -389.33402 3.7159967 139.56397 4.1291851 -132.54517 -389.33402 0 1455200 -389.33415 -389.33415 8.469847 11.355148 9.9836793 4.0707141 -389.33415 0 1455300 -389.33415 -389.33415 -0.23783917 -0.1520619 -0.15665752 -0.4047981 -389.33415 0 1455400 -389.33415 -389.33415 -0.2241765 -0.5858878 -0.016528603 -0.07011308 -389.33415 0 1455500 -389.33415 -389.33415 -0.06922172 -0.10431009 -0.0050443721 -0.098310701 -389.33415 0 1455600 -389.33415 -389.33415 -0.025205974 -0.054953189 -0.0081138552 -0.012550879 -389.33415 0 1455700 -389.33415 -389.33415 -3.7027211e-05 -0.00071471702 0.00034698871 0.00025664667 -389.33415 0 1455800 -389.33415 -389.33415 -2.0139579e-07 -3.7808422e-06 2.9594007e-06 2.1725417e-07 -389.33415 0 1455900 -389.33415 -389.33415 8.4370868e-08 9.3183967e-08 1.2952685e-07 3.0401792e-08 -389.33415 0 1455903 -389.33415 -389.33415 3.2491113e-08 3.4191563e-08 3.1379808e-08 3.1901969e-08 -389.33415 0 Loop time of 0.57424 on 1 procs for 752 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 = -389.33402411 -389.334151847 -389.334151847 Force two-norm initial, final = 0.23245 7.06629e-11 Force max component initial, final = 0.168174 4.11905e-11 Final line search alpha, max atom move = 1 4.11905e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49224 | 0.49224 | 0.49224 | 0.0 | 85.72 Neigh | 0.0085411 | 0.0085411 | 0.0085411 | 0.0 | 1.49 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 3.06 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.03 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.11 Other | | 0.05505 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455903 -389.32676 -389.32676 8.1523193 128.80812 9.1319165 -113.48308 -389.32676 0 1456000 -389.32689 -389.32689 -0.25425577 0.3473538 -0.12192177 -0.98819933 -389.32689 0 1456100 -389.32689 -389.32689 -0.0021265698 0.025575787 -0.0271031 -0.0048523964 -389.32689 0 1456200 -389.32689 -389.32689 -0.00047902972 0.00029080103 -0.0006367772 -0.001091113 -389.32689 0 1456300 -389.32689 -389.32689 1.8797752e-07 2.7656481e-06 -2.6110917e-06 4.0937622e-07 -389.32689 0 1456352 -389.32689 -389.32689 -5.1398313e-09 -6.1062674e-09 -3.4459832e-09 -5.8672434e-09 -389.32689 0 Loop time of 0.377279 on 1 procs for 449 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 = -389.326758735 -389.326886528 -389.326886528 Force two-norm initial, final = 0.209821 1.75149e-11 Force max component initial, final = 0.155211 7.3565e-12 Final line search alpha, max atom move = 1 7.3565e-12 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31675 | 0.31675 | 0.31675 | 0.0 | 83.96 Neigh | 0.011393 | 0.011393 | 0.011393 | 0.0 | 3.02 Comm | 0.011723 | 0.011723 | 0.011723 | 0.0 | 3.11 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.02 Modify | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.13 Other | | 0.03686 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456352 -389.29925 -389.29925 17.40571 83.231802 2.8626336 -33.877304 -389.29925 0 1456400 -389.29964 -389.29964 -2.9927095 -3.2153237 -1.5257923 -4.2370126 -389.29964 0 1456500 -389.29964 -389.29964 -0.00048067902 -0.0022944138 0.0012974311 -0.00044505439 -389.29964 0 1456600 -389.29964 -389.29964 -0.0005224053 -0.00057965508 -0.00045002857 -0.00053753224 -389.29964 0 1456610 -389.29964 -389.29964 -9.9260929e-05 -8.2862641e-05 -0.00017526991 -3.9650232e-05 -389.29964 0 Loop time of 0.190392 on 1 procs for 258 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 = -389.299254177 -389.299635651 -389.299635651 Force two-norm initial, final = 0.133151 2.78089e-07 Force max component initial, final = 0.100293 2.11202e-07 Final line search alpha, max atom move = 1 2.11202e-07 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16271 | 0.16271 | 0.16271 | 0.0 | 85.46 Neigh | 0.003674 | 0.003674 | 0.003674 | 0.0 | 1.93 Comm | 0.0057659 | 0.0057659 | 0.0057659 | 0.0 | 3.03 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.12 Other | | 0.01797 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1456610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456610 -389.25073 -389.25073 30.103499 26.020054 -9.396163 73.686605 -389.25073 0 1456700 -389.25178 -389.25178 0.48798927 0.081964999 1.5370657 -0.15506293 -389.25178 0 1456800 -389.25178 -389.25178 0.31996414 0.031747719 1.0347805 -0.1066358 -389.25178 0 1456900 -389.25178 -389.25178 0.042641875 0.16843767 -0.26916898 0.22865694 -389.25178 0 1457000 -389.25178 -389.25178 -0.0084997736 0.0019788928 -0.093592248 0.066114034 -389.25178 0 1457100 -389.25178 -389.25178 0.007498986 0.00070993866 0.016138029 0.0056489906 -389.25178 0 1457200 -389.25178 -389.25178 -1.8179099e-05 -2.803749e-06 -2.571332e-05 -2.6020227e-05 -389.25178 0 1457300 -389.25178 -389.25178 -2.1608584e-06 -1.4052402e-06 -4.4985108e-06 -5.7882407e-07 -389.25178 0 1457400 -389.25178 -389.25178 6.3006062e-10 -6.2936965e-10 1.2366687e-09 1.2828828e-09 -389.25178 0 1457432 -389.25178 -389.25178 -3.0409735e-09 -2.7444193e-09 -2.8995024e-09 -3.4789987e-09 -389.25178 0 Loop time of 0.629498 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.250730525 -389.251782325 -389.251782325 Force two-norm initial, final = 0.159411 7.05078e-12 Force max component initial, final = 0.0887939 4.19224e-12 Final line search alpha, max atom move = 1 4.19224e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54174 | 0.54174 | 0.54174 | 0.0 | 86.06 Neigh | 0.0069971 | 0.0069971 | 0.0069971 | 0.0 | 1.11 Comm | 0.019136 | 0.019136 | 0.019136 | 0.0 | 3.04 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.12 Other | | 0.06072 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 18 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457432 -389.18332 -389.18332 28.094838 -47.602908 -22.544534 154.43195 -389.18332 0 1457500 -389.18508 -389.18508 -1.088605 0.15327573 -0.37945189 -3.0396387 -389.18508 0 1457600 -389.18508 -389.18508 -0.05624074 0.10242014 -0.17669242 -0.094449937 -389.18508 0 1457700 -389.18508 -389.18508 -0.17813863 -0.095580313 -0.25960201 -0.17923355 -389.18508 0 1457800 -389.18508 -389.18508 -0.003770874 -0.0038257401 -0.0045965908 -0.002890291 -389.18508 0 1457837 -389.18508 -389.18508 0.00038860643 -0.00031151832 0.001021491 0.00045584657 -389.18508 0 Loop time of 0.332167 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.183316043 -389.185078971 -389.185078971 Force two-norm initial, final = 0.257041 1.43319e-06 Force max component initial, final = 0.186102 1.231e-06 Final line search alpha, max atom move = 1 1.231e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27785 | 0.27785 | 0.27785 | 0.0 | 83.65 Neigh | 0.011567 | 0.011567 | 0.011567 | 0.0 | 3.48 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 3.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.12 Other | | 0.03184 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457837 -389.10047 -389.10047 12.815246 -123.27136 -47.722657 209.43975 -389.10047 0 1457900 -389.10282 -389.10282 -0.34525989 -0.96846634 0.39527951 -0.46259284 -389.10282 0 1458000 -389.10283 -389.10283 -0.89222168 -0.90463028 -0.67407984 -1.0979549 -389.10283 0 1458100 -389.10283 -389.10283 -0.0016021888 -0.0080095871 -0.0032273584 0.006430379 -389.10283 0 1458200 -389.10283 -389.10283 6.3510286e-05 7.1696236e-05 7.0666318e-05 4.8168303e-05 -389.10283 0 1458300 -389.10283 -389.10283 -7.8795937e-09 3.8078926e-08 -2.1939778e-09 -5.9523729e-08 -389.10283 0 1458386 -389.10283 -389.10283 -4.9181268e-09 -1.3625378e-09 7.6403691e-10 -1.415588e-08 -389.10283 0 Loop time of 0.423058 on 1 procs for 549 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.100472607 -389.102828202 -389.102828202 Force two-norm initial, final = 0.354109 1.72068e-11 Force max component initial, final = 0.252402 1.70564e-11 Final line search alpha, max atom move = 1 1.70564e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35911 | 0.35911 | 0.35911 | 0.0 | 84.88 Neigh | 0.010271 | 0.010271 | 0.010271 | 0.0 | 2.43 Comm | 0.013126 | 0.013126 | 0.013126 | 0.0 | 3.10 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.12 Other | | 0.03995 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 133.741 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458386 -389.00779 -389.00779 28.500203 -149.57656 -59.021497 294.09867 -389.00779 0 1458400 -389.01086 -389.01086 -3.894491 -39.940598 -38.155365 66.41249 -389.01086 0 1458500 -389.01102 -389.01102 0.1577117 -0.68132616 0.94585602 0.20860523 -389.01102 0 1458600 -389.01103 -389.01103 0.0025227651 -0.0038585212 0.0052399921 0.0061868242 -389.01103 0 1458700 -389.01103 -389.01103 0.0001791989 -0.0005462243 0.0012281164 -0.00014429537 -389.01103 0 1458800 -389.01103 -389.01103 1.0273938e-06 1.6431335e-06 2.2965083e-06 -8.5746055e-07 -389.01103 0 1458900 -389.01103 -389.01103 -4.6207948e-09 -7.0367235e-09 8.872066e-09 -1.5697727e-08 -389.01103 0 1458975 -389.01103 -389.01103 4.8271587e-10 4.6051543e-10 -9.5331338e-09 1.0520766e-08 -389.01103 0 Loop time of 0.481791 on 1 procs for 589 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 = -389.007787427 -389.011025018 -389.011025018 Force two-norm initial, final = 0.45804 1.77368e-11 Force max component initial, final = 0.354438 1.26762e-11 Final line search alpha, max atom move = 1 1.26762e-11 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39546 | 0.39546 | 0.39546 | 0.0 | 82.08 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 5.26 Comm | 0.015506 | 0.015506 | 0.015506 | 0.0 | 3.22 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.11 Other | | 0.04485 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458975 -388.91421 -388.91421 90.05143 -97.501139 -46.276782 413.93221 -388.91421 0 1459000 -388.9184 -388.9184 13.663217 34.057441 38.885337 -31.953128 -388.9184 0 1459100 -388.91859 -388.91859 -0.082426566 -0.353595 0.84303355 -0.73671825 -388.91859 0 1459200 -388.91859 -388.91859 0.00086222867 -5.8349485e-05 -0.00044728133 0.0030923168 -388.91859 0 1459300 -388.91859 -388.91859 0.00028653671 0.00037434345 0.00025329911 0.00023196756 -388.91859 0 1459400 -388.91859 -388.91859 9.9007508e-07 1.0239258e-06 9.9737045e-07 9.4892901e-07 -388.91859 0 1459500 -388.91859 -388.91859 1.1394614e-08 2.1564093e-09 3.273824e-08 -7.108076e-10 -388.91859 0 1459575 -388.91859 -388.91859 -2.1171201e-09 -2.7415718e-09 -9.443629e-10 -2.6654256e-09 -388.91859 0 Loop time of 0.483014 on 1 procs for 600 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.914209752 -388.918593439 -388.918593439 Force two-norm initial, final = 0.567085 7.28062e-12 Force max component initial, final = 0.4989 3.30576e-12 Final line search alpha, max atom move = 1 3.30576e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39559 | 0.39559 | 0.39559 | 0.0 | 81.90 Neigh | 0.027068 | 0.027068 | 0.027068 | 0.0 | 5.60 Comm | 0.015498 | 0.015498 | 0.015498 | 0.0 | 3.21 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.11 Other | | 0.04421 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 64 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459575 -388.82982 -388.82982 182.97804 42.12544 -7.6064545 514.41513 -388.82982 0 1459600 -388.8349 -388.8349 -38.70006 -79.519096 -81.472661 44.891576 -388.8349 0 1459700 -388.8353 -388.8353 1.5015866 -5.1403699 5.4401524 4.2049773 -388.8353 0 1459800 -388.8353 -388.8353 -0.085592207 -1.5333911 -1.0789957 2.3556102 -388.8353 0 1459900 -388.83531 -388.83531 0.0035677679 0.41855807 -0.23437918 -0.17347559 -388.83531 0 1460000 -388.83531 -388.83531 -0.04885263 -0.053476883 -0.059609004 -0.033472002 -388.83531 0 1460100 -388.83531 -388.83531 -0.00427024 -0.0028973623 -0.0074664844 -0.0024468733 -388.83531 0 1460200 -388.83531 -388.83531 -0.00017626059 -0.00015178232 -0.00018491742 -0.00019208201 -388.83531 0 1460300 -388.83531 -388.83531 2.0938687e-06 -8.3980524e-07 -6.8539723e-06 1.3975384e-05 -388.83531 0 1460400 -388.83531 -388.83531 5.9392704e-09 -1.1826339e-07 8.7837342e-09 1.2729747e-07 -388.83531 0 1460475 -388.83531 -388.83531 -2.0071666e-09 -1.7808037e-09 -4.1121922e-10 -3.8294769e-09 -388.83531 0 Loop time of 0.733755 on 1 procs for 900 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 = -388.829818603 -388.835305877 -388.835305877 Force two-norm initial, final = 0.666919 1.40775e-11 Force max component initial, final = 0.620154 4.61598e-12 Final line search alpha, max atom move = 1 4.61598e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59986 | 0.59986 | 0.59986 | 0.0 | 81.75 Neigh | 0.041708 | 0.041708 | 0.041708 | 0.0 | 5.68 Comm | 0.02367 | 0.02367 | 0.02367 | 0.0 | 3.23 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.11 Other | | 0.06753 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460475 -388.76302 -388.76302 247.27672 205.55278 6.1934862 530.0839 -388.76302 0 1460500 -388.76784 -388.76784 -10.694399 -1.4784048 -44.85142 14.246628 -388.76784 0 1460600 -388.76858 -388.76858 -1.1492192 -3.863977 0.98819453 -0.571875 -388.76858 0 1460700 -388.76858 -388.76858 -1.5777205 -1.4829427 -1.915776 -1.3344429 -388.76858 0 1460800 -388.76858 -388.76858 -0.14821945 -0.16019124 -0.13665051 -0.1478166 -388.76858 0 1460900 -388.76858 -388.76858 -0.00099111159 -0.059458425 0.019258938 0.037226152 -388.76858 0 1461000 -388.76858 -388.76858 0.0011518328 0.0012248117 0.0010473349 0.0011833517 -388.76858 0 1461080 -388.76858 -388.76858 -0.00014405299 -0.00012946838 -0.00015131232 -0.00015137826 -388.76858 0 Loop time of 0.509709 on 1 procs for 605 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.763021142 -388.768584373 -388.768584373 Force two-norm initial, final = 0.719736 3.09975e-07 Force max component initial, final = 0.639343 1.82652e-07 Final line search alpha, max atom move = 1 1.82652e-07 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 78.93 Neigh | 0.044209 | 0.044209 | 0.044209 | 0.0 | 8.67 Comm | 0.017033 | 0.017033 | 0.017033 | 0.0 | 3.34 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.11 Other | | 0.04549 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 99 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 : 1461080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461080 -388.71418 -388.71418 235.41835 262.59013 -13.70752 457.37243 -388.71418 0 1461100 -388.71787 -388.71787 45.55511 20.347868 80.366932 35.95053 -388.71787 0 1461200 -388.71867 -388.71867 9.2135327 17.960293 -4.316091 13.996396 -388.71867 0 1461300 -388.71869 -388.71869 1.4132434 3.6545504 -0.67788187 1.2630617 -388.71869 0 1461400 -388.71869 -388.71869 0.057044633 -0.1087424 0.11572627 0.16415003 -388.71869 0 1461500 -388.71869 -388.71869 -0.12812113 -0.035832981 -0.22968038 -0.11885004 -388.71869 0 1461600 -388.71869 -388.71869 -0.00015099425 -0.00024551277 -7.4828871e-05 -0.00013264111 -388.71869 0 1461700 -388.71869 -388.71869 -0.00032990031 -0.00055084851 -9.05704e-05 -0.00034828202 -388.71869 0 1461800 -388.71869 -388.71869 1.3691517e-07 2.0107363e-07 1.0301219e-07 1.066597e-07 -388.71869 0 1461900 -388.71869 -388.71869 -2.2340168e-10 -4.8728507e-09 -5.3264952e-09 9.5291409e-09 -388.71869 0 1462000 -388.71869 -388.71869 1.6173126e-09 3.4858181e-10 -2.0893822e-09 6.5927382e-09 -388.71869 0 1462047 -388.71869 -388.71869 -2.4793565e-10 -2.2960748e-09 -2.7780942e-09 4.3303621e-09 -388.71869 0 Loop time of 0.78358 on 1 procs for 967 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.714182515 -388.718688994 -388.718688994 Force two-norm initial, final = 0.660902 7.61427e-12 Force max component initial, final = 0.552 5.22596e-12 Final line search alpha, max atom move = 1 5.22596e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65132 | 0.65132 | 0.65132 | 0.0 | 83.12 Neigh | 0.032583 | 0.032583 | 0.032583 | 0.0 | 4.16 Comm | 0.024737 | 0.024737 | 0.024737 | 0.0 | 3.16 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.03 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.12 Other | | 0.07379 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15430 ave 15430 max 15430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15430 Ave neighs/atom = 133.017 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462047 -388.67873 -388.67873 180.48962 215.49214 -46.47014 372.44685 -388.67873 0 1462100 -388.68189 -388.68189 2.6355844 10.195516 -2.5893092 0.30054617 -388.68189 0 1462200 -388.6822 -388.6822 -3.9666404 -1.3822686 -6.8060491 -3.7116037 -388.6822 0 1462300 -388.6822 -388.6822 -0.55864253 -1.1297702 -0.13292659 -0.41323076 -388.6822 0 1462400 -388.6822 -388.6822 0.26270702 0.1399868 0.28063611 0.36749815 -388.6822 0 1462500 -388.6822 -388.6822 0.048333109 0.0469309 0.047806415 0.050262013 -388.6822 0 1462600 -388.6822 -388.6822 -0.010365785 -0.017722073 -0.0059476173 -0.0074276638 -388.6822 0 1462639 -388.6822 -388.6822 0.003580879 -0.0012808716 0.0043364424 0.0076870663 -388.6822 0 Loop time of 0.464082 on 1 procs for 592 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.678731597 -388.682201305 -388.682201305 Force two-norm initial, final = 0.539783 1.11553e-05 Force max component initial, final = 0.449808 9.28262e-06 Final line search alpha, max atom move = 1 9.28262e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38753 | 0.38753 | 0.38753 | 0.0 | 83.50 Neigh | 0.017441 | 0.017441 | 0.017441 | 0.0 | 3.76 Comm | 0.014673 | 0.014673 | 0.014673 | 0.0 | 3.16 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.11 Other | | 0.04379 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 42 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462639 -388.65547 -388.65547 117.41126 154.50255 -60.34848 258.07971 -388.65547 0 1462700 -388.65768 -388.65768 54.072471 56.612795 51.89061 53.714008 -388.65768 0 1462800 -388.65778 -388.65778 -5.5722612 -7.4463538 -3.8719279 -5.3985019 -388.65778 0 1462900 -388.65778 -388.65778 0.97801664 2.1654881 -0.99422563 1.7627875 -388.65778 0 1463000 -388.65778 -388.65778 -0.60256485 -0.25018452 -0.79221356 -0.76529645 -388.65778 0 1463100 -388.65779 -388.65779 -0.1365429 -0.17607198 -0.071795731 -0.161761 -388.65779 0 1463200 -388.65779 -388.65779 -0.030848846 -0.028153058 0.010775697 -0.075169176 -388.65779 0 1463300 -388.65779 -388.65779 -0.089699693 -0.075679816 -0.13307524 -0.060344025 -388.65779 0 1463400 -388.65779 -388.65779 0.00021533593 5.9550006e-05 0.00044746164 0.00013899614 -388.65779 0 1463439 -388.65779 -388.65779 0.00018935854 0.00017709734 0.00022467862 0.00016629966 -388.65779 0 Loop time of 0.659683 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.655465077 -388.657785192 -388.657785192 Force two-norm initial, final = 0.382698 4.10034e-07 Force max component initial, final = 0.311889 2.71765e-07 Final line search alpha, max atom move = 1 2.71765e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54022 | 0.54022 | 0.54022 | 0.0 | 81.89 Neigh | 0.036322 | 0.036322 | 0.036322 | 0.0 | 5.51 Comm | 0.021253 | 0.021253 | 0.021253 | 0.0 | 3.22 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.11 Other | | 0.06097 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463439 -388.64599 -388.64599 60.06383 111.91846 -48.229236 116.50227 -388.64599 0 1463500 -388.64668 -388.64668 24.099029 15.460329 30.601309 26.23545 -388.64668 0 1463600 -388.64674 -388.64674 0.070967931 0.12040371 -0.041190183 0.13369027 -388.64674 0 1463700 -388.64674 -388.64674 0.030067306 -0.015946832 0.24996354 -0.14381479 -388.64674 0 1463800 -388.64674 -388.64674 -0.3962422 -0.49160935 -0.41722419 -0.27989305 -388.64674 0 1463900 -388.64674 -388.64674 0.0012960642 0.0014627786 0.00065513383 0.0017702802 -388.64674 0 1464000 -388.64674 -388.64674 1.0865845e-05 1.8535367e-05 1.5284081e-05 -1.2219131e-06 -388.64674 0 1464100 -388.64674 -388.64674 -1.8455543e-06 1.1705492e-06 -2.0987413e-06 -4.6084708e-06 -388.64674 0 1464200 -388.64674 -388.64674 -1.7220124e-08 5.6551661e-07 -8.9500389e-07 2.7782691e-07 -388.64674 0 1464300 -388.64674 -388.64674 -1.6632876e-09 -3.0720235e-09 2.1898908e-09 -4.1077303e-09 -388.64674 0 1464367 -388.64674 -388.64674 -1.4971803e-09 -1.2664015e-09 -1.5066276e-09 -1.7185118e-09 -388.64674 0 Loop time of 0.711446 on 1 procs for 928 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645991013 -388.646740367 -388.646740367 Force two-norm initial, final = 0.210385 3.8123e-12 Force max component initial, final = 0.140878 2.07803e-12 Final line search alpha, max atom move = 1 2.07803e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60379 | 0.60379 | 0.60379 | 0.0 | 84.87 Neigh | 0.01695 | 0.01695 | 0.01695 | 0.0 | 2.38 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 3.12 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.12 Other | | 0.0675 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464367 -388.64836 -388.64836 -12.114105 25.84657 -27.851539 -34.337346 -388.64836 0 1464400 -388.64837 -388.64837 -0.4534931 -4.9383387 1.7957167 1.7821427 -388.64837 0 1464500 -388.64837 -388.64837 -0.66253698 -1.1261136 -1.5683313 0.70683393 -388.64837 0 1464600 -388.64837 -388.64837 -0.66164789 -0.39754144 -0.85969254 -0.72770967 -388.64837 0 1464700 -388.64837 -388.64837 0.059502459 0.11612204 -0.22545559 0.28784093 -388.64837 0 1464800 -388.64837 -388.64837 0.0041293401 0.0042868769 0.004265285 0.0038358584 -388.64837 0 1464900 -388.64837 -388.64837 -0.00015407589 -8.8567493e-05 -0.00018882462 -0.00018483557 -388.64837 0 1464957 -388.64837 -388.64837 -1.1074152e-06 -1.5581154e-06 1.6507041e-06 -3.4148343e-06 -388.64837 0 Loop time of 0.429918 on 1 procs for 590 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.648360436 -388.64837013 -388.64837013 Force two-norm initial, final = 0.0621588 1.06959e-08 Force max component initial, final = 0.0415367 4.13091e-09 Final line search alpha, max atom move = 1 4.13091e-09 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37094 | 0.37094 | 0.37094 | 0.0 | 86.28 Neigh | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.59 Comm | 0.013973 | 0.013973 | 0.013973 | 0.0 | 3.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.12 Other | | 0.04185 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464957 -388.66193 -388.66193 -71.432835 -67.889894 -4.0744851 -142.33412 -388.66193 0 1465000 -388.66237 -388.66237 -12.800831 -31.543577 -10.856129 3.9972117 -388.66237 0 1465100 -388.66251 -388.66251 8.3851382 9.3183443 9.8377013 5.999369 -388.66251 0 1465200 -388.66252 -388.66252 -0.38589728 -0.25042441 -0.34890764 -0.55835977 -388.66252 0 1465300 -388.66252 -388.66252 -0.22845245 -0.16419587 -0.35713826 -0.16402324 -388.66252 0 1465400 -388.66252 -388.66252 -0.00031458763 0.0018690294 0.00097257904 -0.0037853714 -388.66252 0 1465500 -388.66252 -388.66252 -1.0551002e-05 -9.5424566e-06 -1.0794989e-05 -1.131556e-05 -388.66252 0 1465600 -388.66252 -388.66252 3.8319911e-08 -3.6049152e-08 4.9243527e-08 1.0176536e-07 -388.66252 0 1465700 -388.66252 -388.66252 1.1007895e-08 -5.7442329e-08 -8.7487043e-08 1.7795306e-07 -388.66252 0 1465736 -388.66252 -388.66252 -2.7283902e-10 -6.0020109e-10 2.5001187e-09 -2.7184347e-09 -388.66252 0 Loop time of 0.664418 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 = -388.661928292 -388.662515956 -388.662515956 Force two-norm initial, final = 0.195684 1.84708e-11 Force max component initial, final = 0.172171 4.42103e-12 Final line search alpha, max atom move = 1 4.42103e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51594 | 0.51594 | 0.51594 | 0.0 | 77.65 Neigh | 0.064519 | 0.064519 | 0.064519 | 0.0 | 9.71 Comm | 0.02378 | 0.02378 | 0.02378 | 0.0 | 3.58 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.11 Other | | 0.0593 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1465736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465736 -388.68624 -388.68624 -112.30101 -141.23567 18.957282 -214.62464 -388.68624 0 1465800 -388.68773 -388.68773 26.498886 19.925486 38.822086 20.749087 -388.68773 0 1465900 -388.68778 -388.68778 -0.060715202 -0.14435102 -0.16089657 0.12310199 -388.68778 0 1466000 -388.68778 -388.68778 0.062927024 0.082667995 0.051919167 0.05419391 -388.68778 0 1466062 -388.68778 -388.68778 0.00089072525 0.0015426276 0.0058543609 -0.0047248127 -388.68778 0 Loop time of 0.283937 on 1 procs for 326 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686238953 -388.687779781 -388.687779781 Force two-norm initial, final = 0.323062 2.13751e-05 Force max component initial, final = 0.25954 7.07588e-06 Final line search alpha, max atom move = 1 7.07588e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21838 | 0.21838 | 0.21838 | 0.0 | 76.91 Neigh | 0.029518 | 0.029518 | 0.029518 | 0.0 | 10.40 Comm | 0.010371 | 0.010371 | 0.010371 | 0.0 | 3.65 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.02 Modify | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.11 Other | | 0.02532 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466062 -388.71855 -388.71855 -129.60935 -172.21311 31.675312 -248.29024 -388.71855 0 1466100 -388.72032 -388.72032 1.1869426 -5.5760768 7.1690649 1.9678396 -388.72032 0 1466200 -388.72051 -388.72051 0.41709667 -0.34148383 0.41923243 1.1735414 -388.72051 0 1466300 -388.72051 -388.72051 0.62146192 0.87560697 0.93362469 0.055154108 -388.72051 0 1466400 -388.72051 -388.72051 -0.2767836 -0.26709434 -0.44443476 -0.1188217 -388.72051 0 1466500 -388.72051 -388.72051 -0.011996821 0.061866632 -0.020335009 -0.077522086 -388.72051 0 1466600 -388.72051 -388.72051 -0.00051759099 -0.00054796861 -0.00051661953 -0.00048818482 -388.72051 0 1466663 -388.72051 -388.72051 -7.9792038e-06 3.7535862e-06 -0.00016411647 0.00013642527 -388.72051 0 Loop time of 0.492507 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.7185518 -388.720506215 -388.720506215 Force two-norm initial, final = 0.382812 2.62351e-07 Force max component initial, final = 0.300138 1.9828e-07 Final line search alpha, max atom move = 1 1.9828e-07 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41236 | 0.41236 | 0.41236 | 0.0 | 83.73 Neigh | 0.014299 | 0.014299 | 0.014299 | 0.0 | 2.90 Comm | 0.016406 | 0.016406 | 0.016406 | 0.0 | 3.33 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.04877 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466663 -388.75763 -388.75763 -185.6388 -217.18192 11.928858 -351.66334 -388.75763 0 1466700 -388.76053 -388.76053 -3.2009806 -7.2500315 1.7837023 -4.1366127 -388.76053 0 1466800 -388.76075 -388.76075 12.657487 6.2707058 12.620386 19.08137 -388.76075 0 1466900 -388.76076 -388.76076 1.9427462 1.7913064 1.8288404 2.2080918 -388.76076 0 1467000 -388.76076 -388.76076 1.1113295 0.85345711 1.5035456 0.97698582 -388.76076 0 1467100 -388.76076 -388.76076 0.35216077 0.3156927 0.30023419 0.44055542 -388.76076 0 1467200 -388.76076 -388.76076 0.012958018 0.020677639 0.022577291 -0.0043808758 -388.76076 0 1467300 -388.76076 -388.76076 0.0049335809 0.0029643281 -0.0087778116 0.020614226 -388.76076 0 1467400 -388.76076 -388.76076 -0.017248019 -0.033743061 -0.013286209 -0.0047147886 -388.76076 0 1467500 -388.76076 -388.76076 -8.6219524e-06 -5.1132861e-06 6.2568039e-05 -8.3320611e-05 -388.76076 0 1467600 -388.76076 -388.76076 -8.2244646e-08 -3.3594151e-07 5.3400313e-08 3.5807261e-08 -388.76076 0 1467651 -388.76076 -388.76076 -8.1512018e-09 -1.6522794e-09 -1.0086401e-08 -1.2714925e-08 -388.76076 0 Loop time of 0.786953 on 1 procs for 988 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.757634561 -388.760760979 -388.760760979 Force two-norm initial, final = 0.517715 2.55955e-11 Force max component initial, final = 0.424937 1.53643e-11 Final line search alpha, max atom move = 1 1.53643e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65035 | 0.65035 | 0.65035 | 0.0 | 82.64 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 4.46 Comm | 0.026396 | 0.026396 | 0.026396 | 0.0 | 3.35 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.03 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.12 Other | | 0.07401 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 Neighbor list builds = 81 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 : 1467651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467651 -388.80953 -388.80953 -260.3325 -240.83407 -22.319048 -517.84439 -388.80953 0 1467700 -388.81475 -388.81475 -3.2343417 -9.4771186 1.3835095 -1.6094161 -388.81475 0 1467800 -388.81496 -388.81496 2.5539657 2.3433593 3.2684402 2.0500975 -388.81496 0 1467900 -388.81496 -388.81496 0.15437584 1.1522663 -0.41146729 -0.27767146 -388.81496 0 1468000 -388.81496 -388.81496 0.00281782 -0.0051190917 -0.0083152715 0.021887823 -388.81496 0 1468100 -388.81496 -388.81496 7.9503105e-05 0.000333405 -0.0014925248 0.0013976291 -388.81496 0 1468200 -388.81496 -388.81496 -7.1235789e-06 -7.5327775e-06 -7.1183991e-06 -6.7195601e-06 -388.81496 0 1468300 -388.81496 -388.81496 -1.1433248e-08 -1.3085983e-08 -1.1315886e-08 -9.8978742e-09 -388.81496 0 1468400 -388.81496 -388.81496 -1.9434341e-09 -8.0216447e-09 4.8933364e-09 -2.7019941e-09 -388.81496 0 1468440 -388.81496 -388.81496 3.7678062e-10 5.0478611e-10 -2.2932042e-09 2.9187599e-09 -388.81496 0 Loop time of 0.64972 on 1 procs for 789 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.809529598 -388.81496103 -388.81496103 Force two-norm initial, final = 0.711658 5.23805e-12 Force max component initial, final = 0.625428 3.52527e-12 Final line search alpha, max atom move = 1 3.52527e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51787 | 0.51787 | 0.51787 | 0.0 | 79.71 Neigh | 0.047847 | 0.047847 | 0.047847 | 0.0 | 7.36 Comm | 0.023184 | 0.023184 | 0.023184 | 0.0 | 3.57 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.11 Other | | 0.05992 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15448 ave 15448 max 15448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15448 Ave neighs/atom = 133.172 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 : 1468440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468440 -388.88188 -388.88188 -289.51845 -168.67691 -40.584862 -659.29358 -388.88188 0 1468500 -388.88881 -388.88881 -83.117575 -37.165245 -77.412126 -134.77535 -388.88881 0 1468600 -388.88925 -388.88925 6.2690121 -1.3050683 1.3868001 18.725304 -388.88925 0 1468700 -388.8893 -388.8893 13.804824 10.643643 11.216569 19.554261 -388.8893 0 1468800 -388.88932 -388.88932 -0.94232582 0.37859797 -1.7993006 -1.4062749 -388.88932 0 1468900 -388.88932 -388.88932 -0.092087375 -0.059259004 -0.13846085 -0.078542269 -388.88932 0 1469000 -388.88932 -388.88932 -0.011614191 -0.0094541217 -0.015029906 -0.010358546 -388.88932 0 1469100 -388.88932 -388.88932 -0.0030403401 -0.0058425449 0.00027200799 -0.0035504835 -388.88932 0 1469200 -388.88932 -388.88932 2.7965155e-05 2.6061117e-05 3.0332528e-05 2.750182e-05 -388.88932 0 1469300 -388.88932 -388.88932 6.7282391e-08 5.5320132e-08 7.8321317e-08 6.8205724e-08 -388.88932 0 1469400 -388.88932 -388.88932 1.4472279e-10 -2.3974062e-09 3.3449861e-09 -5.1341148e-10 -388.88932 0 1469435 -388.88932 -388.88932 6.8937298e-10 3.1373987e-10 -4.8123297e-09 6.5667088e-09 -388.88932 0 Loop time of 0.914981 on 1 procs for 995 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.881880246 -388.889323608 -388.889323608 Force two-norm initial, final = 0.849685 9.9491e-12 Force max component initial, final = 0.795719 7.92678e-12 Final line search alpha, max atom move = 1 7.92678e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64207 | 0.64207 | 0.64207 | 0.0 | 70.17 Neigh | 0.16408 | 0.16408 | 0.16408 | 0.0 | 17.93 Comm | 0.035146 | 0.035146 | 0.035146 | 0.0 | 3.84 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.10 Other | | 0.07259 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 391 Dangerous builds = 317 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469435 -388.97457 -388.97457 -249.07909 -45.100231 -15.804503 -686.33253 -388.97457 0 1469500 -388.98146 -388.98146 15.77666 50.600654 1.3849456 -4.6556203 -388.98146 0 1469600 -388.98161 -388.98161 3.1085059 6.4606352 5.9917957 -3.1269132 -388.98161 0 1469700 -388.98166 -388.98166 22.676409 30.618721 20.053416 17.357089 -388.98166 0 1469800 -388.9817 -388.9817 1.2099291 0.52117662 1.2043709 1.9042397 -388.9817 0 1469900 -388.9817 -388.9817 0.0053554127 0.0074942954 0.0037666724 0.0048052704 -388.9817 0 1470000 -388.9817 -388.9817 0.00058170236 0.00088442085 0.00016921354 0.00069147268 -388.9817 0 1470100 -388.9817 -388.9817 5.6458563e-05 6.7505168e-05 9.53929e-05 6.4776196e-06 -388.9817 0 1470200 -388.9817 -388.9817 -1.6282209e-06 -1.4954504e-06 -1.7712192e-06 -1.6179931e-06 -388.9817 0 1470300 -388.9817 -388.9817 1.0078491e-08 1.0478742e-08 1.1518833e-08 8.2378986e-09 -388.9817 0 1470303 -388.9817 -388.9817 -5.9321731e-09 -8.6241735e-09 -8.9592014e-09 -2.1314438e-10 -388.9817 0 Loop time of 0.744297 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 = -388.974567541 -388.981701935 -388.981701935 Force two-norm initial, final = 0.861768 1.91147e-11 Force max component initial, final = 0.827773 1.07986e-11 Final line search alpha, max atom move = 1 1.07986e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57251 | 0.57251 | 0.57251 | 0.0 | 76.92 Neigh | 0.078959 | 0.078959 | 0.078959 | 0.0 | 10.61 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 3.56 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.11 Other | | 0.06535 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 189 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 : 1470303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470303 -389.07687 -389.07687 -193.58908 37.114029 17.225552 -635.10681 -389.07687 0 1470400 -389.08273 -389.08273 4.672931 18.570819 13.703843 -18.255869 -389.08273 0 1470500 -389.08279 -389.08279 -0.72650634 -2.4320576 -2.3501455 2.6026841 -389.08279 0 1470600 -389.08279 -389.08279 0.55435775 1.5332351 1.9331433 -1.8033052 -389.08279 0 1470700 -389.08279 -389.08279 -0.0031543779 -0.097481146 0.28471134 -0.19669333 -389.08279 0 1470800 -389.08279 -389.08279 -0.0045900034 0.0033252915 0.0090436928 -0.026138995 -389.08279 0 1470900 -389.08279 -389.08279 -0.017265884 -0.02165235 -0.020220945 -0.0099243572 -389.08279 0 1471000 -389.08279 -389.08279 -0.00029040279 -0.0018356334 -0.00032559442 0.0012900194 -389.08279 0 1471100 -389.08279 -389.08279 -1.9579188e-06 -2.9166618e-06 -5.8653373e-07 -2.370561e-06 -389.08279 0 1471163 -389.08279 -389.08279 1.8140249e-08 1.4303433e-07 -8.0071568e-08 -8.5420182e-09 -389.08279 0 Loop time of 0.761529 on 1 procs for 860 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 = -389.076865715 -389.082793012 -389.082793012 Force two-norm initial, final = 0.80175 1.9879e-10 Force max component initial, final = 0.765606 1.72323e-10 Final line search alpha, max atom move = 1 1.72323e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5586 | 0.5586 | 0.5586 | 0.0 | 73.35 Neigh | 0.10583 | 0.10583 | 0.10583 | 0.0 | 13.90 Comm | 0.028185 | 0.028185 | 0.028185 | 0.0 | 3.70 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.11 Other | | 0.06792 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1471163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471163 -389.17783 -389.17783 -164.49855 54.092241 15.888976 -563.47686 -389.17783 0 1471200 -389.18209 -389.18209 26.37083 -3.051169 2.0430298 80.120629 -389.18209 0 1471300 -389.18243 -389.18243 -0.25915859 -0.73194208 -3.325624 3.2800903 -389.18243 0 1471400 -389.18243 -389.18243 0.082643041 -0.21937145 -0.17391607 0.64121665 -389.18243 0 1471500 -389.18243 -389.18243 0.094612833 0.035692537 0.13760767 0.1105383 -389.18243 0 1471600 -389.18243 -389.18243 -0.0048132774 -0.0053271437 -0.0046088824 -0.0045038062 -389.18243 0 1471700 -389.18243 -389.18243 -0.00042475112 -0.00047006 -0.00039997652 -0.00040421683 -389.18243 0 1471800 -389.18243 -389.18243 -2.1838907e-06 8.3213396e-06 -3.2373565e-05 1.7500553e-05 -389.18243 0 1471900 -389.18243 -389.18243 1.1107854e-06 1.1421512e-06 4.6096674e-07 1.7292383e-06 -389.18243 0 1471969 -389.18243 -389.18243 -1.5369925e-08 -1.5104596e-08 -1.5424525e-08 -1.5580654e-08 -389.18243 0 Loop time of 0.614765 on 1 procs for 806 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 = -389.177827961 -389.182428906 -389.182428906 Force two-norm initial, final = 0.715154 3.61614e-11 Force max component initial, final = 0.679036 1.87832e-11 Final line search alpha, max atom move = 1 1.87832e-11 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50515 | 0.50515 | 0.50515 | 0.0 | 82.17 Neigh | 0.030462 | 0.030462 | 0.030462 | 0.0 | 4.95 Comm | 0.020288 | 0.020288 | 0.020288 | 0.0 | 3.30 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.12 Other | | 0.05795 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 79 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1471969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471969 -389.26895 -389.26895 -185.77994 7.6478051 -19.570814 -545.41682 -389.26895 0 1472000 -389.27275 -389.27275 22.319531 40.673763 53.551494 -27.266664 -389.27275 0 1472100 -389.27306 -389.27306 6.1793995 5.4263434 26.023946 -12.912091 -389.27306 0 1472200 -389.27309 -389.27309 -1.786116 -2.3246995 -2.3128337 -0.72081481 -389.27309 0 1472300 -389.27309 -389.27309 -0.10012564 0.77010945 0.51086255 -1.5813489 -389.27309 0 1472400 -389.27309 -389.27309 0.35345823 0.67692528 -0.099497102 0.4829465 -389.27309 0 1472500 -389.27309 -389.27309 0.057432673 0.014295046 0.059922987 0.098079987 -389.27309 0 1472600 -389.27309 -389.27309 0.010781747 0.012742958 0.0075451692 0.012057113 -389.27309 0 1472700 -389.27309 -389.27309 -0.00034882862 -0.0004648128 -0.00025654472 -0.00032512835 -389.27309 0 1472800 -389.27309 -389.27309 9.1284686e-09 3.0017645e-07 -5.6025437e-08 -2.1676561e-07 -389.27309 0 1472900 -389.27309 -389.27309 2.8050895e-08 2.531821e-08 3.573066e-08 2.3103816e-08 -389.27309 0 1473000 -389.27309 -389.27309 1.2074468e-08 2.0107146e-08 2.2855384e-08 -6.7391274e-09 -389.27309 0 1473100 -389.27309 -389.27309 -1.1445437e-09 -9.3014969e-10 -2.1153214e-09 -3.8815995e-10 -389.27309 0 1473124 -389.27309 -389.27309 -1.3391401e-08 -5.3811753e-09 -1.4440071e-08 -2.0352957e-08 -389.27309 0 Loop time of 0.932829 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268947772 -389.273086413 -389.273086413 Force two-norm initial, final = 0.687021 3.11161e-11 Force max component initial, final = 0.657115 2.45295e-11 Final line search alpha, max atom move = 1 2.45295e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74825 | 0.74825 | 0.74825 | 0.0 | 80.21 Neigh | 0.064569 | 0.064569 | 0.064569 | 0.0 | 6.92 Comm | 0.031353 | 0.031353 | 0.031353 | 0.0 | 3.36 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0010819 | 0.0010819 | 0.0010819 | 0.0 | 0.12 Other | | 0.08737 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 168 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 : 1473124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473124 -389.34662 -389.34662 -217.73828 -64.649961 -52.868792 -535.6961 -389.34662 0 1473200 -389.3503 -389.3503 24.658253 40.534101 3.4942276 29.946431 -389.3503 0 1473300 -389.35038 -389.35038 0.14679575 2.2235653 -0.53995013 -1.2432279 -389.35038 0 1473400 -389.35038 -389.35038 0.0093291909 -0.22807272 0.097262122 0.15879817 -389.35038 0 1473500 -389.35038 -389.35038 0.00022084873 0.0011886407 0.00022428191 -0.0007503764 -389.35038 0 1473600 -389.35038 -389.35038 6.3095794e-09 -1.8652896e-09 -3.6978561e-08 5.7772588e-08 -389.35038 0 1473700 -389.35038 -389.35038 5.7435049e-09 5.6001203e-09 5.4421592e-09 6.1882353e-09 -389.35038 0 1473800 -389.35038 -389.35038 5.7722865e-09 3.2632483e-08 -1.5357968e-08 4.2344617e-11 -389.35038 0 1473806 -389.35038 -389.35038 -9.1491321e-09 -2.240135e-09 -1.9398629e-08 -5.8086321e-09 -389.35038 0 Loop time of 0.570766 on 1 procs for 682 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 = -389.346619767 -389.35037564 -389.35037564 Force two-norm initial, final = 0.677466 2.66341e-11 Force max component initial, final = 0.645232 2.33558e-11 Final line search alpha, max atom move = 1 2.33558e-11 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45864 | 0.45864 | 0.45864 | 0.0 | 80.36 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 6.55 Comm | 0.019221 | 0.019221 | 0.019221 | 0.0 | 3.37 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.11 Other | | 0.05474 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 87 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 : 1473806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473806 -389.40752 -389.40752 -222.79952 -117.72497 -70.337317 -480.33627 -389.40752 0 1473900 -389.41033 -389.41033 -12.646656 1.1563858 -9.2310864 -29.865266 -389.41033 0 1474000 -389.41039 -389.41039 5.2873656 5.0496101 3.4896534 7.3228333 -389.41039 0 1474100 -389.41039 -389.41039 -0.84448724 -2.023957 -1.2684392 0.75893449 -389.41039 0 1474200 -389.41039 -389.41039 0.074786607 -2.0016578 0.90199946 1.3240181 -389.41039 0 1474300 -389.41039 -389.41039 -0.00041747436 0.0068686297 0.0013052546 -0.0094263073 -389.41039 0 1474400 -389.41039 -389.41039 -0.0037056421 -0.0029598912 -0.0038732168 -0.0042838183 -389.41039 0 1474500 -389.41039 -389.41039 -9.4596574e-05 -0.00013829095 -7.6075099e-05 -6.9423677e-05 -389.41039 0 1474600 -389.41039 -389.41039 -5.5295215e-09 -6.1584354e-09 -1.0008674e-08 -4.2145528e-10 -389.41039 0 1474700 -389.41039 -389.41039 8.8932004e-09 1.0785311e-08 1.2432628e-08 3.4616622e-09 -389.41039 0 1474800 -389.41039 -389.41039 6.2023117e-09 7.2217163e-09 6.0894757e-09 5.2957429e-09 -389.41039 0 1474851 -389.41039 -389.41039 -8.8922764e-09 -7.6089278e-09 -6.4840046e-09 -1.2583897e-08 -389.41039 0 Loop time of 0.862205 on 1 procs for 1045 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 = -389.40751548 -389.410391456 -389.410391456 Force two-norm initial, final = 0.619817 2.11083e-11 Force max component initial, final = 0.578371 1.51556e-11 Final line search alpha, max atom move = 1 1.51556e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67982 | 0.67982 | 0.67982 | 0.0 | 78.85 Neigh | 0.072497 | 0.072497 | 0.072497 | 0.0 | 8.41 Comm | 0.02931 | 0.02931 | 0.02931 | 0.0 | 3.40 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.11 Other | | 0.07941 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 175 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 : 1474851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474851 -389.44751 -389.44751 -189.65868 -155.33223 -76.412069 -337.23176 -389.44751 0 1474900 -389.4489 -389.4489 -0.17910965 -0.48138719 1.3474433 -1.4033851 -389.4489 0 1475000 -389.44895 -389.44895 0.22376019 0.34581693 0.16173087 0.16373278 -389.44895 0 1475100 -389.44895 -389.44895 0.11279282 0.13126526 0.10264497 0.10446822 -389.44895 0 1475200 -389.44895 -389.44895 0.0036124748 -0.041016527 0.02149608 0.030357872 -389.44895 0 1475300 -389.44895 -389.44895 -0.0014601586 0.00027432113 -0.0028827158 -0.0017720812 -389.44895 0 1475302 -389.44895 -389.44895 -2.2093457e-06 0.00028000112 0.00081512714 -0.0011017563 -389.44895 0 Loop time of 0.337586 on 1 procs for 451 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 = -389.44751245 -389.448945987 -389.448945987 Force two-norm initial, final = 0.467849 1.72033e-06 Force max component initial, final = 0.405929 1.3263e-06 Final line search alpha, max atom move = 1 1.3263e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27313 | 0.27313 | 0.27313 | 0.0 | 80.91 Neigh | 0.022146 | 0.022146 | 0.022146 | 0.0 | 6.56 Comm | 0.011276 | 0.011276 | 0.011276 | 0.0 | 3.34 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.03 Modify | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.11 Other | | 0.03057 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475302 -389.46305 -389.46305 -101.04257 -156.08364 -53.292575 -93.751499 -389.46305 0 1475400 -389.46315 -389.46315 5.2764785 7.3889581 4.7785026 3.6619748 -389.46315 0 1475500 -389.46315 -389.46315 0.20353396 0.16188893 0.28168439 0.16702856 -389.46315 0 1475600 -389.46315 -389.46315 0.0020246036 0.0074884478 -0.0002076612 -0.0012069759 -389.46315 0 1475700 -389.46315 -389.46315 -4.2425093e-06 3.5860525e-06 -1.3740866e-05 -2.5727148e-06 -389.46315 0 1475800 -389.46315 -389.46315 1.371966e-08 1.1350808e-08 2.33404e-07 -2.0359583e-07 -389.46315 0 1475900 -389.46315 -389.46315 -5.8762599e-09 1.8009715e-08 -2.179279e-08 -1.3845704e-08 -389.46315 0 1475915 -389.46315 -389.46315 -9.8598466e-09 -2.2695107e-08 -3.9195215e-09 -2.9649117e-09 -389.46315 0 Loop time of 0.463688 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.463045438 -389.463146996 -389.463146996 Force two-norm initial, final = 0.229847 2.82673e-11 Force max component initial, final = 0.187829 2.73109e-11 Final line search alpha, max atom move = 1 2.73109e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38352 | 0.38352 | 0.38352 | 0.0 | 82.71 Neigh | 0.021012 | 0.021012 | 0.021012 | 0.0 | 4.53 Comm | 0.014997 | 0.014997 | 0.014997 | 0.0 | 3.23 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.03 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.12 Other | | 0.0435 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475915 -389.45325 -389.45325 17.221181 -103.17912 4.8350619 150.0076 -389.45325 0 1476000 -389.45356 -389.45356 -0.78977587 1.624339 -2.534358 -1.4593087 -389.45356 0 1476100 -389.45356 -389.45356 -0.12036487 -0.0075125966 -0.22160573 -0.13197629 -389.45356 0 1476200 -389.45356 -389.45356 -0.016272518 -0.013463799 -0.015665559 -0.019688196 -389.45356 0 1476300 -389.45356 -389.45356 4.1344378e-05 -0.0034292425 0.0026427284 0.00091054728 -389.45356 0 1476400 -389.45356 -389.45356 1.0111484e-05 9.8144385e-06 1.113074e-05 9.3892722e-06 -389.45356 0 1476420 -389.45356 -389.45356 6.6863717e-06 6.3313136e-06 -1.3387193e-05 2.7114995e-05 -389.45356 0 Loop time of 0.387002 on 1 procs for 505 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 = -389.453252257 -389.453562867 -389.453562867 Force two-norm initial, final = 0.225799 3.72983e-08 Force max component initial, final = 0.180493 3.26196e-08 Final line search alpha, max atom move = 1 3.26196e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32345 | 0.32345 | 0.32345 | 0.0 | 83.58 Neigh | 0.012939 | 0.012939 | 0.012939 | 0.0 | 3.34 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.24 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.03 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.12 Other | | 0.03753 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476420 -389.42324 -389.42324 99.49386 -36.65844 46.753333 288.38669 -389.42324 0 1476500 -389.42428 -389.42428 5.3566428 1.5866454 8.5254645 5.9578184 -389.42428 0 1476600 -389.4243 -389.4243 -0.023492368 -0.0075795025 -0.043483868 -0.019413733 -389.4243 0 1476700 -389.4243 -389.4243 -0.0040366139 -0.012089568 0.0051700523 -0.0051903261 -389.4243 0 1476800 -389.4243 -389.4243 -4.1505391e-05 9.5323059e-05 -3.9451424e-05 -0.00018038781 -389.4243 0 1476900 -389.4243 -389.4243 -4.2460648e-06 4.6119871e-06 -1.6229407e-05 -1.1207748e-06 -389.4243 0 1477000 -389.4243 -389.4243 -5.1922958e-08 1.5035112e-07 -6.1479681e-08 -2.4464031e-07 -389.4243 0 1477100 -389.4243 -389.4243 2.7845481e-08 2.4904289e-08 4.3115804e-08 1.551635e-08 -389.4243 0 1477200 -389.4243 -389.4243 2.2871369e-09 3.0171858e-09 4.1186883e-09 -2.7446332e-10 -389.4243 0 1477229 -389.4243 -389.4243 1.6627213e-10 1.5550471e-09 -1.8797475e-10 -8.6825597e-10 -389.4243 0 Loop time of 0.617565 on 1 procs for 809 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423238924 -389.424299067 -389.424299067 Force two-norm initial, final = 0.370427 3.02064e-12 Force max component initial, final = 0.347003 1.87164e-12 Final line search alpha, max atom move = 1 1.87164e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52527 | 0.52527 | 0.52527 | 0.0 | 85.05 Neigh | 0.010768 | 0.010768 | 0.010768 | 0.0 | 1.74 Comm | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.16 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.03 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.12 Other | | 0.06112 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 24 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477229 -389.3786 -389.3786 132.73874 5.9939445 60.537157 331.68512 -389.3786 0 1477300 -389.38015 -389.38015 -15.03583 -8.7158134 -10.216324 -26.175352 -389.38015 0 1477400 -389.38015 -389.38015 -0.81705497 -1.2789795 -0.83313994 -0.33904544 -389.38015 0 1477500 -389.38015 -389.38015 -0.11876046 0.08233472 -0.31280358 -0.12581253 -389.38015 0 1477600 -389.38015 -389.38015 0.0728578 -0.021942869 0.01344624 0.22707003 -389.38015 0 1477700 -389.38015 -389.38015 -0.00028039655 0.0028499043 -0.013555338 0.0098642441 -389.38015 0 1477767 -389.38015 -389.38015 -0.00034706469 -0.0023479372 -0.00069416392 0.002000907 -389.38015 0 Loop time of 0.430352 on 1 procs for 538 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 = -389.378595079 -389.380153887 -389.380153887 Force two-norm initial, final = 0.429233 3.81791e-06 Force max component initial, final = 0.399148 2.82623e-06 Final line search alpha, max atom move = 1 2.82623e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35479 | 0.35479 | 0.35479 | 0.0 | 82.44 Neigh | 0.020419 | 0.020419 | 0.020419 | 0.0 | 4.74 Comm | 0.013959 | 0.013959 | 0.013959 | 0.0 | 3.24 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.12 Other | | 0.04059 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477767 -389.32404 -389.32404 115.49594 -17.092428 49.270691 314.30956 -389.32404 0 1477800 -389.32565 -389.32565 14.058875 20.253938 7.7339904 14.188697 -389.32565 0 1477900 -389.3257 -389.3257 0.75524918 1.1177838 0.37659549 0.77136826 -389.3257 0 1478000 -389.3257 -389.3257 1.3550294 0.98300959 0.13553354 2.9465449 -389.3257 0 1478100 -389.3257 -389.3257 1.4804955 1.07739 2.3954719 0.96862466 -389.3257 0 1478200 -389.3257 -389.3257 0.35229871 0.38295095 0.37194763 0.30199755 -389.3257 0 1478300 -389.3257 -389.3257 -0.0025139008 0.0087555201 0.0058276362 -0.022124859 -389.3257 0 1478400 -389.3257 -389.3257 -0.0025662492 -0.010203202 -0.0057704808 0.0082749357 -389.3257 0 1478500 -389.3257 -389.3257 -0.0010048247 -0.0031755572 0.00098609648 -0.00082501341 -389.3257 0 1478600 -389.3257 -389.3257 -1.4491579e-07 -6.150412e-07 -5.2229517e-08 2.3252334e-07 -389.3257 0 1478603 -389.3257 -389.3257 -1.1621063e-07 -9.2773691e-08 -1.8444279e-07 -7.1415401e-08 -389.3257 0 Loop time of 0.663259 on 1 procs for 836 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 = -389.324044665 -389.325700253 -389.325700253 Force two-norm initial, final = 0.411719 2.76014e-10 Force max component initial, final = 0.378295 2.22024e-10 Final line search alpha, max atom move = 1 2.22024e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55198 | 0.55198 | 0.55198 | 0.0 | 83.22 Neigh | 0.02644 | 0.02644 | 0.02644 | 0.0 | 3.99 Comm | 0.021155 | 0.021155 | 0.021155 | 0.0 | 3.19 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.03 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.11 Other | | 0.06274 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478603 -389.37988 -389.37988 -95.84142 -4.7960848 -21.8871 -260.84107 -389.37988 0 1478700 -389.38114 -389.38114 -1.0107804 -2.0126371 6.8224724 -7.8421765 -389.38114 0 1478800 -389.38114 -389.38114 -0.10840113 -0.3026142 -0.099997847 0.077408644 -389.38114 0 1478900 -389.38114 -389.38114 -0.028964621 0.042878719 -0.058805175 -0.070967408 -389.38114 0 1479000 -389.38114 -389.38114 0.003918714 0.0032457998 0.002347621 0.0061627212 -389.38114 0 1479100 -389.38114 -389.38114 0.0027653389 0.0026155135 0.0018147988 0.0038657042 -389.38114 0 1479200 -389.38114 -389.38114 0.00041468092 0.00040187118 0.00030154859 0.00054062298 -389.38114 0 1479300 -389.38114 -389.38114 9.2689761e-07 9.9748225e-07 1.1887509e-06 5.9445967e-07 -389.38114 0 1479400 -389.38114 -389.38114 -9.7941661e-10 -4.0692071e-10 4.6816409e-09 -7.21297e-09 -389.38114 0 1479418 -389.38114 -389.38114 8.9058872e-09 5.858315e-09 4.0724514e-09 1.6786895e-08 -389.38114 0 Loop time of 0.653226 on 1 procs for 815 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379877934 -389.381138597 -389.381138597 Force two-norm initial, final = 0.34005 2.52873e-11 Force max component initial, final = 0.313981 2.02092e-11 Final line search alpha, max atom move = 1 2.02092e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54658 | 0.54658 | 0.54658 | 0.0 | 83.67 Neigh | 0.021722 | 0.021722 | 0.021722 | 0.0 | 3.33 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 3.20 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.11 Other | | 0.06314 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479418 -389.32451 -389.32451 96.959216 -38.987513 59.861345 270.00382 -389.32451 0 1479500 -389.32578 -389.32578 -4.0567054 -8.780795 -3.1324044 -0.25691671 -389.32578 0 1479600 -389.32578 -389.32578 0.13384099 0.15589584 0.66754854 -0.42192142 -389.32578 0 1479700 -389.32578 -389.32578 0.18702362 -0.41498084 0.69042723 0.28562446 -389.32578 0 1479800 -389.32578 -389.32578 -0.017529742 0.14805898 -0.16794684 -0.032701369 -389.32578 0 1479900 -389.32578 -389.32578 0.00026055975 -0.0020581915 0.0026900966 0.00014977416 -389.32578 0 1480000 -389.32578 -389.32578 1.4667234e-07 2.166118e-06 -2.8064571e-06 1.0803561e-06 -389.32578 0 1480100 -389.32578 -389.32578 -1.6921505e-07 -1.1619894e-07 -1.4690972e-07 -2.4453649e-07 -389.32578 0 1480200 -389.32578 -389.32578 5.9680271e-10 5.8215832e-08 -9.0346121e-08 3.3920697e-08 -389.32578 0 1480206 -389.32578 -389.32578 -8.8725192e-10 -9.5443169e-08 6.7936861e-08 2.4844553e-08 -389.32578 0 Loop time of 0.603037 on 1 procs for 788 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 = -389.324513963 -389.325780661 -389.325780661 Force two-norm initial, final = 0.360899 1.44564e-10 Force max component initial, final = 0.324976 1.14899e-10 Final line search alpha, max atom move = 1 1.14899e-10 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50844 | 0.50844 | 0.50844 | 0.0 | 84.31 Neigh | 0.017665 | 0.017665 | 0.017665 | 0.0 | 2.93 Comm | 0.019146 | 0.019146 | 0.019146 | 0.0 | 3.17 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.11 Other | | 0.05695 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480206 -389.26971 -389.26971 133.73386 50.15752 34.416797 316.62727 -389.26971 0 1480300 -389.27108 -389.27108 1.8421345 2.4221936 1.4285566 1.6756534 -389.27108 0 1480400 -389.27108 -389.27108 -0.085669472 -0.09975434 -0.13222773 -0.025026345 -389.27108 0 1480500 -389.27108 -389.27108 -0.00017594934 0.00057712655 0.0017294484 -0.0028344229 -389.27108 0 1480600 -389.27108 -389.27108 -2.1288439e-05 -2.3511278e-06 -1.5921522e-05 -4.5592669e-05 -389.27108 0 1480700 -389.27108 -389.27108 8.58681e-08 8.9165309e-08 1.2371758e-07 4.4721412e-08 -389.27108 0 1480800 -389.27108 -389.27108 -1.3855037e-08 -4.4334659e-08 -1.7378291e-08 2.0147839e-08 -389.27108 0 1480847 -389.27108 -389.27108 1.2483734e-09 1.4982145e-09 1.4022159e-09 8.4468972e-10 -389.27108 0 Loop time of 0.494447 on 1 procs for 641 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 = -389.269710133 -389.271079526 -389.271079526 Force two-norm initial, final = 0.408716 3.50123e-12 Force max component initial, final = 0.381133 1.80368e-12 Final line search alpha, max atom move = 1 1.80368e-12 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41623 | 0.41623 | 0.41623 | 0.0 | 84.18 Neigh | 0.014961 | 0.014961 | 0.014961 | 0.0 | 3.03 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 3.15 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.12 Other | | 0.04699 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1480847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480847 -389.22204 -389.22204 168.09707 126.28658 25.698502 352.30612 -389.22204 0 1480900 -389.22322 -389.22322 0.72935777 -1.4207518 -1.6464973 5.2553224 -389.22322 0 1481000 -389.22326 -389.22326 0.69789346 -1.0271317 1.7146361 1.406176 -389.22326 0 1481100 -389.22326 -389.22326 0.32566358 0.30908217 0.32742337 0.34048521 -389.22326 0 1481200 -389.22326 -389.22326 -0.001267338 -0.3155593 0.037868621 0.27388867 -389.22326 0 1481300 -389.22326 -389.22326 -0.00019253758 -0.00028262597 -0.00022765446 -6.7332321e-05 -389.22326 0 1481400 -389.22326 -389.22326 4.4134839e-07 2.5362706e-06 -8.2773359e-07 -3.8449187e-07 -389.22326 0 1481500 -389.22326 -389.22326 5.2983997e-09 8.5052583e-09 -1.7158987e-10 7.5615306e-09 -389.22326 0 1481544 -389.22326 -389.22326 2.1731261e-09 1.5935743e-09 2.5681548e-09 2.3576493e-09 -389.22326 0 Loop time of 0.554262 on 1 procs for 697 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 = -389.22203532 -389.223256255 -389.223256255 Force two-norm initial, final = 0.464334 5.60458e-12 Force max component initial, final = 0.42415 3.09315e-12 Final line search alpha, max atom move = 1 3.09315e-12 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46182 | 0.46182 | 0.46182 | 0.0 | 83.32 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 3.83 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 3.18 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.12 Other | | 0.05276 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481544 -389.18479 -389.18479 170.60438 146.55235 22.605714 342.65508 -389.18479 0 1481600 -389.1856 -389.1856 -5.9016764 -0.34041881 -9.4593742 -7.9052361 -389.1856 0 1481700 -389.18563 -389.18563 0.92784785 1.1582388 1.0210807 0.60422413 -389.18563 0 1481800 -389.18563 -389.18563 0.87999998 1.5498866 0.17955934 0.91055396 -389.18563 0 1481900 -389.18563 -389.18563 0.60722758 -1.0113455 2.7237573 0.1092709 -389.18563 0 1482000 -389.18563 -389.18563 0.0075018419 0.0075191774 0.0064908732 0.0084954751 -389.18563 0 1482100 -389.18563 -389.18563 0.0013893409 0.00081877754 0.0010378544 0.0023113907 -389.18563 0 1482200 -389.18563 -389.18563 1.5305274e-06 -1.7229371e-05 -3.4758403e-06 2.5296794e-05 -389.18563 0 1482300 -389.18563 -389.18563 8.1639005e-08 2.0780963e-06 -6.1609902e-07 -1.2170802e-06 -389.18563 0 1482309 -389.18563 -389.18563 -7.0700553e-07 -1.8549238e-06 1.0202499e-06 -1.2863427e-06 -389.18563 0 Loop time of 0.628816 on 1 procs for 765 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18478781 -389.18563467 -389.18563467 Force two-norm initial, final = 0.456015 3.0989e-09 Force max component initial, final = 0.412621 2.23388e-09 Final line search alpha, max atom move = 1 2.23388e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5194 | 0.5194 | 0.5194 | 0.0 | 82.60 Neigh | 0.028658 | 0.028658 | 0.028658 | 0.0 | 4.56 Comm | 0.020144 | 0.020144 | 0.020144 | 0.0 | 3.20 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.11 Other | | 0.05978 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 69 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482309 -389.15839 -389.15839 185.73005 173.6262 26.055747 357.50821 -389.15839 0 1482400 -389.15914 -389.15914 -1.1754309 -1.5855646 -4.5524199 2.6116919 -389.15914 0 1482500 -389.15914 -389.15914 -0.32559669 -0.55575219 -0.29751829 -0.12351959 -389.15914 0 1482600 -389.15914 -389.15914 -1.1442734 -1.0027622 -1.2651631 -1.1648947 -389.15914 0 1482700 -389.15914 -389.15914 0.088697602 0.17559679 -0.080881224 0.17137724 -389.15914 0 1482800 -389.15914 -389.15914 -0.0019907262 -0.0026403188 -0.0018337724 -0.0014980875 -389.15914 0 1482900 -389.15914 -389.15914 -4.5295923e-05 -0.00010775087 -2.3838984e-05 -4.2979133e-06 -389.15914 0 1483000 -389.15914 -389.15914 -8.2453783e-06 -7.2423619e-06 -1.0035482e-05 -7.4582914e-06 -389.15914 0 1483100 -389.15914 -389.15914 1.8998397e-08 6.6369949e-08 -3.5299988e-08 2.592523e-08 -389.15914 0 1483130 -389.15914 -389.15914 -1.5261873e-08 -1.9514539e-08 5.5670947e-08 -8.1942028e-08 -389.15914 0 Loop time of 0.664617 on 1 procs for 821 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.158388102 -389.159142247 -389.159142247 Force two-norm initial, final = 0.483716 1.22513e-10 Force max component initial, final = 0.430602 9.8689e-11 Final line search alpha, max atom move = 1 9.8689e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55569 | 0.55569 | 0.55569 | 0.0 | 83.61 Neigh | 0.023319 | 0.023319 | 0.023319 | 0.0 | 3.51 Comm | 0.021027 | 0.021027 | 0.021027 | 0.0 | 3.16 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.12 Other | | 0.0636 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483130 -389.1414 -389.1414 174.03071 128.56845 31.629286 361.8944 -389.1414 0 1483200 -389.14207 -389.14207 -1.4207214 -2.3306542 -3.1834457 1.2519357 -389.14207 0 1483300 -389.14208 -389.14208 -0.08623673 -0.12336475 -0.052162359 -0.083183079 -389.14208 0 1483400 -389.14208 -389.14208 -0.63570894 -0.22331643 -0.91740973 -0.76640067 -389.14208 0 1483500 -389.14208 -389.14208 0.11750602 0.061032958 0.17140116 0.12008392 -389.14208 0 1483536 -389.14208 -389.14208 0.00027195895 0.023547702 -0.0038988525 -0.018832973 -389.14208 0 Loop time of 0.325496 on 1 procs for 406 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 = -389.141404554 -389.142079085 -389.142079085 Force two-norm initial, final = 0.466916 7.58666e-05 Force max component initial, final = 0.435987 2.83732e-05 Final line search alpha, max atom move = 1 2.83732e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26402 | 0.26402 | 0.26402 | 0.0 | 81.11 Neigh | 0.01934 | 0.01934 | 0.01934 | 0.0 | 5.94 Comm | 0.010758 | 0.010758 | 0.010758 | 0.0 | 3.31 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.11 Other | | 0.03091 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 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 : 1483536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483536 -389.13277 -389.13277 146.29802 42.498852 29.468711 366.92651 -389.13277 0 1483600 -389.1334 -389.1334 -15.189675 -5.3009496 -34.232085 -6.0359909 -389.1334 0 1483700 -389.13342 -389.13342 0.0032858341 0.11304166 0.44713461 -0.55031876 -389.13342 0 1483800 -389.13342 -389.13342 -0.45650701 -0.47661924 -0.45063936 -0.44226245 -389.13342 0 1483900 -389.13342 -389.13342 -0.038242591 -0.038134692 -0.036900005 -0.039693075 -389.13342 0 1484000 -389.13342 -389.13342 8.1073904e-06 2.7174919e-05 -1.2734002e-05 9.881254e-06 -389.13342 0 1484100 -389.13342 -389.13342 -3.751248e-07 3.5326847e-06 8.5285492e-07 -5.510914e-06 -389.13342 0 1484200 -389.13342 -389.13342 1.9072034e-10 -3.0386775e-09 5.2235012e-10 3.0884884e-09 -389.13342 0 1484252 -389.13342 -389.13342 -8.6048354e-09 -6.9669407e-09 -9.564198e-09 -9.2833674e-09 -389.13342 0 Loop time of 0.575082 on 1 procs for 716 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.132766419 -389.133420762 -389.133420762 Force two-norm initial, final = 0.448643 1.83387e-11 Force max component initial, final = 0.442147 1.15287e-11 Final line search alpha, max atom move = 1 1.15287e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47878 | 0.47878 | 0.47878 | 0.0 | 83.25 Neigh | 0.02191 | 0.02191 | 0.02191 | 0.0 | 3.81 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 3.32 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.11 Other | | 0.0545 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484252 -389.13327 -389.13327 117.09664 -23.741268 35.675145 339.35605 -389.13327 0 1484300 -389.13379 -389.13379 -0.17775341 -1.4945358 -0.062459406 1.023735 -389.13379 0 1484400 -389.13383 -389.13383 -0.68789649 -0.70531048 -0.78510103 -0.57327796 -389.13383 0 1484500 -389.13383 -389.13383 0.024263186 0.03467421 0.0054216755 0.032693672 -389.13383 0 1484600 -389.13383 -389.13383 0.0014507099 0.011512383 -0.02401058 0.016850327 -389.13383 0 1484700 -389.13383 -389.13383 6.1359889e-05 4.9535151e-05 4.5983186e-05 8.8561331e-05 -389.13383 0 1484800 -389.13383 -389.13383 9.3304489e-08 3.8209208e-08 1.7300688e-07 6.8697381e-08 -389.13383 0 1484900 -389.13383 -389.13383 -8.0994187e-10 8.2121484e-10 -2.014236e-09 -1.2368044e-09 -389.13383 0 1484919 -389.13383 -389.13383 7.5476431e-10 -3.9761665e-10 4.1561262e-12 2.6577534e-09 -389.13383 0 Loop time of 0.544797 on 1 procs for 667 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.133271023 -389.13382748 -389.13382748 Force two-norm initial, final = 0.41396 3.70041e-12 Force max component initial, final = 0.409002 3.20248e-12 Final line search alpha, max atom move = 1 3.20248e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45377 | 0.45377 | 0.45377 | 0.0 | 83.29 Neigh | 0.020273 | 0.020273 | 0.020273 | 0.0 | 3.72 Comm | 0.018066 | 0.018066 | 0.018066 | 0.0 | 3.32 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.12 Other | | 0.05192 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1484919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484919 -389.14429 -389.14429 96.535546 -49.708029 52.290271 287.0244 -389.14429 0 1485000 -389.14467 -389.14467 -5.3176696 -3.2500093 -11.72176 -0.98123988 -389.14467 0 1485100 -389.14468 -389.14468 -1.2793579 -2.8836701 0.5797455 -1.5341492 -389.14468 0 1485200 -389.14469 -389.14469 -0.8299607 -1.3237297 0.49789005 -1.6640424 -389.14469 0 1485300 -389.14469 -389.14469 -0.02598672 0.18360808 0.30225496 -0.5638232 -389.14469 0 1485400 -389.14469 -389.14469 0.0092160608 0.040354913 0.010518242 -0.023224973 -389.14469 0 1485500 -389.14469 -389.14469 -5.4210876e-05 -0.00031844082 -0.000190904 0.00034671218 -389.14469 0 1485600 -389.14469 -389.14469 -3.6828095e-07 -1.5644371e-06 -2.2166229e-06 2.6762171e-06 -389.14469 0 1485700 -389.14469 -389.14469 -9.6700408e-09 -1.6195993e-07 2.0765994e-07 -7.4710133e-08 -389.14469 0 1485746 -389.14469 -389.14469 2.2488485e-08 2.957908e-08 1.8630065e-08 1.9256311e-08 -389.14469 0 Loop time of 0.651487 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.144292224 -389.144694887 -389.144694887 Force two-norm initial, final = 0.358488 5.28109e-11 Force max component initial, final = 0.345985 3.5666e-11 Final line search alpha, max atom move = 1 3.5666e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54199 | 0.54199 | 0.54199 | 0.0 | 83.19 Neigh | 0.026448 | 0.026448 | 0.026448 | 0.0 | 4.06 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 3.33 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.06047 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 64 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485746 -389.16395 -389.16395 40.657791 -106.77039 60.771326 167.97243 -389.16395 0 1485800 -389.1642 -389.1642 -0.55500613 -15.104402 -0.77938959 14.218773 -389.1642 0 1485900 -389.16422 -389.16422 -0.090717311 -0.24906835 -0.21428344 0.19119985 -389.16422 0 1486000 -389.16422 -389.16422 -0.079870378 -0.065808646 -0.12395246 -0.049850031 -389.16422 0 1486100 -389.16422 -389.16422 -0.0014307257 -0.0073933292 0.0073899965 -0.0042888444 -389.16422 0 1486200 -389.16422 -389.16422 -6.2661833e-06 0.00010082716 0.00012170604 -0.00024133175 -389.16422 0 1486300 -389.16422 -389.16422 -6.1156474e-08 -5.7783205e-08 -5.4136426e-08 -7.1549791e-08 -389.16422 0 1486400 -389.16422 -389.16422 -2.2156309e-10 -2.3530591e-09 -3.8819519e-09 5.5703217e-09 -389.16422 0 1486406 -389.16422 -389.16422 -5.2554504e-09 -5.0575044e-09 8.8241352e-11 -1.0797088e-08 -389.16422 0 Loop time of 0.534359 on 1 procs for 660 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 = -389.163946392 -389.164218704 -389.164218704 Force two-norm initial, final = 0.25637 1.53698e-11 Force max component initial, final = 0.202504 1.30145e-11 Final line search alpha, max atom move = 1 1.30145e-11 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44823 | 0.44823 | 0.44823 | 0.0 | 83.88 Neigh | 0.016315 | 0.016315 | 0.016315 | 0.0 | 3.05 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 3.32 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.03 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.11 Other | | 0.0513 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486406 -389.18998 -389.18998 -2.0562292 -120.2248 61.669074 52.387041 -389.18998 0 1486500 -389.1904 -389.1904 -0.010513502 0.071339177 -0.0457014 -0.057178282 -389.1904 0 1486600 -389.1904 -389.1904 -0.00016297497 0.00028014261 -0.00016164516 -0.00060742234 -389.1904 0 1486700 -389.1904 -389.1904 -6.4315733e-06 -4.3796138e-05 9.5835433e-06 1.4917874e-05 -389.1904 0 1486800 -389.1904 -389.1904 4.411257e-07 3.8242448e-07 4.5750678e-07 4.8344584e-07 -389.1904 0 1486900 -389.1904 -389.1904 2.665521e-08 9.3360072e-08 -2.3408542e-08 1.0014099e-08 -389.1904 0 1486943 -389.1904 -389.1904 -3.0226941e-09 -4.2310306e-09 -2.0564015e-09 -2.7806503e-09 -389.1904 0 Loop time of 0.503602 on 1 procs for 537 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.189977951 -389.190397022 -389.190397022 Force two-norm initial, final = 0.190762 8.30671e-12 Force max component initial, final = 0.144948 5.10214e-12 Final line search alpha, max atom move = 1 5.10214e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42696 | 0.42696 | 0.42696 | 0.0 | 84.78 Neigh | 0.0061688 | 0.0061688 | 0.0061688 | 0.0 | 1.22 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 3.30 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.12 Other | | 0.05315 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 11 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486943 -389.22133 -389.22133 -42.967904 -124.34274 53.996046 -58.557015 -389.22133 0 1487000 -389.22207 -389.22207 -2.17595 0.6163154 -5.5153138 -1.6288515 -389.22207 0 1487100 -389.22207 -389.22207 -0.11860159 -0.17873373 -0.076787875 -0.10028315 -389.22207 0 1487200 -389.22207 -389.22207 -0.2868245 -0.19348121 -0.34435789 -0.3226344 -389.22207 0 1487300 -389.22207 -389.22207 -0.34404646 -0.63366394 0.017561593 -0.41603703 -389.22207 0 1487400 -389.22207 -389.22207 -0.0010931318 -0.0011466469 -0.0010066958 -0.0011260526 -389.22207 0 1487500 -389.22207 -389.22207 -2.0454759e-07 -3.8513089e-07 -4.8907156e-07 2.6055968e-07 -389.22207 0 1487600 -389.22207 -389.22207 5.4155174e-08 1.5455837e-07 1.0315475e-08 -2.4083245e-09 -389.22207 0 1487700 -389.22207 -389.22207 4.5829026e-09 4.5993242e-09 7.2982599e-09 1.8511236e-09 -389.22207 0 1487721 -389.22207 -389.22207 -2.7905973e-10 4.206787e-10 -7.9644696e-10 -4.6141094e-10 -389.22207 0 Loop time of 0.729412 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.221334564 -389.222074853 -389.222074853 Force two-norm initial, final = 0.201655 1.78625e-12 Force max component initial, final = 0.149908 9.59947e-13 Final line search alpha, max atom move = 1 9.59947e-13 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62016 | 0.62016 | 0.62016 | 0.0 | 85.02 Neigh | 0.0077074 | 0.0077074 | 0.0077074 | 0.0 | 1.06 Comm | 0.023662 | 0.023662 | 0.023662 | 0.0 | 3.24 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.03 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.14 Other | | 0.07668 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487721 -389.25463 -389.25463 -66.791675 -104.44528 28.007121 -123.93686 -389.25463 0 1487800 -389.25548 -389.25548 -4.3194723 1.8672603 -2.5369386 -12.288739 -389.25548 0 1487900 -389.25548 -389.25548 0.13648864 0.54091055 -0.076280271 -0.055164343 -389.25548 0 1488000 -389.25548 -389.25548 -0.23313385 -0.20894829 -0.30414362 -0.18630965 -389.25548 0 1488100 -389.25548 -389.25548 0.0021789703 -0.019591705 0.028237122 -0.0021085062 -389.25548 0 1488200 -389.25548 -389.25548 4.7177469e-07 3.5529104e-05 -2.3325692e-05 -1.0788088e-05 -389.25548 0 1488284 -389.25548 -389.25548 3.6057681e-07 4.4913405e-07 4.8753235e-07 1.4506403e-07 -389.25548 0 Loop time of 0.553681 on 1 procs for 563 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254631174 -389.255479012 -389.255479012 Force two-norm initial, final = 0.218755 8.20509e-10 Force max component initial, final = 0.149404 5.87541e-10 Final line search alpha, max atom move = 1 5.87541e-10 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45128 | 0.45128 | 0.45128 | 0.0 | 81.50 Neigh | 0.026819 | 0.026819 | 0.026819 | 0.0 | 4.84 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 3.36 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.12 Other | | 0.05622 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488284 -389.2862 -389.2862 -70.184996 -66.99098 2.1308137 -145.69482 -389.2862 0 1488300 -389.28677 -389.28677 33.637034 0.80195071 11.125631 88.983519 -389.28677 0 1488400 -389.28688 -389.28688 -7.2579175 -8.8869072 -3.5136182 -9.3732272 -389.28688 0 1488500 -389.28688 -389.28688 -3.2483451 -3.1113276 -2.0866854 -4.5470223 -389.28688 0 1488600 -389.28688 -389.28688 -0.010625043 0.051403734 0.33681833 -0.42009719 -389.28688 0 1488700 -389.28688 -389.28688 -0.081245099 -0.0064938867 -0.17434848 -0.062892935 -389.28688 0 1488800 -389.28688 -389.28688 -0.0090428762 0.025832899 -0.019367729 -0.033593798 -389.28688 0 1488900 -389.28688 -389.28688 0.006498928 0.0044207381 0.0092396469 0.0058363989 -389.28688 0 1489000 -389.28688 -389.28688 -4.2935558e-05 0.0010618517 0.00065466524 -0.0018453236 -389.28688 0 1489100 -389.28688 -389.28688 1.3754573e-05 -3.1923194e-06 1.876792e-05 2.5688117e-05 -389.28688 0 1489200 -389.28688 -389.28688 -3.1576527e-09 -5.2185215e-09 -1.3376567e-08 9.1221304e-09 -389.28688 0 1489248 -389.28688 -389.28688 -9.9835869e-11 -9.2871714e-11 -4.7920526e-10 2.7256937e-10 -389.28688 0 Loop time of 0.889531 on 1 procs for 964 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 = -389.286202775 -389.28688176 -389.28688176 Force two-norm initial, final = 0.207039 3.11952e-12 Force max component initial, final = 0.175607 6.92973e-13 Final line search alpha, max atom move = 1 6.92973e-13 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7306 | 0.7306 | 0.7306 | 0.0 | 82.13 Neigh | 0.037755 | 0.037755 | 0.037755 | 0.0 | 4.24 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 3.28 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.03 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.12 Other | | 0.09063 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489248 -389.31243 -389.31243 -42.338598 10.139286 -13.520478 -123.6346 -389.31243 0 1489300 -389.31273 -389.31273 -2.0324791 -1.4679963 -1.7301909 -2.8992501 -389.31273 0 1489400 -389.31273 -389.31273 -3.0397961 -3.8025549 -1.1032971 -4.2135364 -389.31273 0 1489500 -389.31274 -389.31274 -0.73167457 -1.245664 -0.23254386 -0.71681584 -389.31274 0 1489600 -389.31274 -389.31274 -0.18719343 -1.1708969 4.892837 -4.2835204 -389.31274 0 1489700 -389.31274 -389.31274 0.29453317 0.46539079 0.070220134 0.3479886 -389.31274 0 1489800 -389.31274 -389.31274 0.065583661 0.10527864 0.032875031 0.05859731 -389.31274 0 1489900 -389.31274 -389.31274 0.0033827513 0.0067168623 -0.00094335376 0.0043747452 -389.31274 0 1489907 -389.31274 -389.31274 -0.026223928 0.030209806 -0.084814052 -0.024067538 -389.31274 0 Loop time of 0.653721 on 1 procs for 659 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.312428387 -389.312739258 -389.312739258 Force two-norm initial, final = 0.15654 0.000114315 Force max component initial, final = 0.148994 0.000102196 Final line search alpha, max atom move = 1 0.000102196 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53713 | 0.53713 | 0.53713 | 0.0 | 82.16 Neigh | 0.027922 | 0.027922 | 0.027922 | 0.0 | 4.27 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 3.24 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.03 Modify | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.12 Other | | 0.06655 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 51 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 : 1489907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489907 -389.32866 -389.32866 -3.8487715 90.384287 -12.298195 -89.632407 -389.32866 0 1490000 -389.32874 -389.32874 -1.0568059 -1.1397391 -1.0171038 -1.0135747 -389.32874 0 1490100 -389.32874 -389.32874 0.25428195 0.2411001 0.23730709 0.28443865 -389.32874 0 1490200 -389.32874 -389.32874 -6.3996615e-05 -0.00024539315 -8.3437393e-05 0.0001368407 -389.32874 0 1490300 -389.32874 -389.32874 4.5457262e-05 0.00013263461 7.0574719e-05 -6.6837545e-05 -389.32874 0 1490400 -389.32874 -389.32874 -1.1539524e-08 -7.5990405e-08 1.7872004e-08 2.3499828e-08 -389.32874 0 1490500 -389.32874 -389.32874 -8.2846474e-09 -6.8285127e-09 -1.3830034e-08 -4.1953958e-09 -389.32874 0 1490556 -389.32874 -389.32874 -6.8828872e-10 3.7551581e-10 -3.3812173e-09 9.4083529e-10 -389.32874 0 Loop time of 0.622819 on 1 procs for 649 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 = -389.328660273 -389.328738368 -389.328738368 Force two-norm initial, final = 0.15461 4.76172e-12 Force max component initial, final = 0.108911 4.07425e-12 Final line search alpha, max atom move = 1 4.07425e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52296 | 0.52296 | 0.52296 | 0.0 | 83.97 Neigh | 0.015107 | 0.015107 | 0.015107 | 0.0 | 2.43 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 3.16 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.12 Other | | 0.06417 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490556 -389.33065 -389.33065 23.32482 144.47149 -2.9559577 -71.541072 -389.33065 0 1490600 -389.33071 -389.33071 0.36913886 1.9544696 -0.82874486 -0.018308156 -389.33071 0 1490700 -389.33072 -389.33072 -0.061576205 -0.051837895 -0.086198914 -0.046691806 -389.33072 0 1490800 -389.33072 -389.33072 0.01662793 -0.0055921644 0.038748426 0.016727528 -389.33072 0 1490900 -389.33072 -389.33072 -0.008230356 -0.013313678 -0.0051884971 -0.0061888923 -389.33072 0 1490987 -389.33072 -389.33072 -7.3399184e-08 5.2494334e-06 -5.086507e-06 -3.8312396e-07 -389.33072 0 Loop time of 0.39867 on 1 procs for 431 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 = -389.330646669 -389.330715953 -389.330715953 Force two-norm initial, final = 0.195637 1.76819e-08 Force max component initial, final = 0.17408 6.3241e-09 Final line search alpha, max atom move = 1 6.3241e-09 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33851 | 0.33851 | 0.33851 | 0.0 | 84.91 Neigh | 0.0055556 | 0.0055556 | 0.0055556 | 0.0 | 1.39 Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 3.16 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.12 Other | | 0.04146 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490987 -389.31499 -389.31499 24.836325 139.08272 1.9266521 -66.500398 -389.31499 0 1491000 -389.31516 -389.31516 -0.047060508 -0.24629251 0.5257822 -0.42067121 -389.31516 0 1491100 -389.31517 -389.31517 0.51807916 1.0827834 0.92505338 -0.45359927 -389.31517 0 1491200 -389.31517 -389.31517 0.057887401 0.18074046 -0.26968778 0.26260952 -389.31517 0 1491300 -389.31517 -389.31517 0.017353717 0.041287501 0.026917331 -0.016143681 -389.31517 0 1491400 -389.31517 -389.31517 0.017158803 0.017455567 0.015550743 0.018470098 -389.31517 0 1491500 -389.31517 -389.31517 8.7668785e-05 0.0001240242 5.0924364e-05 8.8057787e-05 -389.31517 0 1491600 -389.31517 -389.31517 1.1065021e-08 -1.18449e-07 4.0142045e-08 1.1150202e-07 -389.31517 0 1491700 -389.31517 -389.31517 -5.0819673e-08 -5.8320822e-08 -5.0163336e-08 -4.397486e-08 -389.31517 0 1491704 -389.31517 -389.31517 -5.0642789e-09 2.6408589e-09 -2.4471526e-08 6.6378306e-09 -389.31517 0 Loop time of 0.664321 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 = -389.314988493 -389.315166699 -389.315166699 Force two-norm initial, final = 0.192033 3.21918e-11 Force max component initial, final = 0.167591 2.94891e-11 Final line search alpha, max atom move = 1 2.94891e-11 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 85.67 Neigh | 0.0036609 | 0.0036609 | 0.0036609 | 0.0 | 0.55 Comm | 0.020528 | 0.020528 | 0.020528 | 0.0 | 3.09 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.12 Other | | 0.07001 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491704 -389.27953 -389.27953 40.180141 102.10682 6.260225 12.173374 -389.27953 0 1491800 -389.28016 -389.28016 -0.013859641 -0.002642885 -0.016474683 -0.022461356 -389.28016 0 1491900 -389.28016 -389.28016 -0.0063624037 0.0026004055 -0.012240521 -0.0094470959 -389.28016 0 1492000 -389.28016 -389.28016 -1.0649845e-05 -0.00012285848 3.8535741e-05 5.23732e-05 -389.28016 0 1492100 -389.28016 -389.28016 7.8060353e-07 1.1320543e-06 5.391995e-07 6.7055677e-07 -389.28016 0 1492181 -389.28016 -389.28016 1.4857479e-09 -3.4490186e-09 1.0339675e-09 6.8722948e-09 -389.28016 0 Loop time of 0.458398 on 1 procs for 477 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 = -389.279531348 -389.280163926 -389.280163926 Force two-norm initial, final = 0.157778 2.02733e-11 Force max component initial, final = 0.12304 8.28202e-12 Final line search alpha, max atom move = 1 8.28202e-12 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38623 | 0.38623 | 0.38623 | 0.0 | 84.26 Neigh | 0.0092664 | 0.0092664 | 0.0092664 | 0.0 | 2.02 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 3.18 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.13 Other | | 0.04767 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492181 -389.22384 -389.22384 50.943459 45.354234 5.0613158 102.41483 -389.22384 0 1492200 -389.22524 -389.22524 10.851931 14.975377 7.2134003 10.367016 -389.22524 0 1492300 -389.22526 -389.22526 -0.34643431 -0.18918439 -0.58031113 -0.26980741 -389.22526 0 1492400 -389.22526 -389.22526 -0.5252938 -0.39886043 -0.9006939 -0.27632706 -389.22526 0 1492500 -389.22526 -389.22526 -0.025992733 -0.043043292 -0.034060636 -0.00087427244 -389.22526 0 1492600 -389.22526 -389.22526 -0.00023234787 -9.991539e-05 0.00045131516 -0.0010484434 -389.22526 0 1492700 -389.22526 -389.22526 -9.639306e-05 -4.4066599e-05 -0.00011577329 -0.00012933929 -389.22526 0 1492800 -389.22526 -389.22526 -4.3674665e-07 -1.4526328e-06 -1.6331825e-06 1.7755753e-06 -389.22526 0 1492900 -389.22526 -389.22526 6.6718843e-09 1.3950538e-08 1.8646244e-08 -1.258113e-08 -389.22526 0 1493000 -389.22526 -389.22526 3.9561349e-09 1.0685763e-08 1.5290443e-08 -1.4107801e-08 -389.22526 0 1493085 -389.22526 -389.22526 -7.1011208e-10 1.0520065e-09 -1.5439642e-09 -1.6383785e-09 -389.22526 0 Loop time of 0.849141 on 1 procs for 904 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 = -389.223842331 -389.225256814 -389.225256814 Force two-norm initial, final = 0.198942 4.51557e-12 Force max component initial, final = 0.12342 1.97443e-12 Final line search alpha, max atom move = 1 1.97443e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71474 | 0.71474 | 0.71474 | 0.0 | 84.17 Neigh | 0.018305 | 0.018305 | 0.018305 | 0.0 | 2.16 Comm | 0.026661 | 0.026661 | 0.026661 | 0.0 | 3.14 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.12 Other | | 0.0882 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 36 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 : 1493085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493085 -389.15022 -389.15022 36.261346 -46.059568 -9.6500469 164.49365 -389.15022 0 1493100 -389.15225 -389.15225 11.143912 9.1906282 18.074407 6.1667023 -389.15225 0 1493200 -389.15231 -389.15231 0.24415739 -0.059609067 0.051699207 0.74038204 -389.15231 0 1493300 -389.15231 -389.15231 0.23660131 0.50208897 -0.54706228 0.75477722 -389.15231 0 1493400 -389.15231 -389.15231 0.08209933 0.058526617 0.17250318 0.015268197 -389.15231 0 1493500 -389.15231 -389.15231 -0.00026798236 -0.00034825242 -0.00098001731 0.00052432264 -389.15231 0 1493600 -389.15231 -389.15231 -3.0594757e-06 -1.1586897e-05 2.5723829e-06 -1.6391298e-07 -389.15231 0 1493676 -389.15231 -389.15231 -1.0950274e-08 -6.8218645e-09 2.3904305e-09 -2.8419388e-08 -389.15231 0 Loop time of 0.567622 on 1 procs for 591 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.150218342 -389.152305554 -389.152305554 Force two-norm initial, final = 0.272604 6.19566e-11 Force max component initial, final = 0.198247 3.42479e-11 Final line search alpha, max atom move = 1 3.42479e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47498 | 0.47498 | 0.47498 | 0.0 | 83.68 Neigh | 0.015481 | 0.015481 | 0.015481 | 0.0 | 2.73 Comm | 0.017985 | 0.017985 | 0.017985 | 0.0 | 3.17 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.03 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.13 Other | | 0.0583 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 30 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493676 -389.06249 -389.06249 26.695575 -113.49676 -32.981184 226.56467 -389.06249 0 1493700 -389.06518 -389.06518 -1.366444 18.636607 0.66584287 -23.401782 -389.06518 0 1493800 -389.06522 -389.06522 0.49172235 0.56328356 -0.17562748 1.087511 -389.06522 0 1493900 -389.06522 -389.06522 1.0646775 1.3552518 0.99900325 0.83977759 -389.06522 0 1494000 -389.06522 -389.06522 -0.10393378 -0.073265181 -0.053822171 -0.18471399 -389.06522 0 1494100 -389.06522 -389.06522 -0.050304081 -0.038703951 -0.073241898 -0.038966393 -389.06522 0 1494129 -389.06522 -389.06522 4.5466481e-05 -0.00038005256 0.00088790798 -0.00037145598 -389.06522 0 Loop time of 0.442179 on 1 procs for 453 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.062491272 -389.065223303 -389.065223303 Force two-norm initial, final = 0.368362 1.55193e-06 Force max component initial, final = 0.273071 1.07018e-06 Final line search alpha, max atom move = 1 1.07018e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36159 | 0.36159 | 0.36159 | 0.0 | 81.78 Neigh | 0.021037 | 0.021037 | 0.021037 | 0.0 | 4.76 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 3.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.12 Other | | 0.0446 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1494129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494129 -388.96721 -388.96721 50.11832 -127.83855 -48.160278 326.35379 -388.96721 0 1494200 -388.97091 -388.97091 6.6680042 8.4176076 5.2316118 6.3547932 -388.97091 0 1494300 -388.97091 -388.97091 1.0734493 0.9916334 0.48956421 1.7391501 -388.97091 0 1494400 -388.97091 -388.97091 0.22267846 0.24402735 0.12012706 0.30388096 -388.97091 0 1494500 -388.97091 -388.97091 0.0026584104 -0.0014220756 -0.0073099614 0.016707268 -388.97091 0 1494600 -388.97091 -388.97091 8.9052952e-05 7.4786173e-05 0.00029159266 -9.9219974e-05 -388.97091 0 1494685 -388.97091 -388.97091 2.1975292e-05 4.3573924e-06 2.385437e-05 3.7714114e-05 -388.97091 0 Loop time of 0.517652 on 1 procs for 556 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.967211993 -388.970910969 -388.970910969 Force two-norm initial, final = 0.48201 6.38098e-08 Force max component initial, final = 0.39337 4.54485e-08 Final line search alpha, max atom move = 1 4.54485e-08 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42972 | 0.42972 | 0.42972 | 0.0 | 83.01 Neigh | 0.018321 | 0.018321 | 0.018321 | 0.0 | 3.54 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 3.20 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.13 Other | | 0.05229 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1494685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494685 -388.87343 -388.87343 96.752271 -87.76768 -45.857541 423.88203 -388.87343 0 1494700 -388.87742 -388.87742 15.499065 33.199255 33.583445 -20.285503 -388.87742 0 1494800 -388.87795 -388.87795 1.3793212 0.98189726 1.8846622 1.2714042 -388.87795 0 1494900 -388.87795 -388.87795 2.1468686 4.2338866 -0.16669552 2.3734146 -388.87795 0 1495000 -388.87795 -388.87795 0.40741321 0.84448164 -0.2262968 0.60405478 -388.87795 0 1495100 -388.87795 -388.87795 0.0072514929 -0.23948195 0.048304795 0.21293164 -388.87795 0 1495200 -388.87795 -388.87795 0.00062204294 0.00077782723 0.00066753747 0.00042076413 -388.87795 0 1495295 -388.87795 -388.87795 -3.8074969e-05 2.1060136e-06 -7.3133228e-05 -4.3197693e-05 -388.87795 0 Loop time of 0.570612 on 1 procs for 610 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 = -388.873431173 -388.877954314 -388.877954314 Force two-norm initial, final = 0.573917 1.67387e-07 Force max component initial, final = 0.510998 8.81908e-08 Final line search alpha, max atom move = 1 8.81908e-08 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46923 | 0.46923 | 0.46923 | 0.0 | 82.23 Neigh | 0.026497 | 0.026497 | 0.026497 | 0.0 | 4.64 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.05586 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 55 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495295 -388.78969 -388.78969 183.02167 43.125706 -9.3412962 515.28059 -388.78969 0 1495300 -388.79337 -388.79337 -81.220881 -50.921335 -50.649638 -142.09167 -388.79337 0 1495400 -388.79541 -388.79541 0.93803283 -1.3639035 6.1237947 -1.9457927 -388.79541 0 1495500 -388.79542 -388.79542 0.95440014 1.1901824 -0.15878853 1.8318065 -388.79542 0 1495600 -388.79542 -388.79542 1.3295501 2.9198048 1.3719681 -0.30312273 -388.79542 0 1495700 -388.79542 -388.79542 0.088233904 0.16320147 0.19175125 -0.090251014 -388.79542 0 1495800 -388.79542 -388.79542 0.0035870511 -0.034526718 -0.038371923 0.083659793 -388.79542 0 1495900 -388.79542 -388.79542 -0.00041248867 -8.8995285e-05 -0.0021246843 0.00097621356 -388.79542 0 1496000 -388.79542 -388.79542 8.0934195e-06 -0.00024207528 -0.00015101814 0.00041737368 -388.79542 0 1496100 -388.79542 -388.79542 3.659631e-06 2.0554698e-06 4.9960651e-06 3.9273579e-06 -388.79542 0 1496200 -388.79542 -388.79542 9.2633524e-08 7.8935757e-08 1.0420463e-07 9.4760189e-08 -388.79542 0 1496280 -388.79542 -388.79542 -1.6958918e-09 -2.0390351e-10 -2.2123696e-09 -2.6714022e-09 -388.79542 0 Loop time of 0.804695 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 = -388.789687435 -388.795418885 -388.795418885 Force two-norm initial, final = 0.66635 4.45941e-12 Force max component initial, final = 0.621353 3.22089e-12 Final line search alpha, max atom move = 1 3.22089e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67207 | 0.67207 | 0.67207 | 0.0 | 83.52 Neigh | 0.030051 | 0.030051 | 0.030051 | 0.0 | 3.73 Comm | 0.025167 | 0.025167 | 0.025167 | 0.0 | 3.13 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.12 Other | | 0.07624 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 76 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496280 -388.725 -388.725 250.05006 204.95409 16.648014 528.54808 -388.725 0 1496300 -388.73005 -388.73005 -36.256397 -21.382893 -50.114948 -37.27135 -388.73005 0 1496400 -388.73099 -388.73099 -0.68907364 0.47626171 -0.93627979 -1.6072029 -388.73099 0 1496500 -388.731 -388.731 0.3368353 0.36521436 0.16415205 0.48113951 -388.731 0 1496600 -388.731 -388.731 0.96016144 0.55153075 1.3081497 1.0208039 -388.731 0 1496700 -388.731 -388.731 0.089751074 -0.064703001 0.35850736 -0.024551138 -388.731 0 1496800 -388.731 -388.731 -0.0048217313 -0.0089532584 0.0062794379 -0.011791373 -388.731 0 1496900 -388.731 -388.731 -0.013152248 -0.014677317 -0.01395072 -0.010828706 -388.731 0 1497000 -388.731 -388.731 -4.1298685e-06 0.00032278145 -0.00036852771 3.3356663e-05 -388.731 0 1497040 -388.731 -388.731 3.5763968e-06 2.7472286e-06 -2.0528169e-06 1.0034779e-05 -388.731 0 Loop time of 0.606898 on 1 procs for 760 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 = -388.725000016 -388.730997967 -388.730997967 Force two-norm initial, final = 0.717482 2.53053e-07 Force max component initial, final = 0.637687 5.97774e-08 Final line search alpha, max atom move = 1 5.97774e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50099 | 0.50099 | 0.50099 | 0.0 | 82.55 Neigh | 0.029909 | 0.029909 | 0.029909 | 0.0 | 4.93 Comm | 0.019447 | 0.019447 | 0.019447 | 0.0 | 3.20 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.11 Other | | 0.05572 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 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 : 1497040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497040 -388.67963 -388.67963 237.78238 255.01796 4.2995629 454.02962 -388.67963 0 1497100 -388.68413 -388.68413 59.637245 51.8473 73.68991 53.374525 -388.68413 0 1497200 -388.68482 -388.68482 -4.2196587 -13.768731 -4.3617674 5.4715226 -388.68482 0 1497300 -388.68483 -388.68483 2.357277 2.5319309 2.7423433 1.7975566 -388.68483 0 1497400 -388.68483 -388.68483 -0.52146869 -1.8789547 -0.45705791 0.77160659 -388.68483 0 1497500 -388.68483 -388.68483 -0.66314573 -0.3986764 -0.67413702 -0.91662375 -388.68483 0 1497600 -388.68483 -388.68483 -0.14704695 -0.17224516 -0.043795288 -0.22510039 -388.68483 0 1497700 -388.68483 -388.68483 -0.053619612 0.0030739476 -0.056218863 -0.10771392 -388.68483 0 1497741 -388.68483 -388.68483 0.0072329505 0.0045084324 0.031723411 -0.014532991 -388.68483 0 Loop time of 0.601614 on 1 procs for 701 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.679628415 -388.684833394 -388.684833394 Force two-norm initial, final = 0.652564 4.42091e-05 Force max component initial, final = 0.54818 3.83408e-05 Final line search alpha, max atom move = 1 3.83408e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45466 | 0.45466 | 0.45466 | 0.0 | 75.57 Neigh | 0.074597 | 0.074597 | 0.074597 | 0.0 | 12.40 Comm | 0.020845 | 0.020845 | 0.020845 | 0.0 | 3.46 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00062156 | 0.00062156 | 0.00062156 | 0.0 | 0.10 Other | | 0.05074 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 182 Dangerous builds = 118 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497741 -388.64987 -388.64987 193.63294 240.21604 -25.466986 366.14975 -388.64987 0 1497800 -388.65396 -388.65396 -1.5329391 2.7649433 12.11236 -19.476121 -388.65396 0 1497900 -388.65417 -388.65417 -10.18481 -14.490133 -15.251155 -0.81314075 -388.65417 0 1498000 -388.65424 -388.65424 6.5779851 11.875899 14.383275 -6.5252187 -388.65424 0 1498100 -388.65425 -388.65425 -0.35211549 -0.45434987 -0.48307 -0.1189266 -388.65425 0 1498200 -388.65426 -388.65426 -0.022048817 -0.031353736 -0.009886175 -0.02490654 -388.65426 0 1498300 -388.65426 -388.65426 -5.0457024e-05 -0.0004029997 -0.00010091645 0.00035254509 -388.65426 0 1498400 -388.65426 -388.65426 -0.00072052841 -0.00058613348 -0.00076594322 -0.00080950852 -388.65426 0 1498500 -388.65426 -388.65426 -2.6804891e-06 -2.8304215e-06 -2.8743839e-06 -2.3366619e-06 -388.65426 0 1498567 -388.65426 -388.65426 1.6171215e-09 5.2807551e-09 1.8361567e-09 -2.2655473e-09 -388.65426 0 Loop time of 0.84669 on 1 procs for 826 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 = -388.649870238 -388.65425636 -388.65425636 Force two-norm initial, final = 0.547356 2.05863e-11 Force max component initial, final = 0.442437 6.38551e-12 Final line search alpha, max atom move = 1 6.38551e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56677 | 0.56677 | 0.56677 | 0.0 | 66.94 Neigh | 0.18053 | 0.18053 | 0.18053 | 0.0 | 21.32 Comm | 0.032222 | 0.032222 | 0.032222 | 0.0 | 3.81 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.10 Other | | 0.06621 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 436 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498567 -388.63416 -388.63416 137.75325 226.92644 -50.194841 236.52815 -388.63416 0 1498600 -388.63638 -388.63638 -14.553629 -14.588518 -17.423358 -11.649011 -388.63638 0 1498700 -388.6367 -388.6367 7.9160804 6.1183835 6.247762 11.382096 -388.6367 0 1498800 -388.63675 -388.63675 21.523774 18.860247 24.048732 21.662344 -388.63675 0 1498900 -388.63689 -388.63689 7.9787042 7.6734128 7.1819977 9.0807021 -388.63689 0 1499000 -388.63691 -388.63691 -0.011849966 0.051635495 0.74377415 -0.83095954 -388.63691 0 1499100 -388.63691 -388.63691 0.42790621 0.23124858 0.52746651 0.52500354 -388.63691 0 1499200 -388.63691 -388.63691 -0.013087631 -0.034464775 0.056633534 -0.061431651 -388.63691 0 1499300 -388.63691 -388.63691 -0.0083822448 -0.0036910101 -0.021063828 -0.00039189601 -388.63691 0 1499400 -388.63691 -388.63691 -2.6462576e-05 -0.00010570855 1.2092666e-05 1.4228154e-05 -388.63691 0 1499500 -388.63691 -388.63691 -1.9945554e-07 4.3177398e-06 -6.7781495e-06 1.8620431e-06 -388.63691 0 1499600 -388.63691 -388.63691 -1.9799944e-08 5.5300893e-08 -2.8342169e-08 -8.6358556e-08 -388.63691 0 1499621 -388.63691 -388.63691 4.2208752e-08 1.7793352e-08 5.3541591e-08 5.5291312e-08 -388.63691 0 Loop time of 0.878917 on 1 procs for 1054 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.634155138 -388.636907639 -388.636907639 Force two-norm initial, final = 0.412454 1.22381e-10 Force max component initial, final = 0.286054 6.68658e-11 Final line search alpha, max atom move = 1 6.68658e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7018 | 0.7018 | 0.7018 | 0.0 | 79.85 Neigh | 0.06798 | 0.06798 | 0.06798 | 0.0 | 7.73 Comm | 0.028987 | 0.028987 | 0.028987 | 0.0 | 3.30 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.11 Other | | 0.07897 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 169 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 : 1499621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499621 -388.62881 -388.62881 63.229381 154.75279 -43.090033 78.025381 -388.62881 0 1499700 -388.62934 -388.62934 2.0048921 -0.69095746 1.7153752 4.9902584 -388.62934 0 1499800 -388.62935 -388.62935 -0.11496003 -0.19758299 -0.14681587 -0.00048123203 -388.62935 0 1499900 -388.62935 -388.62935 -0.27378697 -0.18844897 -0.52936222 -0.10354974 -388.62935 0 1500000 -388.62935 -388.62935 0.045211893 0.060378182 0.51432855 -0.43907105 -388.62935 0 1500100 -388.62935 -388.62935 0.0026702302 0.0042079616 0.0026009693 0.0012017596 -388.62935 0 1500200 -388.62935 -388.62935 0.0018608963 -6.4520609e-05 0.0022338765 0.0034133329 -388.62935 0 1500285 -388.62935 -388.62935 -0.00019400457 -0.00021577383 -0.00017014038 -0.00019609951 -388.62935 0 Loop time of 0.500643 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.628808154 -388.629350836 -388.629350836 Force two-norm initial, final = 0.221412 4.08982e-07 Force max component initial, final = 0.187286 2.61162e-07 Final line search alpha, max atom move = 1 2.61162e-07 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42576 | 0.42576 | 0.42576 | 0.0 | 85.04 Neigh | 0.011499 | 0.011499 | 0.011499 | 0.0 | 2.30 Comm | 0.015492 | 0.015492 | 0.015492 | 0.0 | 3.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.11 Other | | 0.04724 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1500285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500285 -388.6306 -388.6306 -24.794698 16.782745 -27.614972 -63.551867 -388.6306 0 1500300 -388.63062 -388.63062 -1.2789962 -2.5299074 -0.077189528 -1.2298917 -388.63062 0 1500400 -388.63064 -388.63064 0.043345249 -0.06457528 0.018454828 0.1761562 -388.63064 0 1500500 -388.63064 -388.63064 0.067780524 0.064763137 0.073544218 0.065034218 -388.63064 0 1500600 -388.63064 -388.63064 0.015830859 0.017540319 0.033301741 -0.003349482 -388.63064 0 1500700 -388.63064 -388.63064 0.00010830218 0.0022228055 -8.6688636e-05 -0.0018112103 -388.63064 0 1500800 -388.63064 -388.63064 3.6343229e-08 5.96776e-09 9.7308189e-08 5.7537368e-09 -388.63064 0 1500900 -388.63064 -388.63064 -5.7410049e-09 -4.6670507e-10 -1.5124703e-08 -1.6316069e-09 -388.63064 0 1501000 -388.63064 -388.63064 -2.4523184e-09 1.0940342e-09 -7.73287e-11 -8.3736607e-09 -388.63064 0 1501001 -388.63064 -388.63064 2.2810911e-09 3.1043647e-09 3.024028e-09 7.1488062e-10 -388.63064 0 Loop time of 0.538026 on 1 procs for 716 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630597222 -388.63063929 -388.63063929 Force two-norm initial, final = 0.0865684 6.26298e-12 Force max component initial, final = 0.0769357 3.7576e-12 Final line search alpha, max atom move = 1 3.7576e-12 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46252 | 0.46252 | 0.46252 | 0.0 | 85.97 Neigh | 0.0046725 | 0.0046725 | 0.0046725 | 0.0 | 0.87 Comm | 0.017514 | 0.017514 | 0.017514 | 0.0 | 3.26 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.03 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.11 Other | | 0.05256 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501001 -388.64047 -388.64047 -105.57511 -127.11173 -11.189375 -178.42424 -388.64047 0 1501100 -388.64136 -388.64136 13.193948 7.1072676 16.363455 16.111121 -388.64136 0 1501200 -388.64136 -388.64136 2.0920339 1.5738828 2.07897 2.6232489 -388.64136 0 1501300 -388.64137 -388.64137 1.5081374 2.4821624 1.3606721 0.6815776 -388.64137 0 1501400 -388.64137 -388.64137 0.04975569 0.19853732 0.11950936 -0.16877961 -388.64137 0 1501500 -388.64137 -388.64137 0.017878819 -0.024171776 0.045519053 0.03228918 -388.64137 0 1501553 -388.64137 -388.64137 -0.037830755 -0.035948187 -0.039668769 -0.03787531 -388.64137 0 Loop time of 0.445198 on 1 procs for 552 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.640469621 -388.641369877 -388.641369877 Force two-norm initial, final = 0.270046 8.13431e-05 Force max component initial, final = 0.215981 4.79944e-05 Final line search alpha, max atom move = 1 4.79944e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36185 | 0.36185 | 0.36185 | 0.0 | 81.28 Neigh | 0.026016 | 0.026016 | 0.026016 | 0.0 | 5.84 Comm | 0.015124 | 0.015124 | 0.015124 | 0.0 | 3.40 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.11 Other | | 0.0416 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 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 : 1501553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501553 -388.65937 -388.65937 -143.87676 -200.72187 6.9522552 -237.86065 -388.65937 0 1501600 -388.66105 -388.66105 -34.444572 -27.456002 -67.529669 -8.3480432 -388.66105 0 1501700 -388.66137 -388.66137 10.695352 15.447208 18.069935 -1.4310863 -388.66137 0 1501800 -388.66145 -388.66145 2.6299729 8.9674507 11.661004 -12.738536 -388.66145 0 1501900 -388.66147 -388.66147 1.2810845 1.8792146 2.705459 -0.74142004 -388.66147 0 1502000 -388.66147 -388.66147 0.099664656 0.011161225 0.24382418 0.044008566 -388.66147 0 1502100 -388.66147 -388.66147 -0.1885361 -0.37221959 -0.19098183 -0.0024068833 -388.66147 0 1502200 -388.66147 -388.66147 0.0058924629 -0.12660132 0.045857545 0.098421165 -388.66147 0 1502300 -388.66147 -388.66147 -0.022176713 -0.03787424 -0.064872964 0.036217064 -388.66147 0 1502400 -388.66147 -388.66147 0.0017735244 0.0022899348 0.0063023505 -0.0032717122 -388.66147 0 1502412 -388.66147 -388.66147 0.0001614981 0.00012780589 0.00017174271 0.00018494571 -388.66147 0 Loop time of 0.814273 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.659374206 -388.661468746 -388.661468746 Force two-norm initial, final = 0.386927 5.31284e-07 Force max component initial, final = 0.287813 2.23787e-07 Final line search alpha, max atom move = 1 2.23787e-07 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56298 | 0.56298 | 0.56298 | 0.0 | 69.14 Neigh | 0.15238 | 0.15238 | 0.15238 | 0.0 | 18.71 Comm | 0.032262 | 0.032262 | 0.032262 | 0.0 | 3.96 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.10 Other | | 0.0657 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 370 Dangerous builds = 290 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502412 -388.68749 -388.68749 -147.89329 -199.83907 13.325195 -257.166 -388.68749 0 1502500 -388.69025 -388.69025 -5.4101698 -0.12422074 3.1876664 -19.293955 -388.69025 0 1502600 -388.69025 -388.69025 2.7321951 2.3761133 2.862899 2.9575729 -388.69025 0 1502700 -388.69025 -388.69025 0.12250217 0.39837641 -0.15812093 0.12725104 -388.69025 0 1502800 -388.69025 -388.69025 0.62633172 0.77072819 0.5985943 0.50967267 -388.69025 0 1502900 -388.69025 -388.69025 0.0043593164 0.0024179507 0.0024899118 0.0081700867 -388.69025 0 1503000 -388.69025 -388.69025 0.00026322558 0.0012249501 -0.00047413823 3.88649e-05 -388.69025 0 1503100 -388.69025 -388.69025 9.1915387e-06 9.8791435e-06 8.2148779e-06 9.4805947e-06 -388.69025 0 1503200 -388.69025 -388.69025 -2.5122209e-09 7.591163e-09 -3.6130094e-09 -1.1514816e-08 -388.69025 0 1503289 -388.69025 -388.69025 -2.1418578e-08 -3.0817403e-08 2.0866723e-09 -3.5525004e-08 -388.69025 0 Loop time of 0.729951 on 1 procs for 877 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 = -388.687491026 -388.690254858 -388.690254858 Force two-norm initial, final = 0.409986 5.7042e-11 Force max component initial, final = 0.311006 4.29624e-11 Final line search alpha, max atom move = 1 4.29624e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60247 | 0.60247 | 0.60247 | 0.0 | 82.54 Neigh | 0.030592 | 0.030592 | 0.030592 | 0.0 | 4.19 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 3.34 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.11 Other | | 0.07152 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503289 -388.7251 -388.7251 -189.01556 -210.02191 -10.531855 -346.49293 -388.7251 0 1503300 -388.72766 -388.72766 269.093 327.84691 201.9808 277.4513 -388.72766 0 1503400 -388.72895 -388.72895 -3.0247527 0.80961948 -0.80025619 -9.0836214 -388.72895 0 1503500 -388.72896 -388.72896 2.1389601 0.12501043 1.2607769 5.031093 -388.72896 0 1503600 -388.72896 -388.72896 -0.06049681 -0.059324405 -0.095600366 -0.026565659 -388.72896 0 1503700 -388.72896 -388.72896 0.001208281 -0.00087162586 0.011805197 -0.0073087277 -388.72896 0 1503800 -388.72896 -388.72896 -9.0948577e-06 3.2229774e-05 0.0012779641 -0.0013374785 -388.72896 0 1503900 -388.72896 -388.72896 -1.5031181e-05 -3.5593662e-07 -1.3102371e-05 -3.1635233e-05 -388.72896 0 1504000 -388.72896 -388.72896 -7.2065622e-09 8.7158455e-09 -2.7730522e-08 -2.6050102e-09 -388.72896 0 1504029 -388.72896 -388.72896 2.9348815e-07 4.1583923e-07 1.5182502e-07 3.128002e-07 -388.72896 0 Loop time of 0.590943 on 1 procs for 740 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 = -388.725096586 -388.728964797 -388.728964797 Force two-norm initial, final = 0.508895 6.60679e-10 Force max component initial, final = 0.418806 5.0238e-10 Final line search alpha, max atom move = 1 5.0238e-10 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48475 | 0.48475 | 0.48475 | 0.0 | 82.03 Neigh | 0.029888 | 0.029888 | 0.029888 | 0.0 | 5.06 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 3.42 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.12 Other | | 0.05525 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504029 -388.77775 -388.77775 -257.26037 -224.70036 -36.081827 -510.99891 -388.77775 0 1504100 -388.78368 -388.78368 -14.255623 -46.507125 -15.5161 19.256355 -388.78368 0 1504200 -388.78389 -388.78389 1.7374059 1.0376707 4.3888519 -0.21430495 -388.78389 0 1504300 -388.78389 -388.78389 -1.0921431 -0.99350376 -0.6313718 -1.6515539 -388.78389 0 1504400 -388.7839 -388.7839 0.46338455 -0.37465966 1.0416274 0.72318595 -388.7839 0 1504500 -388.7839 -388.7839 0.0053720518 0.011153249 0.0075828496 -0.0026199436 -388.7839 0 1504554 -388.7839 -388.7839 0.0036420429 -0.013428495 0.0127725 0.011582124 -388.7839 0 Loop time of 0.435492 on 1 procs for 525 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.777748784 -388.783895361 -388.783895361 Force two-norm initial, final = 0.697923 2.83381e-05 Force max component initial, final = 0.617256 1.62103e-05 Final line search alpha, max atom move = 1 1.62103e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33932 | 0.33932 | 0.33932 | 0.0 | 77.92 Neigh | 0.041531 | 0.041531 | 0.041531 | 0.0 | 9.54 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 3.55 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.03864 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15440 ave 15440 max 15440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15440 Ave neighs/atom = 133.103 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504554 -388.85288 -388.85288 -290.47582 -151.99748 -46.667114 -672.76286 -388.85288 0 1504600 -388.85908 -388.85908 -55.321518 -32.657095 -86.645547 -46.661912 -388.85908 0 1504700 -388.86101 -388.86101 6.913044 8.4484476 21.448946 -9.1582616 -388.86101 0 1504800 -388.86112 -388.86112 -2.3156221 -5.2707579 -11.012429 9.3363202 -388.86112 0 1504900 -388.86114 -388.86114 4.722514 3.5508319 3.6844615 6.9322486 -388.86114 0 1505000 -388.86115 -388.86115 0.2981906 0.62082962 0.25363911 0.020103081 -388.86115 0 1505100 -388.86115 -388.86115 0.2879118 0.29599349 0.23086725 0.33687465 -388.86115 0 1505200 -388.86115 -388.86115 0.12969145 -0.63865281 0.60005474 0.42767241 -388.86115 0 1505300 -388.86115 -388.86115 0.0043225287 0.052143537 -0.017591976 -0.021583975 -388.86115 0 1505400 -388.86115 -388.86115 0.022093203 0.031034527 0.040412619 -0.0051675381 -388.86115 0 1505500 -388.86115 -388.86115 0.0042322602 0.0045136093 0.0068545285 0.0013286428 -388.86115 0 1505600 -388.86115 -388.86115 0.00030139318 0.00026053293 0.00047543167 0.00016821493 -388.86115 0 1505700 -388.86115 -388.86115 -1.1142047e-07 -1.8388691e-07 8.8126577e-07 -1.0316403e-06 -388.86115 0 1505800 -388.86115 -388.86115 6.5432579e-10 1.6629507e-10 1.3283124e-10 1.6638511e-09 -388.86115 0 1505824 -388.86115 -388.86115 -3.0884093e-10 6.3207531e-10 -5.2735521e-10 -1.0312429e-09 -388.86115 0 Loop time of 1.16367 on 1 procs for 1270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.852882102 -388.861146874 -388.861146874 Force two-norm initial, final = 0.862215 1.94296e-12 Force max component initial, final = 0.812025 1.24492e-12 Final line search alpha, max atom move = 1 1.24492e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8582 | 0.8582 | 0.8582 | 0.0 | 73.75 Neigh | 0.16099 | 0.16099 | 0.16099 | 0.0 | 13.83 Comm | 0.042939 | 0.042939 | 0.042939 | 0.0 | 3.69 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.10 Other | | 0.1001 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 369 Dangerous builds = 261 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505824 -388.9497 -388.9497 -242.0536 -25.252627 -9.8873385 -691.02083 -388.9497 0 1505900 -388.95693 -388.95693 -21.893267 -18.229755 0.18783377 -47.637881 -388.95693 0 1506000 -388.95705 -388.95705 -1.1372666 -0.4631959 -0.41920927 -2.5293945 -388.95705 0 1506100 -388.95705 -388.95705 1.1316983 0.7391163 1.6117329 1.0442457 -388.95705 0 1506200 -388.95705 -388.95705 -0.078352882 -0.0070826656 -0.22478794 -0.0031880438 -388.95705 0 1506300 -388.95705 -388.95705 -1.2582287e-05 -9.0551506e-05 -5.9477406e-05 0.00011228205 -388.95705 0 1506400 -388.95705 -388.95705 1.6243005e-06 -5.277348e-06 -4.0557066e-07 1.055582e-05 -388.95705 0 1506500 -388.95705 -388.95705 2.8738439e-08 3.8036138e-07 -1.839776e-07 -1.1016846e-07 -388.95705 0 1506597 -388.95705 -388.95705 -1.8734967e-08 -3.2424418e-08 4.4683657e-08 -6.8464139e-08 -388.95705 0 Loop time of 0.637881 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.94970286 -388.95704982 -388.95704982 Force two-norm initial, final = 0.865951 1.07082e-10 Force max component initial, final = 0.833427 8.26003e-11 Final line search alpha, max atom move = 1 8.26003e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51277 | 0.51277 | 0.51277 | 0.0 | 80.39 Neigh | 0.043342 | 0.043342 | 0.043342 | 0.0 | 6.79 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 3.43 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.05898 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 110 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 : 1506597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506597 -389.056 -389.056 -203.04921 31.911246 11.734924 -652.79379 -389.056 0 1506600 -389.05704 -389.05704 505.91011 263.42888 305.56865 948.73278 -389.05704 0 1506700 -389.06232 -389.06232 0.91251282 -1.7302662 -1.2524227 5.7202273 -389.06232 0 1506800 -389.06237 -389.06237 -2.1519448 -2.9042523 -2.2090187 -1.3425634 -389.06237 0 1506900 -389.06238 -389.06238 -0.22779869 0.53959553 -0.95292841 -0.27006319 -389.06238 0 1507000 -389.06238 -389.06238 -0.012552815 -0.56136473 -0.20270535 0.72641163 -389.06238 0 1507100 -389.06238 -389.06238 -0.00058993798 -0.003721699 0.0095397237 -0.0075878386 -389.06238 0 1507200 -389.06238 -389.06238 -0.00010783951 -9.4702356e-05 -0.00014530711 -8.3509065e-05 -389.06238 0 1507300 -389.06238 -389.06238 -2.914758e-07 -3.8429687e-07 -5.2301759e-07 3.2887063e-08 -389.06238 0 1507400 -389.06238 -389.06238 2.9305131e-10 -1.8739593e-09 3.4806232e-09 -7.2750995e-10 -389.06238 0 1507493 -389.06238 -389.06238 2.9271004e-09 6.831469e-09 1.0940059e-09 8.5582614e-10 -389.06238 0 Loop time of 0.683774 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.055996826 -389.062378637 -389.062378637 Force two-norm initial, final = 0.823415 1.03578e-11 Force max component initial, final = 0.78691 8.22976e-12 Final line search alpha, max atom move = 1 8.22976e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56288 | 0.56288 | 0.56288 | 0.0 | 82.32 Neigh | 0.033082 | 0.033082 | 0.033082 | 0.0 | 4.84 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 3.28 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.12 Other | | 0.0644 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 82 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507493 -389.16266 -389.16266 -178.9999 39.945083 6.6292159 -583.57401 -389.16266 0 1507500 -389.16631 -389.16631 4.9425438 19.457134 15.261371 -19.890873 -389.16631 0 1507600 -389.16767 -389.16767 -14.823067 -6.023062 -17.927717 -20.518422 -389.16767 0 1507700 -389.16774 -389.16774 -8.8182994 -1.8137435 -11.368466 -13.272689 -389.16774 0 1507800 -389.16776 -389.16776 0.51004307 1.1963355 1.0208416 -0.68704787 -389.16776 0 1507900 -389.16776 -389.16776 -1.1106409 -1.5439058 -1.325912 -0.46210504 -389.16776 0 1508000 -389.16776 -389.16776 -0.0018875121 0.049960148 -0.073069483 0.017446799 -389.16776 0 1508100 -389.16776 -389.16776 0.0024349527 0.0093366047 -0.0022350484 0.00020330191 -389.16776 0 1508200 -389.16776 -389.16776 -0.00033376232 -0.00034477271 -0.0003110101 -0.00034550416 -389.16776 0 1508300 -389.16776 -389.16776 4.2387099e-07 6.3746586e-07 1.6628176e-07 4.6786534e-07 -389.16776 0 1508400 -389.16776 -389.16776 3.0299765e-09 1.7869706e-08 -8.9666532e-09 1.8687703e-10 -389.16776 0 1508476 -389.16776 -389.16776 -3.2300384e-09 -2.7882404e-08 -2.8815276e-09 2.1073816e-08 -389.16776 0 Loop time of 0.802828 on 1 procs for 983 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 = -389.162658084 -389.167762696 -389.167762696 Force two-norm initial, final = 0.740409 4.28492e-11 Force max component initial, final = 0.703215 3.358e-11 Final line search alpha, max atom move = 1 3.358e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63236 | 0.63236 | 0.63236 | 0.0 | 78.77 Neigh | 0.068945 | 0.068945 | 0.068945 | 0.0 | 8.59 Comm | 0.027377 | 0.027377 | 0.027377 | 0.0 | 3.41 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.11 Other | | 0.07308 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 172 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508476 -389.26081 -389.26081 -197.32131 -3.8688598 -26.087985 -562.0071 -389.26081 0 1508500 -389.26514 -389.26514 -3.9685447 -36.282595 35.982421 -11.60546 -389.26514 0 1508600 -389.26543 -389.26543 -8.963081 -8.5263434 -0.57390263 -17.788997 -389.26543 0 1508700 -389.26545 -389.26545 0.014965937 -1.5903017 -5.4785756 7.1137751 -389.26545 0 1508800 -389.26545 -389.26545 0.78784231 0.93892341 1.3634223 0.06118124 -389.26545 0 1508900 -389.26545 -389.26545 -0.0926682 -0.06903042 -0.11059523 -0.098378952 -389.26545 0 1509000 -389.26545 -389.26545 -0.00013523086 0.00050618788 -0.00063007053 -0.00028180992 -389.26545 0 1509100 -389.26545 -389.26545 -3.3569714e-05 -0.00085950088 0.0010205852 -0.0002617935 -389.26545 0 1509200 -389.26545 -389.26545 2.0002966e-06 -1.9288607e-05 2.0161511e-05 5.1279859e-06 -389.26545 0 1509212 -389.26545 -389.26545 2.7271017e-07 2.9948692e-07 2.5792577e-07 2.6071783e-07 -389.26545 0 Loop time of 0.687376 on 1 procs for 736 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260809847 -389.265450995 -389.265450995 Force two-norm initial, final = 0.710815 3.88375e-09 Force max component initial, final = 0.677044 9.05747e-10 Final line search alpha, max atom move = 1 9.05747e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49907 | 0.49907 | 0.49907 | 0.0 | 72.61 Neigh | 0.10141 | 0.10141 | 0.10141 | 0.0 | 14.75 Comm | 0.025249 | 0.025249 | 0.025249 | 0.0 | 3.67 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.03 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.12 Other | | 0.06061 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1509212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509212 -389.34634 -389.34634 -234.53701 -89.202314 -57.717889 -556.69082 -389.34634 0 1509300 -389.35068 -389.35068 -1.1182187 7.0720326 0.53780334 -10.964492 -389.35068 0 1509400 -389.35069 -389.35069 -1.2042618 3.2017038 -4.6737387 -2.1407505 -389.35069 0 1509500 -389.35069 -389.35069 0.25877146 0.26738183 0.071026466 0.43790608 -389.35069 0 1509600 -389.35069 -389.35069 -0.29184922 -0.18082459 -0.12475858 -0.56996449 -389.35069 0 1509700 -389.35069 -389.35069 -0.00041708956 -0.00043197656 -0.00041046292 -0.00040882921 -389.35069 0 1509800 -389.35069 -389.35069 -3.6844324e-06 -2.751894e-06 -3.9013699e-06 -4.4000333e-06 -389.35069 0 1509900 -389.35069 -389.35069 -8.6032737e-08 -3.6546521e-08 -1.3579555e-07 -8.5756143e-08 -389.35069 0 1510000 -389.35069 -389.35069 -1.3359575e-08 -1.2643233e-08 -2.0988782e-08 -6.4467105e-09 -389.35069 0 1510094 -389.35069 -389.35069 1.989083e-09 1.2026403e-09 -3.5848999e-10 5.1230986e-09 -389.35069 0 Loop time of 0.684247 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346343901 -389.350689224 -389.350689224 Force two-norm initial, final = 0.71099 7.09328e-12 Force max component initial, final = 0.670449 6.17165e-12 Final line search alpha, max atom move = 1 6.17165e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56423 | 0.56423 | 0.56423 | 0.0 | 82.46 Neigh | 0.031951 | 0.031951 | 0.031951 | 0.0 | 4.67 Comm | 0.022311 | 0.022311 | 0.022311 | 0.0 | 3.26 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.11 Other | | 0.06484 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510094 -389.41581 -389.41581 -234.80596 -138.87608 -65.289362 -500.25244 -389.41581 0 1510100 -389.41799 -389.41799 7.04609 16.51298 35.105921 -30.480631 -389.41799 0 1510200 -389.41919 -389.41919 9.159599 10.221033 12.489993 4.7677709 -389.41919 0 1510300 -389.4192 -389.4192 -0.93594136 -1.0341651 -1.2615456 -0.51211341 -389.4192 0 1510400 -389.4192 -389.4192 1.2721045 1.2287429 1.160795 1.4267757 -389.4192 0 1510500 -389.4192 -389.4192 -0.0012783857 0.014577346 0.0089949876 -0.02740749 -389.4192 0 1510600 -389.4192 -389.4192 -5.2282051e-05 0.00058237731 -0.0001406039 -0.00059861956 -389.4192 0 1510700 -389.4192 -389.4192 6.5424577e-09 6.3180063e-09 1.646763e-08 -3.1582626e-09 -389.4192 0 1510800 -389.4192 -389.4192 6.9225252e-10 5.3409229e-09 -4.8279779e-09 1.5638125e-09 -389.4192 0 1510900 -389.4192 -389.4192 1.231891e-08 1.0211714e-08 1.0737624e-08 1.6007394e-08 -389.4192 0 1510921 -389.4192 -389.4192 2.8632762e-09 -1.205106e-08 -4.899112e-09 2.554e-08 -389.4192 0 Loop time of 0.639261 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.415807861 -389.419197196 -389.419197196 Force two-norm initial, final = 0.652325 3.50342e-11 Force max component initial, final = 0.602272 3.0755e-11 Final line search alpha, max atom move = 1 3.0755e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53176 | 0.53176 | 0.53176 | 0.0 | 83.18 Neigh | 0.023667 | 0.023667 | 0.023667 | 0.0 | 3.70 Comm | 0.020757 | 0.020757 | 0.020757 | 0.0 | 3.25 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.03 Modify | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.12 Other | | 0.06209 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510921 -389.46443 -389.46443 -189.48457 -168.48881 -51.986371 -347.97852 -389.46443 0 1511000 -389.46619 -389.46619 -0.82786601 -0.50703408 0.47943726 -2.4560012 -389.46619 0 1511100 -389.46619 -389.46619 -0.94975199 -0.064963608 -1.317031 -1.4672613 -389.46619 0 1511200 -389.46619 -389.46619 -0.079470062 -0.053957986 -0.24072325 0.056271054 -389.46619 0 1511300 -389.46619 -389.46619 0.022403706 0.025721831 0.014141647 0.027347638 -389.46619 0 1511400 -389.46619 -389.46619 -4.3900315e-05 -5.1156852e-05 -4.9792495e-05 -3.0751597e-05 -389.46619 0 1511500 -389.46619 -389.46619 1.758652e-08 2.0889567e-07 2.749582e-07 -4.310943e-07 -389.46619 0 1511600 -389.46619 -389.46619 3.8346995e-09 3.4629666e-09 4.2379401e-09 3.8031917e-09 -389.46619 0 1511609 -389.46619 -389.46619 -7.8055252e-09 -5.5301381e-10 -1.3374523e-08 -9.4890389e-09 -389.46619 0 Loop time of 0.527832 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464426468 -389.466192397 -389.466192397 Force two-norm initial, final = 0.485138 2.56485e-11 Force max component initial, final = 0.418803 1.60908e-11 Final line search alpha, max atom move = 1 1.60908e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.439 | 0.439 | 0.439 | 0.0 | 83.17 Neigh | 0.02029 | 0.02029 | 0.02029 | 0.0 | 3.84 Comm | 0.01715 | 0.01715 | 0.01715 | 0.0 | 3.25 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.11 Other | | 0.05067 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511609 -389.48845 -389.48845 -91.270461 -158.01273 -5.5318641 -110.26679 -389.48845 0 1511700 -389.48868 -389.48868 1.1361674 -1.6166288 -0.5279797 5.5531107 -389.48868 0 1511800 -389.48868 -389.48868 1.4050519 1.499817 2.5880053 0.12733327 -389.48868 0 1511900 -389.48868 -389.48868 0.083847233 0.48345215 -0.79934915 0.5674387 -389.48868 0 1512000 -389.48868 -389.48868 0.21902062 0.10307813 0.23776119 0.31622254 -389.48868 0 1512100 -389.48868 -389.48868 0.00087869851 0.0002071612 0.00095643054 0.0014725038 -389.48868 0 1512200 -389.48868 -389.48868 2.984696e-07 1.5826704e-06 -1.6709739e-06 9.8371237e-07 -389.48868 0 1512300 -389.48868 -389.48868 1.5703327e-07 2.4435929e-07 -1.5316351e-07 3.7990404e-07 -389.48868 0 1512400 -389.48868 -389.48868 -1.677986e-08 -7.4127927e-09 -2.9596031e-08 -1.3330757e-08 -389.48868 0 1512424 -389.48868 -389.48868 -3.2754121e-09 -1.5958971e-09 -5.1228543e-09 -3.1074848e-09 -389.48868 0 Loop time of 0.643884 on 1 procs for 815 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 = -389.488454157 -389.48868414 -389.48868414 Force two-norm initial, final = 0.236659 1.00126e-11 Force max component initial, final = 0.190122 6.16254e-12 Final line search alpha, max atom move = 1 6.16254e-12 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55013 | 0.55013 | 0.55013 | 0.0 | 85.44 Neigh | 0.0071318 | 0.0071318 | 0.0071318 | 0.0 | 1.11 Comm | 0.020481 | 0.020481 | 0.020481 | 0.0 | 3.18 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.06518 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512424 -389.48711 -389.48711 39.318282 -86.157117 54.033953 150.07801 -389.48711 0 1512500 -389.48734 -389.48734 0.85682625 0.86065685 0.93560473 0.77421718 -389.48734 0 1512600 -389.48734 -389.48734 0.74002762 0.59233387 0.93694487 0.69080411 -389.48734 0 1512700 -389.48734 -389.48734 -0.0014040204 0.0063971292 -0.0011898143 -0.0094193761 -389.48734 0 1512800 -389.48734 -389.48734 3.0872938e-05 8.0761761e-05 -6.2656594e-05 7.4513646e-05 -389.48734 0 1512900 -389.48734 -389.48734 2.2518352e-08 1.659178e-06 -5.6106696e-08 -1.5355162e-06 -389.48734 0 1513000 -389.48734 -389.48734 -8.5957769e-11 5.1670689e-10 5.2254065e-10 -1.2971208e-09 -389.48734 0 1513039 -389.48734 -389.48734 -1.5825394e-10 -8.89006e-11 5.5880624e-10 -9.4466746e-10 -389.48734 0 Loop time of 0.459329 on 1 procs for 615 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.487110373 -389.487342411 -389.487342411 Force two-norm initial, final = 0.222217 2.21077e-12 Force max component initial, final = 0.180553 1.13634e-12 Final line search alpha, max atom move = 1 1.13634e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39089 | 0.39089 | 0.39089 | 0.0 | 85.10 Neigh | 0.0080183 | 0.0080183 | 0.0080183 | 0.0 | 1.75 Comm | 0.014588 | 0.014588 | 0.014588 | 0.0 | 3.18 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.12 Other | | 0.04517 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513039 -389.46487 -389.46487 109.60578 -27.796984 83.55745 273.05688 -389.46487 0 1513100 -389.46569 -389.46569 -3.8491984 -2.9946579 -7.0446797 -1.5082577 -389.46569 0 1513200 -389.4657 -389.4657 -0.21638028 -0.14944935 -0.34202943 -0.15766206 -389.4657 0 1513300 -389.4657 -389.4657 0.50409421 0.36750192 0.59970559 0.5450751 -389.4657 0 1513400 -389.4657 -389.4657 0.0076711031 0.0097130315 0.017350117 -0.0040498397 -389.4657 0 1513427 -389.4657 -389.4657 -0.027888993 -0.034648274 -0.015255886 -0.033762819 -389.4657 0 Loop time of 0.323762 on 1 procs for 388 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464865254 -389.465701285 -389.465701285 Force two-norm initial, final = 0.357541 6.2389e-05 Force max component initial, final = 0.328519 4.16979e-05 Final line search alpha, max atom move = 1 4.16979e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26277 | 0.26277 | 0.26277 | 0.0 | 81.16 Neigh | 0.018251 | 0.018251 | 0.018251 | 0.0 | 5.64 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 3.34 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.12 Other | | 0.03145 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1513427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513427 -389.42672 -389.42672 140.66147 12.098019 92.796988 317.0894 -389.42672 0 1513500 -389.42802 -389.42802 1.5832709 -1.3799074 2.5119485 3.6177715 -389.42802 0 1513600 -389.42802 -389.42802 -0.057750057 -0.09237243 -0.049976301 -0.030901441 -389.42802 0 1513700 -389.42802 -389.42802 0.067783706 0.054221982 0.088028634 0.061100503 -389.42802 0 1513800 -389.42802 -389.42802 -0.0018228021 -0.019917908 0.013588884 0.00086061729 -389.42802 0 1513900 -389.42802 -389.42802 2.6515456e-05 3.1736331e-05 3.0637802e-05 1.7172234e-05 -389.42802 0 1514000 -389.42802 -389.42802 4.2725532e-09 3.9442538e-09 5.950341e-11 8.8139023e-09 -389.42802 0 1514100 -389.42802 -389.42802 1.4463901e-08 1.5505645e-08 1.9208693e-08 8.6773645e-09 -389.42802 0 1514134 -389.42802 -389.42802 1.9049983e-09 2.0222403e-09 2.0012634e-09 1.6914911e-09 -389.42802 0 Loop time of 0.556491 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 = -389.426719373 -389.428021978 -389.428021978 Force two-norm initial, final = 0.417423 5.00136e-12 Force max component initial, final = 0.381544 2.43394e-12 Final line search alpha, max atom move = 1 2.43394e-12 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46594 | 0.46594 | 0.46594 | 0.0 | 83.73 Neigh | 0.019102 | 0.019102 | 0.019102 | 0.0 | 3.43 Comm | 0.017716 | 0.017716 | 0.017716 | 0.0 | 3.18 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.11 Other | | 0.05299 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514134 -389.37722 -389.37722 120.77899 -15.296072 82.981764 294.65129 -389.37722 0 1514200 -389.3786 -389.3786 -14.360986 -24.598178 -11.67792 -6.8068598 -389.3786 0 1514300 -389.37861 -389.37861 0.00095824751 0.039095611 0.14152446 -0.17774533 -389.37861 0 1514400 -389.37861 -389.37861 0.0014640461 0.0013492454 0.006458972 -0.003416079 -389.37861 0 1514500 -389.37861 -389.37861 0.001484384 0.0035602632 -0.00041306856 0.0013059574 -389.37861 0 1514600 -389.37861 -389.37861 -8.532903e-07 -1.7387847e-07 -1.3614074e-06 -1.0245851e-06 -389.37861 0 1514672 -389.37861 -389.37861 -1.9563498e-08 -2.5446541e-08 -1.7624197e-08 -1.5619756e-08 -389.37861 0 Loop time of 0.417575 on 1 procs for 538 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37722341 -389.378614314 -389.378614314 Force two-norm initial, final = 0.393475 4.33308e-11 Force max component initial, final = 0.354598 3.06309e-11 Final line search alpha, max atom move = 1 3.06309e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35452 | 0.35452 | 0.35452 | 0.0 | 84.90 Neigh | 0.0092528 | 0.0092528 | 0.0092528 | 0.0 | 2.22 Comm | 0.013018 | 0.013018 | 0.013018 | 0.0 | 3.12 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.12 Other | | 0.04019 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514672 -389.42892 -389.42892 -88.964783 -6.9286342 -25.739812 -234.2259 -389.42892 0 1514700 -389.42996 -389.42996 2.165008 0.42010568 -10.899845 16.974764 -389.42996 0 1514800 -389.43 -389.43 0.43316833 0.83383536 -0.69114208 1.1568117 -389.43 0 1514900 -389.43 -389.43 0.28066481 0.052458289 0.91892887 -0.12939272 -389.43 0 1515000 -389.43 -389.43 0.061862261 0.15918372 0.049690152 -0.023287091 -389.43 0 1515100 -389.43 -389.43 1.9503518e-05 0.00017757654 9.9437426e-05 -0.00021850341 -389.43 0 1515200 -389.43 -389.43 1.6778409e-07 1.0593847e-06 1.4245319e-07 -6.9848562e-07 -389.43 0 1515300 -389.43 -389.43 -1.5391793e-08 -4.5219523e-08 -1.2988264e-09 3.4296928e-10 -389.43 0 1515400 -389.43 -389.43 -1.1886092e-09 -2.9108246e-09 -9.8569551e-09 9.2019521e-09 -389.43 0 1515456 -389.43 -389.43 -7.332271e-09 -4.8368723e-09 -9.2215927e-09 -7.938348e-09 -389.43 0 Loop time of 0.602351 on 1 procs for 784 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 = -389.42891997 -389.430003317 -389.430003317 Force two-norm initial, final = 0.308062 1.63187e-11 Force max component initial, final = 0.281915 1.10974e-11 Final line search alpha, max atom move = 1 1.10974e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50779 | 0.50779 | 0.50779 | 0.0 | 84.30 Neigh | 0.017128 | 0.017128 | 0.017128 | 0.0 | 2.84 Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 3.16 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.12 Other | | 0.0575 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1515456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515456 -389.37723 -389.37723 78.929644 -53.872796 71.394118 219.26761 -389.37723 0 1515500 -389.37817 -389.37817 -2.5012769 -4.4951311 -1.6183165 -1.3903831 -389.37817 0 1515600 -389.37818 -389.37818 -1.0333436 0.18400636 -1.2259192 -2.0581179 -389.37818 0 1515700 -389.37818 -389.37818 -1.1020792 -2.4297804 1.8503354 -2.7267926 -389.37818 0 1515800 -389.37818 -389.37818 -0.78352687 -2.3319613 -1.069768 1.0511487 -389.37818 0 1515900 -389.37818 -389.37818 -0.0024690296 0.0053071909 -0.0047823041 -0.0079319758 -389.37818 0 1516000 -389.37818 -389.37818 -0.0017544336 -0.00047074752 -0.0019772862 -0.002815267 -389.37818 0 1516100 -389.37818 -389.37818 -3.0416e-05 -2.2969183e-05 -4.6006367e-05 -2.227245e-05 -389.37818 0 1516200 -389.37818 -389.37818 -6.1500863e-09 -2.0992671e-07 -4.5555405e-07 6.4703051e-07 -389.37818 0 1516285 -389.37818 -389.37818 2.2476599e-09 -1.4404436e-08 7.7933281e-09 1.3354087e-08 -389.37818 0 Loop time of 0.634724 on 1 procs for 829 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 = -389.377234408 -389.378182377 -389.378182377 Force two-norm initial, final = 0.307423 2.66774e-11 Force max component initial, final = 0.263886 1.7339e-11 Final line search alpha, max atom move = 1 1.7339e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53564 | 0.53564 | 0.53564 | 0.0 | 84.39 Neigh | 0.017726 | 0.017726 | 0.017726 | 0.0 | 2.79 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 3.14 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.12 Other | | 0.06051 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 38 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1516285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516285 -389.32466 -389.32466 117.46569 30.79361 50.361185 271.24228 -389.32466 0 1516300 -389.32563 -389.32563 -10.312217 -28.458405 18.990661 -21.468907 -389.32563 0 1516400 -389.32574 -389.32574 -5.1997812 -3.6020531 -5.9480072 -6.0492834 -389.32574 0 1516500 -389.32574 -389.32574 -0.89676766 -1.3704217 0.023040031 -1.3429213 -389.32574 0 1516600 -389.32575 -389.32575 -2.7523121 -2.238741 -3.3251613 -2.693034 -389.32575 0 1516700 -389.32575 -389.32575 0.37161435 0.68488162 0.22456112 0.20540031 -389.32575 0 1516800 -389.32575 -389.32575 1.0975078 1.2789229 1.5062986 0.50730195 -389.32575 0 1516900 -389.32575 -389.32575 0.20207281 -0.034309186 0.61820346 0.022324162 -389.32575 0 1517000 -389.32575 -389.32575 -0.26837304 0.28191217 -0.94487864 -0.14215265 -389.32575 0 1517100 -389.32575 -389.32575 -0.00019821525 -0.0014698747 -0.0011040448 0.0019792737 -389.32575 0 1517200 -389.32575 -389.32575 -7.957292e-05 -0.00011179102 -7.3178035e-05 -5.3749706e-05 -389.32575 0 1517300 -389.32575 -389.32575 -2.1832408e-07 -2.422301e-07 -7.3373596e-08 -3.3936854e-07 -389.32575 0 1517400 -389.32575 -389.32575 -1.0870509e-07 -8.4598364e-08 -1.0027029e-07 -1.4124662e-07 -389.32575 0 1517500 -389.32575 -389.32575 -4.6692274e-09 1.3359634e-08 -1.3556157e-08 -1.381116e-08 -389.32575 0 1517532 -389.32575 -389.32575 1.6209523e-10 1.4700817e-09 1.252486e-09 -2.236282e-09 -389.32575 0 Loop time of 0.944685 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324663836 -389.325753491 -389.325753491 Force two-norm initial, final = 0.353448 4.07941e-12 Force max component initial, final = 0.326464 2.69134e-12 Final line search alpha, max atom move = 1 2.69134e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80079 | 0.80079 | 0.80079 | 0.0 | 84.77 Neigh | 0.022371 | 0.022371 | 0.022371 | 0.0 | 2.37 Comm | 0.029623 | 0.029623 | 0.029623 | 0.0 | 3.14 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.12 Other | | 0.09055 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 48 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 : 1517532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517532 -389.27844 -389.27844 167.68449 129.70189 44.417562 328.93402 -389.27844 0 1517600 -389.27954 -389.27954 -17.018519 -19.639425 -22.522787 -8.8933455 -389.27954 0 1517700 -389.27955 -389.27955 -0.56977441 -0.38036857 -0.61832115 -0.71063349 -389.27955 0 1517800 -389.27955 -389.27955 -0.0052194976 -0.0015845487 0.0094151017 -0.023489046 -389.27955 0 1517900 -389.27955 -389.27955 -0.0037048922 -0.0023927003 -0.0087438944 2.191806e-05 -389.27955 0 1518000 -389.27955 -389.27955 -1.7471608e-08 1.3280784e-07 -3.2331713e-07 1.3809446e-07 -389.27955 0 1518100 -389.27955 -389.27955 1.6914993e-08 -4.8125086e-09 2.3303045e-08 3.2254441e-08 -389.27955 0 1518200 -389.27955 -389.27955 4.2616206e-09 3.6542568e-09 5.6379452e-09 3.4926599e-09 -389.27955 0 1518300 -389.27955 -389.27955 5.0033777e-09 4.8861133e-09 4.9054686e-09 5.2185511e-09 -389.27955 0 1518335 -389.27955 -389.27955 -2.2262686e-09 -2.790902e-09 -2.8156588e-09 -1.072245e-09 -389.27955 0 Loop time of 0.645445 on 1 procs for 803 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.278438937 -389.279553516 -389.279553516 Force two-norm initial, final = 0.441261 5.22806e-12 Force max component initial, final = 0.395959 3.39071e-12 Final line search alpha, max atom move = 1 3.39071e-12 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53763 | 0.53763 | 0.53763 | 0.0 | 83.30 Neigh | 0.023707 | 0.023707 | 0.023707 | 0.0 | 3.67 Comm | 0.020863 | 0.020863 | 0.020863 | 0.0 | 3.23 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.12 Other | | 0.06235 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518335 -389.24216 -389.24216 192.00662 186.64534 40.670344 348.70417 -389.24216 0 1518400 -389.24306 -389.24306 -0.97731598 0.55065977 -10.762438 7.2798307 -389.24306 0 1518500 -389.24307 -389.24307 -1.2479705 -0.89785735 -1.5959242 -1.2501299 -389.24307 0 1518600 -389.24307 -389.24307 -0.25657969 -0.32326656 -0.16129422 -0.28517827 -389.24307 0 1518700 -389.24307 -389.24307 -1.5221928e-05 0.11230933 -0.10242846 -0.0099265324 -389.24307 0 1518800 -389.24307 -389.24307 -0.00030117846 0.00045816191 -0.0011664072 -0.00019529012 -389.24307 0 1518900 -389.24307 -389.24307 0.00012714563 0.00015216683 0.00018661212 4.2657952e-05 -389.24307 0 1519000 -389.24307 -389.24307 -2.0245128e-07 -8.0867144e-07 2.7864373e-06 -2.5851196e-06 -389.24307 0 1519100 -389.24307 -389.24307 -2.2801101e-08 -9.0624767e-08 1.7078222e-07 -1.4856076e-07 -389.24307 0 1519200 -389.24307 -389.24307 -3.1918909e-10 -5.891171e-10 -4.2706653e-10 5.8616353e-11 -389.24307 0 1519226 -389.24307 -389.24307 1.0375657e-09 7.2633704e-10 1.1878029e-09 1.1985571e-09 -389.24307 0 Loop time of 0.673863 on 1 procs for 891 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242161063 -389.243065466 -389.243065466 Force two-norm initial, final = 0.485271 2.63338e-12 Force max component initial, final = 0.419848 1.44304e-12 Final line search alpha, max atom move = 1 1.44304e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56912 | 0.56912 | 0.56912 | 0.0 | 84.46 Neigh | 0.018682 | 0.018682 | 0.018682 | 0.0 | 2.77 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 3.15 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.03 Modify | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.11 Other | | 0.0639 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 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 : 1519226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519226 -389.21564 -389.21564 212.12474 218.3931 36.805886 381.17524 -389.21564 0 1519300 -389.21651 -389.21651 -7.6630031 -14.013651 -1.1166394 -7.8587188 -389.21651 0 1519400 -389.21651 -389.21651 -2.7783861 -4.4629525 -1.4537435 -2.4184621 -389.21651 0 1519500 -389.21652 -389.21652 -1.6160972 -1.7123221 -1.2357471 -1.9002225 -389.21652 0 1519600 -389.21652 -389.21652 1.0142426 1.0420677 0.28932728 1.7113327 -389.21652 0 1519700 -389.21653 -389.21653 0.34808088 1.0301936 -0.14386821 0.1579172 -389.21653 0 1519800 -389.21653 -389.21653 0.38656615 0.90965191 0.18782394 0.062222578 -389.21653 0 1519900 -389.21653 -389.21653 0.32172943 0.48336194 0.34018574 0.1416406 -389.21653 0 1520000 -389.21653 -389.21653 0.015276272 0.010456895 0.018557607 0.016814314 -389.21653 0 1520100 -389.21653 -389.21653 -6.736003e-05 -6.9992945e-05 -6.436602e-05 -6.7721125e-05 -389.21653 0 1520200 -389.21653 -389.21653 -9.5008076e-09 1.4336758e-08 -2.4986839e-08 -1.7852342e-08 -389.21653 0 1520234 -389.21653 -389.21653 -3.2221289e-09 -4.3936442e-09 -1.3013231e-08 7.7404888e-09 -389.21653 0 Loop time of 0.763002 on 1 procs for 1008 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 = -389.215637314 -389.216526321 -389.216526321 Force two-norm initial, final = 0.535312 2.83717e-11 Force max component initial, final = 0.459057 1.56798e-11 Final line search alpha, max atom move = 1 1.56798e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65158 | 0.65158 | 0.65158 | 0.0 | 85.40 Neigh | 0.013017 | 0.013017 | 0.013017 | 0.0 | 1.71 Comm | 0.024304 | 0.024304 | 0.024304 | 0.0 | 3.19 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.03 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.11 Other | | 0.07303 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 32 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520234 -389.19777 -389.19777 185.99655 146.38296 31.321861 380.28483 -389.19777 0 1520300 -389.19851 -389.19851 0.14630148 -4.7708574 11.719763 -6.510001 -389.19851 0 1520400 -389.19852 -389.19852 2.1966332 2.4379857 2.059926 2.0919879 -389.19852 0 1520500 -389.19852 -389.19852 -0.56865295 -0.91652664 -0.076575963 -0.71285625 -389.19852 0 1520600 -389.19852 -389.19852 0.0091228895 -0.082601968 0.073069247 0.03690139 -389.19852 0 1520625 -389.19852 -389.19852 -0.02328437 -0.052472361 -0.025461508 0.0080807582 -389.19852 0 Loop time of 0.327171 on 1 procs for 391 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 = -389.197767378 -389.198524205 -389.198524205 Force two-norm initial, final = 0.495197 0.000104601 Force max component initial, final = 0.458107 6.32201e-05 Final line search alpha, max atom move = 1 6.32201e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26064 | 0.26064 | 0.26064 | 0.0 | 79.67 Neigh | 0.024294 | 0.024294 | 0.024294 | 0.0 | 7.43 Comm | 0.011019 | 0.011019 | 0.011019 | 0.0 | 3.37 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.12 Other | | 0.03075 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520625 -389.18734 -389.18734 143.9377 32.092828 24.519924 375.20035 -389.18734 0 1520700 -389.18802 -389.18802 7.5610582 10.031756 9.2928603 3.3585578 -389.18802 0 1520800 -389.18802 -389.18802 2.1243547 3.5721397 3.1274133 -0.32648887 -389.18802 0 1520900 -389.18802 -389.18802 0.60870556 0.85642399 -0.75395072 1.7236434 -389.18802 0 1521000 -389.18802 -389.18802 -0.4232647 -0.46953146 -0.41166936 -0.38859329 -389.18802 0 1521100 -389.18802 -389.18802 -0.008367728 -0.012536034 -0.0032362581 -0.0093308918 -389.18802 0 1521200 -389.18802 -389.18802 1.0404506e-05 -2.9980954e-06 6.2323424e-05 -2.8111812e-05 -389.18802 0 1521300 -389.18802 -389.18802 1.292109e-07 -5.582135e-07 6.4772816e-07 2.9811803e-07 -389.18802 0 1521370 -389.18802 -389.18802 7.5975671e-09 6.9742695e-09 1.2444372e-08 3.3740601e-09 -389.18802 0 Loop time of 0.591709 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.187338188 -389.188023014 -389.188023014 Force two-norm initial, final = 0.456815 1.96926e-11 Force max component initial, final = 0.452087 1.49995e-11 Final line search alpha, max atom move = 1 1.49995e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49325 | 0.49325 | 0.49325 | 0.0 | 83.36 Neigh | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.69 Comm | 0.019864 | 0.019864 | 0.019864 | 0.0 | 3.36 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.11 Other | | 0.05598 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521370 -389.18486 -389.18486 102.20946 -58.92725 23.865374 341.69025 -389.18486 0 1521400 -389.18533 -389.18533 18.504832 12.392048 13.867768 29.254679 -389.18533 0 1521500 -389.18543 -389.18543 -0.4717484 -0.43685832 -0.43989725 -0.53848964 -389.18543 0 1521600 -389.18543 -389.18543 0.016748624 0.015908491 0.009169832 0.025167549 -389.18543 0 1521700 -389.18543 -389.18543 0.00016482635 0.00017352708 9.3842396e-05 0.00022710958 -389.18543 0 1521800 -389.18543 -389.18543 2.4692845e-07 2.4927624e-07 2.3546675e-07 2.5604237e-07 -389.18543 0 1521900 -389.18543 -389.18543 2.9576998e-08 3.8547833e-08 3.1208601e-08 1.8974561e-08 -389.18543 0 1522000 -389.18543 -389.18543 5.4370764e-09 1.2448045e-08 -7.968759e-11 3.9428719e-09 -389.18543 0 1522032 -389.18543 -389.18543 2.0523196e-08 3.3060495e-08 2.4776416e-08 3.7326774e-09 -389.18543 0 Loop time of 0.537468 on 1 procs for 662 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.18486182 -389.18543194 -389.18543194 Force two-norm initial, final = 0.420578 5.0225e-11 Force max component initial, final = 0.411786 3.98553e-11 Final line search alpha, max atom move = 1 3.98553e-11 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43875 | 0.43875 | 0.43875 | 0.0 | 81.63 Neigh | 0.029708 | 0.029708 | 0.029708 | 0.0 | 5.53 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 3.37 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.05013 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 72 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 : 1522032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522032 -389.19144 -389.19144 81.20135 -80.834257 28.717358 295.72095 -389.19144 0 1522100 -389.19187 -389.19187 -7.983188 -9.2648128 -9.4811029 -5.2036482 -389.19187 0 1522200 -389.19188 -389.19188 -0.69135643 -0.67661269 -1.1142823 -0.28317424 -389.19188 0 1522300 -389.19189 -389.19189 0.56152489 1.0928098 0.71107 -0.1193051 -389.19189 0 1522400 -389.19189 -389.19189 0.035746787 0.47311332 -0.28507375 -0.080799205 -389.19189 0 1522500 -389.19189 -389.19189 -0.0058695481 -0.021762937 0.00037733546 0.0037769575 -389.19189 0 1522600 -389.19189 -389.19189 -0.0003778702 0.00031232249 -0.001434159 -1.177411e-05 -389.19189 0 1522700 -389.19189 -389.19189 5.7286262e-06 -1.9318043e-06 1.1552257e-05 7.5654259e-06 -389.19189 0 1522800 -389.19189 -389.19189 3.3954376e-08 -2.9342382e-07 4.3032184e-07 -3.5034897e-08 -389.19189 0 1522900 -389.19189 -389.19189 6.8665052e-09 -2.6808914e-09 6.708949e-10 2.2609512e-08 -389.19189 0 1522910 -389.19189 -389.19189 2.3901353e-09 3.6794268e-09 2.6318767e-09 8.5910236e-10 -389.19189 0 Loop time of 0.679807 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.191442026 -389.19188586 -389.19188586 Force two-norm initial, final = 0.372985 7.01186e-12 Force max component initial, final = 0.356435 4.43626e-12 Final line search alpha, max atom move = 1 4.43626e-12 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57185 | 0.57185 | 0.57185 | 0.0 | 84.12 Neigh | 0.02038 | 0.02038 | 0.02038 | 0.0 | 3.00 Comm | 0.022547 | 0.022547 | 0.022547 | 0.0 | 3.32 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.12 Other | | 0.06405 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522910 -389.20621 -389.20621 32.511631 -116.59906 35.564432 178.56952 -389.20621 0 1523000 -389.20649 -389.20649 -0.072237514 -0.1289503 -0.041641193 -0.04612105 -389.20649 0 1523100 -389.20649 -389.20649 -0.21402467 -0.21538864 -0.20042666 -0.22625872 -389.20649 0 1523200 -389.20649 -389.20649 -0.046024166 0.053678868 -0.30012683 0.10837546 -389.20649 0 1523300 -389.2065 -389.2065 0.009139858 0.011227074 0.0063596805 0.0098328199 -389.2065 0 1523400 -389.2065 -389.2065 -1.1571526e-05 0.0043070601 0.0032011144 -0.0075428891 -389.2065 0 1523500 -389.2065 -389.2065 -0.00016700979 -0.00018374562 -0.00014063577 -0.00017664797 -389.2065 0 1523600 -389.2065 -389.2065 1.6850945e-07 1.0747792e-06 -1.2432852e-06 6.7403442e-07 -389.2065 0 1523700 -389.2065 -389.2065 -7.8666541e-08 -8.1810265e-08 -1.3554847e-07 -1.8640885e-08 -389.2065 0 1523792 -389.2065 -389.2065 2.8027069e-09 1.1604316e-08 -1.0021973e-08 6.8257779e-09 -389.2065 0 Loop time of 0.690119 on 1 procs for 882 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.206207146 -389.206495056 -389.206495056 Force two-norm initial, final = 0.265848 2.03442e-11 Force max component initial, final = 0.215256 1.39923e-11 Final line search alpha, max atom move = 1 1.39923e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58735 | 0.58735 | 0.58735 | 0.0 | 85.11 Neigh | 0.012458 | 0.012458 | 0.012458 | 0.0 | 1.81 Comm | 0.022318 | 0.022318 | 0.022318 | 0.0 | 3.23 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.12 Other | | 0.06702 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523792 -389.22742 -389.22742 -11.404499 -120.98816 34.892118 51.882542 -389.22742 0 1523800 -389.22781 -389.22781 36.311372 19.581447 29.814339 59.538328 -389.22781 0 1523900 -389.22783 -389.22783 -0.27521189 -0.29062921 -0.25212623 -0.28288022 -389.22783 0 1524000 -389.22783 -389.22783 0.0070296902 0.0081449439 0.0059458115 0.0069983151 -389.22783 0 1524100 -389.22783 -389.22783 3.0220979e-06 -0.00018064034 -5.3606306e-06 0.00019506727 -389.22783 0 1524200 -389.22783 -389.22783 -8.1423651e-07 -8.0662148e-07 -8.2903056e-07 -8.070575e-07 -389.22783 0 1524300 -389.22783 -389.22783 -1.2174507e-08 -2.5700774e-08 8.9289106e-09 -1.9751658e-08 -389.22783 0 1524374 -389.22783 -389.22783 5.2693742e-09 6.8182617e-09 4.1816846e-09 4.8081763e-09 -389.22783 0 Loop time of 0.484228 on 1 procs for 582 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.22742114 -389.227827471 -389.227827471 Force two-norm initial, final = 0.180557 1.14571e-11 Force max component initial, final = 0.145851 8.2209e-12 Final line search alpha, max atom move = 1 8.2209e-12 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41349 | 0.41349 | 0.41349 | 0.0 | 85.39 Neigh | 0.0050325 | 0.0050325 | 0.0050325 | 0.0 | 1.04 Comm | 0.015654 | 0.015654 | 0.015654 | 0.0 | 3.23 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.12 Other | | 0.04935 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524374 -389.25407 -389.25407 -48.531841 -120.2256 25.312749 -50.682674 -389.25407 0 1524400 -389.25467 -389.25467 -20.559984 -20.247136 -20.868674 -20.564144 -389.25467 0 1524500 -389.25468 -389.25468 -0.43196359 -0.42495663 1.1552332 -2.0261673 -389.25468 0 1524600 -389.25468 -389.25468 -1.3074239 -2.2914252 -0.56746569 -1.0633808 -389.25468 0 1524700 -389.25468 -389.25468 0.026534453 0.25193969 -0.61927858 0.44694225 -389.25468 0 1524800 -389.25468 -389.25468 0.12794759 0.095432155 0.17557972 0.11283089 -389.25468 0 1524900 -389.25468 -389.25468 0.00095427866 0.0010547692 0.00082743837 0.00098062839 -389.25468 0 1525000 -389.25468 -389.25468 2.983105e-06 3.7767705e-06 2.308747e-06 2.8637976e-06 -389.25468 0 1525034 -389.25468 -389.25468 4.8700205e-06 4.4146561e-06 5.5654155e-06 4.6299899e-06 -389.25468 0 Loop time of 0.500772 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 = -389.254065304 -389.254682086 -389.254682086 Force two-norm initial, final = 0.181994 1.09924e-08 Force max component initial, final = 0.144926 6.70726e-09 Final line search alpha, max atom move = 1 6.70726e-09 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43073 | 0.43073 | 0.43073 | 0.0 | 86.01 Neigh | 0.0047059 | 0.0047059 | 0.0047059 | 0.0 | 0.94 Comm | 0.016177 | 0.016177 | 0.016177 | 0.0 | 3.23 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.04848 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525034 -389.28174 -389.28174 -69.586261 -107.19972 7.5753848 -109.13445 -389.28174 0 1525100 -389.2824 -389.2824 1.0010796 2.3577987 3.6425276 -2.9970875 -389.2824 0 1525200 -389.28241 -389.28241 -1.1170345 -1.2587276 -1.1044338 -0.98794202 -389.28241 0 1525300 -389.28241 -389.28241 0.0035973199 0.044853689 -0.04538476 0.011323031 -389.28241 0 1525400 -389.28241 -389.28241 0.00020771713 -0.00077679608 -0.0015197175 0.002919665 -389.28241 0 1525500 -389.28241 -389.28241 -8.9197522e-06 -6.9217304e-06 -1.2707512e-05 -7.1300145e-06 -389.28241 0 1525600 -389.28241 -389.28241 5.3619186e-08 6.6459667e-08 -1.5364125e-08 1.0976202e-07 -389.28241 0 1525679 -389.28241 -389.28241 -9.7103693e-09 -7.4778485e-09 -1.4666872e-08 -6.9863873e-09 -389.28241 0 Loop time of 0.509094 on 1 procs for 645 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.281743107 -389.282409705 -389.282409705 Force two-norm initial, final = 0.201394 2.19305e-11 Force max component initial, final = 0.131542 1.76735e-11 Final line search alpha, max atom move = 1 1.76735e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42573 | 0.42573 | 0.42573 | 0.0 | 83.63 Neigh | 0.01798 | 0.01798 | 0.01798 | 0.0 | 3.53 Comm | 0.016752 | 0.016752 | 0.016752 | 0.0 | 3.29 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.03 Modify | 0.00062037 | 0.00062037 | 0.00062037 | 0.0 | 0.12 Other | | 0.04788 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525679 -389.30661 -389.30661 -62.349751 -60.747895 -11.407765 -114.89359 -389.30661 0 1525700 -389.30698 -389.30698 34.46972 48.967574 52.069675 2.3719115 -389.30698 0 1525800 -389.30705 -389.30705 1.4687134 1.4457691 -9.2678858 12.228257 -389.30705 0 1525900 -389.30706 -389.30706 -0.7715786 -0.71631073 -0.89399394 -0.70443114 -389.30706 0 1526000 -389.30706 -389.30706 -0.59858335 -0.58596609 -0.56581015 -0.6439738 -389.30706 0 1526100 -389.30706 -389.30706 0.00030602394 -0.13576708 0.027057791 0.10962736 -389.30706 0 1526200 -389.30706 -389.30706 -8.4497589e-07 0.00026020254 -0.00010879569 -0.00015394177 -389.30706 0 1526300 -389.30706 -389.30706 4.6127599e-08 -4.849526e-08 4.7909294e-09 1.8208713e-07 -389.30706 0 1526366 -389.30706 -389.30706 -8.7539004e-10 -2.0872635e-08 -2.502719e-09 2.0749184e-08 -389.30706 0 Loop time of 0.567168 on 1 procs for 687 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306613838 -389.307059654 -389.307059654 Force two-norm initial, final = 0.167894 3.66352e-11 Force max component initial, final = 0.138463 2.51512e-11 Final line search alpha, max atom move = 1 2.51512e-11 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45403 | 0.45403 | 0.45403 | 0.0 | 80.05 Neigh | 0.040356 | 0.040356 | 0.040356 | 0.0 | 7.12 Comm | 0.019065 | 0.019065 | 0.019065 | 0.0 | 3.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.03 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.11 Other | | 0.05293 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526366 -389.32499 -389.32499 -26.780406 24.915928 -24.07578 -81.181365 -389.32499 0 1526400 -389.32511 -389.32511 0.19539177 7.5491053 -0.34247622 -6.6204538 -389.32511 0 1526500 -389.32512 -389.32512 -0.23350409 -0.45791041 -0.68577973 0.44317788 -389.32512 0 1526600 -389.32512 -389.32512 -0.046825374 -0.12548588 -0.18431957 0.16932933 -389.32512 0 1526700 -389.32512 -389.32512 0.10432345 0.10803477 0.11277345 0.092162125 -389.32512 0 1526800 -389.32512 -389.32512 0.019508047 0.068130811 0.013040754 -0.022647423 -389.32512 0 1526900 -389.32512 -389.32512 0.0016875135 0.0043691158 3.4826499e-05 0.00065859823 -389.32512 0 1527000 -389.32512 -389.32512 8.4664145e-05 0.00024811182 1.0816926e-05 -4.9363096e-06 -389.32512 0 1527100 -389.32512 -389.32512 -3.6263996e-09 -1.1252311e-07 9.7082777e-08 4.5611332e-09 -389.32512 0 1527200 -389.32512 -389.32512 3.3270195e-09 8.0095408e-10 3.3605806e-09 5.8195238e-09 -389.32512 0 1527252 -389.32512 -389.32512 4.4702207e-10 1.3684232e-10 -1.1877472e-09 2.3919712e-09 -389.32512 0 Loop time of 0.709992 on 1 procs for 886 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32498583 -389.325117274 -389.325117274 Force two-norm initial, final = 0.109824 3.746e-12 Force max component initial, final = 0.0978201 2.88244e-12 Final line search alpha, max atom move = 1 2.88244e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60596 | 0.60596 | 0.60596 | 0.0 | 85.35 Neigh | 0.012277 | 0.012277 | 0.012277 | 0.0 | 1.73 Comm | 0.022037 | 0.022037 | 0.022037 | 0.0 | 3.10 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.12 Other | | 0.06872 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527252 -389.33269 -389.33269 8.6908239 96.52647 -26.002952 -44.451046 -389.33269 0 1527300 -389.33271 -389.33271 -0.66662229 -4.2033785 0.65382656 1.549685 -389.33271 0 1527400 -389.33271 -389.33271 -0.01898985 0.025239004 0.035230893 -0.11743945 -389.33271 0 1527500 -389.33271 -389.33271 -0.0023362951 -0.0048055785 -0.0040246016 0.0018212948 -389.33271 0 1527585 -389.33271 -389.33271 0.012968836 0.012030584 0.011483544 0.015392379 -389.33271 0 Loop time of 0.25982 on 1 procs for 333 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332686742 -389.332710068 -389.332710068 Force two-norm initial, final = 0.132049 2.76537e-05 Force max component initial, final = 0.116302 1.85476e-05 Final line search alpha, max atom move = 1 1.85476e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22353 | 0.22353 | 0.22353 | 0.0 | 86.03 Neigh | 0.0030067 | 0.0030067 | 0.0030067 | 0.0 | 1.16 Comm | 0.0079165 | 0.0079165 | 0.0079165 | 0.0 | 3.05 Output | 6.032e-05 | 6.032e-05 | 6.032e-05 | 0.0 | 0.02 Modify | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.12 Other | | 0.025 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527585 -389.32627 -389.32627 42.864271 149.27796 -10.068062 -10.617081 -389.32627 0 1527600 -389.3264 -389.3264 -0.049686952 -1.160537 0.85379742 0.1576787 -389.3264 0 1527700 -389.3264 -389.3264 -0.050409001 -0.017905769 -0.061604732 -0.071716502 -389.3264 0 1527800 -389.3264 -389.3264 0.015706315 0.057621044 -0.047149715 0.036647616 -389.3264 0 1527900 -389.3264 -389.3264 0.0036953096 -0.0037807695 0.003794256 0.011072442 -389.3264 0 1528000 -389.3264 -389.3264 2.1836471e-05 -0.00024592185 0.0013768764 -0.0010654451 -389.3264 0 1528100 -389.3264 -389.3264 5.5846339e-08 7.1759542e-08 4.3299675e-08 5.2479801e-08 -389.3264 0 1528191 -389.3264 -389.3264 -1.6358664e-09 1.525983e-09 -5.08013e-09 -1.3534521e-09 -389.3264 0 Loop time of 0.4641 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326267136 -389.326402864 -389.326402864 Force two-norm initial, final = 0.185171 6.86118e-12 Force max component initial, final = 0.17986 6.12169e-12 Final line search alpha, max atom move = 1 6.12169e-12 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 86.69 Neigh | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.47 Comm | 0.014014 | 0.014014 | 0.014014 | 0.0 | 3.02 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.03 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.0449 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528191 -389.30281 -389.30281 51.962277 150.51171 4.250069 1.1250549 -389.30281 0 1528200 -389.30318 -389.30318 9.0117814 5.4339773 11.152886 10.448481 -389.30318 0 1528300 -389.30319 -389.30319 -0.022904898 0.021496335 -0.0042277676 -0.085983261 -389.30319 0 1528400 -389.30319 -389.30319 -0.054010681 -0.08580866 -0.12729176 0.051068372 -389.30319 0 1528500 -389.30319 -389.30319 -0.037336527 0.0068163001 -0.090078295 -0.028747585 -389.30319 0 1528600 -389.30319 -389.30319 -0.012938274 -0.013325178 -0.013520691 -0.011968953 -389.30319 0 1528700 -389.30319 -389.30319 -3.0882209e-07 -5.238974e-06 7.5218653e-06 -3.2093576e-06 -389.30319 0 1528800 -389.30319 -389.30319 -7.2743532e-10 1.9245059e-08 -2.9528542e-09 -1.847451e-08 -389.30319 0 1528851 -389.30319 -389.30319 -5.3816797e-09 -5.0446548e-09 -7.9587878e-09 -3.1415966e-09 -389.30319 0 Loop time of 0.520425 on 1 procs for 660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.302812482 -389.303191474 -389.303191474 Force two-norm initial, final = 0.194916 1.29072e-11 Force max component initial, final = 0.18136 9.59111e-12 Final line search alpha, max atom move = 1 9.59111e-12 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44808 | 0.44808 | 0.44808 | 0.0 | 86.10 Neigh | 0.0047793 | 0.0047793 | 0.0047793 | 0.0 | 0.92 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 3.06 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.13 Other | | 0.05082 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528851 -389.26015 -389.26015 62.700851 116.67589 10.85354 60.573126 -389.26015 0 1528900 -389.26114 -389.26114 -0.76003282 0.27048014 0.07829162 -2.6288702 -389.26114 0 1529000 -389.26114 -389.26114 -0.057839229 0.044557829 -0.4089951 0.19091959 -389.26114 0 1529100 -389.26114 -389.26114 -0.04853849 -0.052596363 -0.059058141 -0.033960966 -389.26114 0 1529200 -389.26114 -389.26114 -0.00054975619 -0.00097431339 -0.00070192809 2.6972911e-05 -389.26114 0 1529300 -389.26114 -389.26114 -6.8063544e-08 -6.4195539e-06 7.6629621e-07 5.4490671e-06 -389.26114 0 1529378 -389.26114 -389.26114 1.2416513e-08 2.5397933e-08 -1.4018673e-08 2.5870278e-08 -389.26114 0 Loop time of 0.425831 on 1 procs for 527 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 = -389.260146022 -389.261143516 -389.261143516 Force two-norm initial, final = 0.198137 4.91217e-11 Force max component initial, final = 0.140602 3.11779e-11 Final line search alpha, max atom move = 1 3.11779e-11 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35789 | 0.35789 | 0.35789 | 0.0 | 84.05 Neigh | 0.012603 | 0.012603 | 0.012603 | 0.0 | 2.96 Comm | 0.013282 | 0.013282 | 0.013282 | 0.0 | 3.12 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.11 Other | | 0.04148 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529378 -389.19832 -389.19832 62.360797 55.869611 10.948575 120.2642 -389.19832 0 1529400 -389.20006 -389.20006 43.4263 40.153385 33.40085 56.724664 -389.20006 0 1529500 -389.20007 -389.20007 -3.9891508 -2.7456197 -6.6181282 -2.6037045 -389.20007 0 1529600 -389.20008 -389.20008 -1.4376822 -1.3387358 -1.9030041 -1.0713066 -389.20008 0 1529700 -389.20008 -389.20008 -1.5682843 -1.8573602 -1.0442504 -1.8032424 -389.20008 0 1529800 -389.20008 -389.20008 -0.085315454 -0.103311 -0.079025532 -0.073609828 -389.20008 0 1529900 -389.20008 -389.20008 -0.00026964383 -0.00033900837 -0.00024442355 -0.00022549958 -389.20008 0 1529970 -389.20008 -389.20008 -1.8658439e-06 -2.0001392e-06 -1.9606595e-06 -1.6367329e-06 -389.20008 0 Loop time of 0.479219 on 1 procs for 592 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 = -389.198319953 -389.200080141 -389.200080141 Force two-norm initial, final = 0.226728 5.32067e-09 Force max component initial, final = 0.144942 2.41089e-09 Final line search alpha, max atom move = 1 2.41089e-09 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3972 | 0.3972 | 0.3972 | 0.0 | 82.89 Neigh | 0.021387 | 0.021387 | 0.021387 | 0.0 | 4.46 Comm | 0.01521 | 0.01521 | 0.01521 | 0.0 | 3.17 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.03 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.11 Other | | 0.04478 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 49 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 : 1529970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529970 -389.11936 -389.11936 40.593598 -45.73338 -2.1570516 169.67123 -389.11936 0 1530000 -389.12174 -389.12174 30.739441 27.518537 31.171439 33.528346 -389.12174 0 1530100 -389.12176 -389.12176 -0.8285749 -0.95721411 -0.74243509 -0.78607551 -389.12176 0 1530200 -389.12176 -389.12176 -0.076850296 -0.027530962 -0.099014582 -0.10400534 -389.12176 0 1530300 -389.12176 -389.12176 -0.00022169486 -0.00062418737 -0.003285042 0.0032441448 -389.12176 0 1530400 -389.12176 -389.12176 8.4716969e-09 -4.8118819e-08 1.5666588e-10 7.3377244e-08 -389.12176 0 1530500 -389.12176 -389.12176 8.5345648e-09 1.4874681e-08 1.1380876e-08 -6.5186211e-10 -389.12176 0 1530541 -389.12176 -389.12176 -4.4604506e-10 -3.8662923e-09 -2.7975589e-09 5.325716e-09 -389.12176 0 Loop time of 0.469149 on 1 procs for 571 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.119363181 -389.121759361 -389.121759361 Force two-norm initial, final = 0.283395 1.05833e-11 Force max component initial, final = 0.204508 6.41875e-12 Final line search alpha, max atom move = 1 6.41875e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3947 | 0.3947 | 0.3947 | 0.0 | 84.13 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 2.96 Comm | 0.01478 | 0.01478 | 0.01478 | 0.0 | 3.15 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.04516 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530541 -389.02779 -389.02779 44.009562 -96.230985 -21.129535 249.38921 -389.02779 0 1530600 -389.03096 -389.03096 0.83471856 0.014740546 2.5965203 -0.10710516 -389.03096 0 1530700 -389.03097 -389.03097 0.46872452 0.6284098 0.065786203 0.71197757 -389.03097 0 1530800 -389.03098 -389.03098 0.18247286 0.061270482 0.082850571 0.40329753 -389.03098 0 1530900 -389.03098 -389.03098 -0.014342882 0.0054980815 -0.25579959 0.20727287 -389.03098 0 1531000 -389.03098 -389.03098 0.014345764 0.015058261 0.011690999 0.016288031 -389.03098 0 1531100 -389.03098 -389.03098 -1.1107368e-06 1.0428922e-05 8.6470165e-05 -0.0001002313 -389.03098 0 1531200 -389.03098 -389.03098 -2.2360167e-05 -1.7984428e-05 -1.8370681e-05 -3.072539e-05 -389.03098 0 1531300 -389.03098 -389.03098 -2.9260965e-08 3.5786468e-07 3.2971137e-07 -7.7535895e-07 -389.03098 0 1531388 -389.03098 -389.03098 7.6839583e-09 5.4684744e-09 1.7402841e-09 1.5843116e-08 -389.03098 0 Loop time of 0.690832 on 1 procs for 847 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 = -389.027789727 -389.030975731 -389.030975731 Force two-norm initial, final = 0.386692 2.15816e-11 Force max component initial, final = 0.30062 1.9095e-11 Final line search alpha, max atom move = 1 1.9095e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5844 | 0.5844 | 0.5844 | 0.0 | 84.59 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 2.30 Comm | 0.021941 | 0.021941 | 0.021941 | 0.0 | 3.18 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.11 Other | | 0.06767 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1531388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531388 -388.93143 -388.93143 70.655726 -100.23955 -40.090854 352.29758 -388.93143 0 1531400 -388.93517 -388.93517 -75.658018 -207.50919 28.378616 -47.843484 -388.93517 0 1531500 -388.93546 -388.93546 -1.4875367 -1.2674916 -1.9476218 -1.2474966 -388.93546 0 1531600 -388.93547 -388.93547 -0.53904934 1.0795115 -2.390132 -0.30652753 -388.93547 0 1531700 -388.93547 -388.93547 0.31548612 -0.63226572 1.3443735 0.23435059 -388.93547 0 1531800 -388.93547 -388.93547 -0.98554547 -0.67215033 -1.24067 -1.043816 -388.93547 0 1531900 -388.93547 -388.93547 -0.7645668 -0.61592911 -0.6718831 -1.0058882 -388.93547 0 1532000 -388.93547 -388.93547 -0.23561294 -0.25265336 -0.18598241 -0.26820306 -388.93547 0 1532100 -388.93547 -388.93547 0.00059200777 0.0069684296 0.01178079 -0.016973196 -388.93547 0 1532200 -388.93547 -388.93547 0.00025934356 0.000260055 0.00024185108 0.00027612459 -388.93547 0 1532300 -388.93547 -388.93547 -1.962759e-09 1.7053217e-07 -2.8187741e-07 1.0545696e-07 -388.93547 0 1532375 -388.93547 -388.93547 1.5596182e-08 1.4906756e-08 1.2276477e-08 1.9605313e-08 -388.93547 0 Loop time of 0.769303 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.931433159 -388.935474739 -388.935474739 Force two-norm initial, final = 0.499139 3.42817e-11 Force max component initial, final = 0.424719 2.36308e-11 Final line search alpha, max atom move = 1 2.36308e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65209 | 0.65209 | 0.65209 | 0.0 | 84.76 Neigh | 0.019348 | 0.019348 | 0.019348 | 0.0 | 2.51 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 3.12 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.03 Modify | 0.00086808 | 0.00086808 | 0.00086808 | 0.0 | 0.11 Other | | 0.07283 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532375 -388.83834 -388.83834 108.04455 -68.196688 -43.875258 436.20559 -388.83834 0 1532400 -388.84262 -388.84262 14.941223 -14.200677 31.201234 27.823111 -388.84262 0 1532500 -388.84305 -388.84305 2.2108987 1.5812684 2.3458151 2.7056125 -388.84305 0 1532600 -388.84305 -388.84305 0.48467705 -0.93335873 2.9380508 -0.55066094 -388.84305 0 1532700 -388.84305 -388.84305 -0.5593706 -0.54250963 -0.46976432 -0.66583785 -388.84305 0 1532800 -388.84305 -388.84305 -0.07838657 -0.067011277 -0.072563483 -0.095584948 -388.84305 0 1532900 -388.84305 -388.84305 -8.6086645e-07 -1.439533e-05 -1.1124169e-05 2.29369e-05 -388.84305 0 1532915 -388.84305 -388.84305 3.9334418e-05 9.9198348e-05 0.00014503152 -0.00012622661 -388.84305 0 Loop time of 0.431747 on 1 procs for 540 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.838338527 -388.843054181 -388.843054181 Force two-norm initial, final = 0.581437 2.61542e-07 Force max component initial, final = 0.525983 1.74944e-07 Final line search alpha, max atom move = 1 1.74944e-07 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34692 | 0.34692 | 0.34692 | 0.0 | 80.35 Neigh | 0.032051 | 0.032051 | 0.032051 | 0.0 | 7.42 Comm | 0.014172 | 0.014172 | 0.014172 | 0.0 | 3.28 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.10 Other | | 0.03806 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 74 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532915 -388.75635 -388.75635 180.71211 45.70918 -12.299249 508.72641 -388.75635 0 1533000 -388.76216 -388.76216 -10.554143 -23.687641 -13.120832 5.1460425 -388.76216 0 1533100 -388.76225 -388.76225 2.6441483 4.3518013 -1.1129058 4.6935494 -388.76225 0 1533200 -388.76226 -388.76226 2.0326126 4.0723337 2.8196589 -0.79415472 -388.76226 0 1533300 -388.76226 -388.76226 -0.20502531 -0.12471551 -0.57924057 0.08888016 -388.76226 0 1533400 -388.76226 -388.76226 -0.0083400812 -0.01585221 -0.026607053 0.01743902 -388.76226 0 1533500 -388.76226 -388.76226 -0.00013843723 0.000214699 -0.00074373365 0.00011372297 -388.76226 0 1533578 -388.76226 -388.76226 -6.6176005e-05 -0.00014195399 6.0452933e-05 -0.00011702696 -388.76226 0 Loop time of 0.601907 on 1 procs for 663 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.756347416 -388.762258382 -388.762258382 Force two-norm initial, final = 0.656868 4.36663e-07 Force max component initial, final = 0.613637 1.7134e-07 Final line search alpha, max atom move = 1 1.7134e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45591 | 0.45591 | 0.45591 | 0.0 | 75.74 Neigh | 0.072213 | 0.072213 | 0.072213 | 0.0 | 12.00 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 3.46 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.11 Other | | 0.05223 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 Neighbor list builds = 164 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533578 -388.69429 -388.69429 244.11789 197.54999 21.711318 513.09236 -388.69429 0 1533600 -388.69933 -388.69933 145.00724 231.92462 66.674556 136.42253 -388.69933 0 1533700 -388.70069 -388.70069 -6.1689954 -17.287126 -1.7896896 0.56982949 -388.70069 0 1533800 -388.70071 -388.70071 0.516869 0.35412435 0.61487557 0.58160709 -388.70071 0 1533900 -388.70071 -388.70071 0.089666422 0.055671037 0.20627628 0.0070519495 -388.70071 0 1534000 -388.70071 -388.70071 0.012284088 0.021794832 0.0095589126 0.0054985185 -388.70071 0 1534100 -388.70071 -388.70071 6.6277251e-05 0.00014432789 -5.9085554e-05 0.00011358941 -388.70071 0 1534200 -388.70071 -388.70071 6.7580294e-06 4.9799553e-06 5.146105e-06 1.0148028e-05 -388.70071 0 1534300 -388.70071 -388.70071 -5.1994792e-09 -1.3867189e-08 3.262591e-09 -4.9938394e-09 -388.70071 0 1534400 -388.70071 -388.70071 1.7326659e-08 1.1801037e-08 5.577467e-09 3.4601474e-08 -388.70071 0 1534500 -388.70071 -388.70071 1.6725957e-09 2.5794864e-09 8.7954009e-10 1.5587607e-09 -388.70071 0 1534509 -388.70071 -388.70071 -1.9057812e-09 -7.1518066e-10 -3.3021241e-09 -1.700039e-09 -388.70071 0 Loop time of 0.750733 on 1 procs for 931 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.6942905 -388.700713263 -388.700713263 Force two-norm initial, final = 0.69642 5.27288e-12 Force max component initial, final = 0.619268 3.98913e-12 Final line search alpha, max atom move = 1 3.98913e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62089 | 0.62089 | 0.62089 | 0.0 | 82.71 Neigh | 0.03475 | 0.03475 | 0.03475 | 0.0 | 4.63 Comm | 0.024007 | 0.024007 | 0.024007 | 0.0 | 3.20 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.11 Other | | 0.07007 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 82 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534509 -388.65314 -388.65314 239.63217 252.42204 17.913888 448.56057 -388.65314 0 1534600 -388.65895 -388.65895 0.71559652 -11.395955 1.0252114 12.517534 -388.65895 0 1534700 -388.65931 -388.65931 -9.1237973 -9.1051444 -9.671876 -8.5943715 -388.65931 0 1534800 -388.65933 -388.65933 3.7821299 3.8440691 3.814824 3.6874967 -388.65933 0 1534900 -388.65934 -388.65934 0.39051886 0.74844176 -0.57678438 0.99989919 -388.65934 0 1535000 -388.65934 -388.65934 0.034645597 0.066909869 0.11016569 -0.073138766 -388.65934 0 1535100 -388.65934 -388.65934 0.1252997 -0.041774208 0.21853874 0.19913457 -388.65934 0 1535200 -388.65934 -388.65934 0.21876134 0.082102437 0.25505732 0.31912425 -388.65934 0 1535300 -388.65934 -388.65934 -0.00011178792 7.6501323e-05 0.00020047291 -0.00061233798 -388.65934 0 1535400 -388.65934 -388.65934 7.0515468e-07 7.1856776e-07 5.509658e-07 8.4593047e-07 -388.65934 0 1535496 -388.65934 -388.65934 -8.2433896e-10 7.7774553e-09 9.6678452e-09 -1.9918317e-08 -388.65934 0 Loop time of 0.931225 on 1 procs for 987 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.653137287 -388.659337295 -388.659337295 Force two-norm initial, final = 0.645432 1.05187e-10 Force max component initial, final = 0.541832 2.79022e-11 Final line search alpha, max atom move = 1 2.79022e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67481 | 0.67481 | 0.67481 | 0.0 | 72.47 Neigh | 0.14478 | 0.14478 | 0.14478 | 0.0 | 15.55 Comm | 0.033046 | 0.033046 | 0.033046 | 0.0 | 3.55 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.07748 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 338 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535496 -388.63056 -388.63056 199.78488 269.34417 -11.928713 341.93918 -388.63056 0 1535500 -388.63165 -388.63165 -68.141309 6.563488 -551.64968 340.66227 -388.63165 0 1535600 -388.63566 -388.63566 -8.2453261 -7.0536849 -0.18874468 -17.493549 -388.63566 0 1535700 -388.63567 -388.63567 -4.7230851 -2.9916676 -3.9118072 -7.2657805 -388.63567 0 1535800 -388.63567 -388.63567 -1.223374 -1.7046004 -1.1314571 -0.8340645 -388.63567 0 1535900 -388.63567 -388.63567 0.076745734 0.077994957 0.081417741 0.070824505 -388.63567 0 1536000 -388.63567 -388.63567 -0.0049538035 -0.004340973 -0.0043312006 -0.006189237 -388.63567 0 1536100 -388.63567 -388.63567 6.2321707e-05 5.5189036e-05 5.97545e-05 7.2021586e-05 -388.63567 0 1536200 -388.63567 -388.63567 -2.4656794e-08 -7.1741699e-06 9.4198917e-06 -2.3196922e-06 -388.63567 0 1536300 -388.63567 -388.63567 -2.0869212e-09 1.2329571e-08 -1.9189723e-08 5.9938824e-10 -388.63567 0 1536400 -388.63567 -388.63567 1.3801461e-09 7.6550411e-10 6.5367064e-10 2.7212636e-09 -388.63567 0 1536405 -388.63567 -388.63567 -2.5531567e-10 -1.0678542e-09 -6.717877e-10 9.7369486e-10 -388.63567 0 Loop time of 0.704208 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.630559471 -388.635673167 -388.635673167 Force two-norm initial, final = 0.543208 2.97106e-12 Force max component initial, final = 0.413453 1.29216e-12 Final line search alpha, max atom move = 1 1.29216e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58248 | 0.58248 | 0.58248 | 0.0 | 82.71 Neigh | 0.033779 | 0.033779 | 0.033779 | 0.0 | 4.80 Comm | 0.022422 | 0.022422 | 0.022422 | 0.0 | 3.18 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.11 Other | | 0.06456 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536405 -388.62168 -388.62168 141.43461 259.35147 -34.077999 199.03038 -388.62168 0 1536500 -388.6236 -388.6236 -3.4012685 -3.869408 -2.1189865 -4.2154109 -388.6236 0 1536600 -388.62364 -388.62364 -1.0826 -1.8571262 1.0642346 -2.4549085 -388.62364 0 1536700 -388.62364 -388.62364 -0.38177158 -0.20808851 -0.77429484 -0.16293141 -388.62364 0 1536800 -388.62364 -388.62364 -0.35524276 -0.2970315 -0.60575607 -0.16294071 -388.62364 0 1536900 -388.62364 -388.62364 0.001628564 0.0028412847 0.0088223778 -0.0067779706 -388.62364 0 1537000 -388.62364 -388.62364 0.00065860145 0.00064200918 0.00068743553 0.00064635963 -388.62364 0 1537100 -388.62364 -388.62364 6.4634877e-07 -1.665853e-05 3.2993362e-06 1.529824e-05 -388.62364 0 1537200 -388.62364 -388.62364 -4.4405854e-10 -1.6623023e-07 7.3673133e-08 9.122492e-08 -388.62364 0 1537294 -388.62364 -388.62364 -7.3093661e-09 -5.7123338e-09 -9.217877e-09 -6.9978875e-09 -388.62364 0 Loop time of 0.718466 on 1 procs for 889 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.621680779 -388.623640462 -388.623640462 Force two-norm initial, final = 0.407434 1.78772e-11 Force max component initial, final = 0.31389 1.11653e-11 Final line search alpha, max atom move = 1 1.11653e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58624 | 0.58624 | 0.58624 | 0.0 | 81.60 Neigh | 0.042332 | 0.042332 | 0.042332 | 0.0 | 5.89 Comm | 0.023431 | 0.023431 | 0.023431 | 0.0 | 3.26 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.11 Other | | 0.06551 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 98 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 : 1537294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537294 -388.61816 -388.61816 77.513032 179.20617 -28.473429 81.80635 -388.61816 0 1537300 -388.6184 -388.6184 18.955852 16.345672 21.730759 18.791126 -388.6184 0 1537400 -388.61868 -388.61868 3.9995129 5.7288054 3.2211487 3.0485847 -388.61868 0 1537500 -388.61868 -388.61868 0.51050979 0.076166805 0.090463718 1.3648988 -388.61868 0 1537600 -388.61868 -388.61868 0.44885242 0.89519205 0.7889874 -0.33762218 -388.61868 0 1537700 -388.61868 -388.61868 0.88384911 0.85358932 0.24023281 1.5577252 -388.61868 0 1537800 -388.61868 -388.61868 -0.034713995 0.073396891 -0.30480979 0.12727092 -388.61868 0 1537900 -388.61868 -388.61868 -0.031464771 -0.075973036 0.11255391 -0.13097519 -388.61868 0 1538000 -388.61868 -388.61868 -0.26385323 -0.25783829 -0.29177703 -0.24194436 -388.61868 0 1538100 -388.61868 -388.61868 -0.002035961 -0.0020598434 -0.0017085507 -0.0023394888 -388.61868 0 1538200 -388.61868 -388.61868 5.8473432e-07 -1.8388285e-06 -1.6382576e-06 5.2312891e-06 -388.61868 0 1538300 -388.61868 -388.61868 1.0496845e-07 4.4020978e-08 2.1920618e-07 5.1678181e-08 -388.61868 0 1538400 -388.61868 -388.61868 5.2844366e-09 3.145987e-08 2.2080537e-08 -3.7687098e-08 -388.61868 0 1538499 -388.61868 -388.61868 2.1114698e-09 1.4807979e-08 -5.5631274e-10 -7.9172574e-09 -388.61868 0 Loop time of 0.901876 on 1 procs for 1205 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618164384 -388.618679677 -388.618679677 Force two-norm initial, final = 0.245575 2.19002e-11 Force max component initial, final = 0.217016 1.79338e-11 Final line search alpha, max atom move = 1 1.79338e-11 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77776 | 0.77776 | 0.77776 | 0.0 | 86.24 Neigh | 0.0092742 | 0.0092742 | 0.0092742 | 0.0 | 1.03 Comm | 0.027643 | 0.027643 | 0.027643 | 0.0 | 3.07 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.12 Other | | 0.08594 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538499 -388.6194 -388.6194 -21.893993 9.194612 -21.409672 -53.46692 -388.6194 0 1538500 -388.6194 -388.6194 16.074343 33.22752 16.667423 -1.6719138 -388.6194 0 1538600 -388.61943 -388.61943 0.37816489 0.66601222 -0.03581358 0.50429605 -388.61943 0 1538700 -388.61943 -388.61943 0.23346955 0.19214127 0.23297779 0.27528958 -388.61943 0 1538800 -388.61943 -388.61943 -0.0097013361 -0.028086574 0.025626383 -0.026643818 -388.61943 0 1538900 -388.61943 -388.61943 -0.0015664587 -0.011185213 -0.00010516241 0.0065909993 -388.61943 0 1539000 -388.61943 -388.61943 2.2089314e-05 1.9823672e-05 2.2738986e-05 2.3705283e-05 -388.61943 0 1539079 -388.61943 -388.61943 -5.6940984e-08 -2.5616241e-07 2.8683214e-07 -2.0149268e-07 -388.61943 0 Loop time of 0.431515 on 1 procs for 580 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.619398286 -388.619432117 -388.619432117 Force two-norm initial, final = 0.0708778 1.20008e-09 Force max component initial, final = 0.0647674 3.47429e-10 Final line search alpha, max atom move = 1 3.47429e-10 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37137 | 0.37137 | 0.37137 | 0.0 | 86.06 Neigh | 0.0036068 | 0.0036068 | 0.0036068 | 0.0 | 0.84 Comm | 0.014028 | 0.014028 | 0.014028 | 0.0 | 3.25 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.03 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.12 Other | | 0.04185 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539079 -388.62563 -388.62563 -118.42194 -164.27327 -14.552341 -176.44021 -388.62563 0 1539100 -388.62628 -388.62628 -45.250289 -39.652817 -34.172971 -61.925079 -388.62628 0 1539200 -388.6266 -388.6266 3.8820878 4.4945968 4.8825249 2.2691418 -388.6266 0 1539300 -388.62662 -388.62662 0.72770078 0.92073735 0.81757655 0.44478844 -388.62662 0 1539400 -388.62662 -388.62662 0.26054808 1.0199237 -0.7065688 0.46828936 -388.62662 0 1539500 -388.62662 -388.62662 0.18937596 0.17349359 0.19949619 0.19513808 -388.62662 0 1539570 -388.62662 -388.62662 0.021757659 0.0031938868 0.057332139 0.0047469512 -388.62662 0 Loop time of 0.416191 on 1 procs for 491 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.625629647 -388.626621399 -388.626621399 Force two-norm initial, final = 0.296885 7.18487e-05 Force max component initial, final = 0.213714 6.94044e-05 Final line search alpha, max atom move = 1 6.94044e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32458 | 0.32458 | 0.32458 | 0.0 | 77.99 Neigh | 0.038848 | 0.038848 | 0.038848 | 0.0 | 9.33 Comm | 0.014791 | 0.014791 | 0.014791 | 0.0 | 3.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.11 Other | | 0.03743 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539570 -388.63942 -388.63942 -154.04878 -232.68905 -5.7476989 -223.70959 -388.63942 0 1539600 -388.6409 -388.6409 -40.791026 -38.834369 -52.846967 -30.691743 -388.6409 0 1539700 -388.64146 -388.64146 -2.2508469 -2.2154332 -1.8418927 -2.6952148 -388.64146 0 1539800 -388.64146 -388.64146 0.71301051 1.1338376 0.7480068 0.25718712 -388.64146 0 1539900 -388.64146 -388.64146 0.043671684 0.16716132 0.010024455 -0.046170723 -388.64146 0 1540000 -388.64146 -388.64146 0.1002122 -0.054075646 -0.084081502 0.43879376 -388.64146 0 1540100 -388.64146 -388.64146 0.076252771 0.072360765 0.049554009 0.10684354 -388.64146 0 1540200 -388.64146 -388.64146 0.19840262 0.47359323 0.072987299 0.04862733 -388.64146 0 1540300 -388.64146 -388.64146 0.003214992 -0.00049550586 0.0027330491 0.0074074327 -388.64146 0 1540400 -388.64146 -388.64146 1.5438652e-06 -3.2763607e-05 1.4318955e-05 2.3076247e-05 -388.64146 0 1540500 -388.64146 -388.64146 1.0005039e-06 6.7244645e-07 1.3805669e-06 9.4849849e-07 -388.64146 0 1540600 -388.64146 -388.64146 -1.2950409e-09 -1.0374309e-09 -3.165858e-09 3.1816625e-10 -388.64146 0 1540649 -388.64146 -388.64146 -2.6259812e-09 1.5535352e-08 -2.5146385e-09 -2.0898657e-08 -388.64146 0 Loop time of 0.878472 on 1 procs for 1079 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 = -388.639419541 -388.641464342 -388.641464342 Force two-norm initial, final = 0.399831 3.26922e-11 Force max component initial, final = 0.281719 2.53016e-11 Final line search alpha, max atom move = 1 2.53016e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7291 | 0.7291 | 0.7291 | 0.0 | 83.00 Neigh | 0.034282 | 0.034282 | 0.034282 | 0.0 | 3.90 Comm | 0.02952 | 0.02952 | 0.02952 | 0.0 | 3.36 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.12 Other | | 0.08432 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540649 -388.66207 -388.66207 -163.38955 -223.34172 -8.3974215 -258.42952 -388.66207 0 1540700 -388.66521 -388.66521 12.7518 27.484601 52.099736 -41.328936 -388.66521 0 1540800 -388.66548 -388.66548 -10.646909 -9.2209795 -10.475452 -12.244294 -388.66548 0 1540900 -388.66548 -388.66548 0.7566766 0.49240138 1.1914068 0.5862216 -388.66548 0 1541000 -388.66548 -388.66548 -0.010880353 -0.011212683 -0.011228097 -0.01020028 -388.66548 0 1541100 -388.66548 -388.66548 -6.5199791e-06 3.0548818e-06 4.4418002e-05 -6.7032821e-05 -388.66548 0 1541200 -388.66548 -388.66548 3.8576822e-07 -1.5498884e-06 2.8638854e-06 -1.5669237e-07 -388.66548 0 1541300 -388.66548 -388.66548 7.7771787e-09 5.3642942e-09 1.0014762e-08 7.9524803e-09 -388.66548 0 1541396 -388.66548 -388.66548 -1.8929777e-10 1.4943813e-08 -9.4003771e-10 -1.4571669e-08 -388.66548 0 Loop time of 0.63794 on 1 procs for 747 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.662069379 -388.665479413 -388.665479413 Force two-norm initial, final = 0.429639 2.70122e-11 Force max component initial, final = 0.312702 1.80719e-11 Final line search alpha, max atom move = 1 1.80719e-11 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48918 | 0.48918 | 0.48918 | 0.0 | 76.68 Neigh | 0.068976 | 0.068976 | 0.068976 | 0.0 | 10.81 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 3.58 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.11 Other | | 0.05607 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 162 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541396 -388.69737 -388.69737 -183.39638 -198.63771 -30.252934 -321.29848 -388.69737 0 1541400 -388.69929 -388.69929 -143.18858 -48.235989 -269.32843 -112.00131 -388.69929 0 1541500 -388.70195 -388.70195 -33.129453 -60.295334 -30.552613 -8.5404127 -388.70195 0 1541600 -388.70204 -388.70204 4.5107704 3.6363559 -0.30893383 10.204889 -388.70204 0 1541700 -388.70205 -388.70205 1.8546846 2.784625 2.4833451 0.29608361 -388.70205 0 1541800 -388.70205 -388.70205 -0.26158307 0.91507145 -0.56187076 -1.1379499 -388.70205 0 1541900 -388.70205 -388.70205 0.025191307 0.038571623 0.024387934 0.012614364 -388.70205 0 1542000 -388.70205 -388.70205 -4.0383628e-05 -0.00013419587 -8.3396639e-05 9.6441625e-05 -388.70205 0 1542057 -388.70205 -388.70205 3.6638801e-05 8.4134449e-06 0.00018343781 -8.1934852e-05 -388.70205 0 Loop time of 0.640132 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.69736734 -388.702054972 -388.702054972 Force two-norm initial, final = 0.47868 2.68907e-07 Force max component initial, final = 0.388503 2.21616e-07 Final line search alpha, max atom move = 1 2.21616e-07 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44038 | 0.44038 | 0.44038 | 0.0 | 68.80 Neigh | 0.12289 | 0.12289 | 0.12289 | 0.0 | 19.20 Comm | 0.024972 | 0.024972 | 0.024972 | 0.0 | 3.90 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.10 Other | | 0.05113 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 299 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542057 -388.75041 -388.75041 -249.09037 -204.54491 -49.171643 -493.55456 -388.75041 0 1542100 -388.7569 -388.7569 -83.386937 -96.738021 -84.649181 -68.773609 -388.7569 0 1542200 -388.75745 -388.75745 -0.046714041 -0.81820561 0.12308241 0.55498107 -388.75745 0 1542300 -388.75747 -388.75747 0.064423502 0.40600967 -1.3913323 1.1785931 -388.75747 0 1542400 -388.75747 -388.75747 0.01151327 0.013739375 0.0059185517 0.014881884 -388.75747 0 1542500 -388.75747 -388.75747 4.6831789e-07 -3.2785296e-06 -6.8436345e-06 1.1527118e-05 -388.75747 0 1542600 -388.75747 -388.75747 4.3071789e-11 -1.8921834e-08 9.1414216e-09 9.9096276e-09 -388.75747 0 1542610 -388.75747 -388.75747 -6.3279239e-09 -2.0487646e-09 -2.1647301e-09 -1.4770277e-08 -388.75747 0 Loop time of 0.463273 on 1 procs for 553 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 = -388.750412403 -388.757467241 -388.757467241 Force two-norm initial, final = 0.67163 2.28308e-11 Force max component initial, final = 0.596319 1.78461e-11 Final line search alpha, max atom move = 1 1.78461e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35846 | 0.35846 | 0.35846 | 0.0 | 77.38 Neigh | 0.047098 | 0.047098 | 0.047098 | 0.0 | 10.17 Comm | 0.016518 | 0.016518 | 0.016518 | 0.0 | 3.57 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.03 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.10 Other | | 0.04059 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 117 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542610 -388.82815 -388.82815 -278.1314 -129.87423 -43.115546 -661.40443 -388.82815 0 1542700 -388.83689 -388.83689 8.7249081 10.872297 1.8439035 13.458524 -388.83689 0 1542800 -388.83693 -388.83693 1.2005878 -0.5431611 0.53713493 3.6077897 -388.83693 0 1542900 -388.83693 -388.83693 0.032749512 -0.32473449 0.052299518 0.37068351 -388.83693 0 1543000 -388.83693 -388.83693 -0.030787584 -0.017102992 -0.00897352 -0.06628624 -388.83693 0 1543100 -388.83693 -388.83693 -0.001907581 -0.00252017 -0.0017193571 -0.0014832158 -388.83693 0 1543121 -388.83693 -388.83693 0.004281737 0.0037567178 0.00510705 0.0039814431 -388.83693 0 Loop time of 0.412134 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.828145813 -388.836930725 -388.836930725 Force two-norm initial, final = 0.843738 9.0403e-06 Force max component initial, final = 0.798395 6.15915e-06 Final line search alpha, max atom move = 1 6.15915e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32148 | 0.32148 | 0.32148 | 0.0 | 78.00 Neigh | 0.039488 | 0.039488 | 0.039488 | 0.0 | 9.58 Comm | 0.014554 | 0.014554 | 0.014554 | 0.0 | 3.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.10 Other | | 0.03607 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543121 -388.92775 -388.92775 -234.41746 -15.684177 -3.8925518 -683.67565 -388.92775 0 1543200 -388.93509 -388.93509 -35.558321 -20.212547 -57.777949 -28.684468 -388.93509 0 1543300 -388.93527 -388.93527 -1.8542588 -11.990969 6.1395401 0.28865243 -388.93527 0 1543400 -388.9353 -388.9353 2.296676 2.9619439 2.8951362 1.0329477 -388.9353 0 1543500 -388.9353 -388.9353 -0.11447275 -0.90947303 -0.60087142 1.1669262 -388.9353 0 1543600 -388.9353 -388.9353 -0.041015947 -0.042413649 -0.07949041 -0.0011437817 -388.9353 0 1543700 -388.9353 -388.9353 0.0028700822 0.0014958801 0.0015328239 0.0055815425 -388.9353 0 1543800 -388.9353 -388.9353 3.7410398e-06 5.1324429e-05 7.9179046e-05 -0.00011928035 -388.9353 0 1543900 -388.9353 -388.9353 -4.0393936e-07 -4.8024479e-07 -4.3984107e-07 -2.9173221e-07 -388.9353 0 1544000 -388.9353 -388.9353 -3.2801441e-09 -3.4211618e-09 -3.5794231e-09 -2.8398475e-09 -388.9353 0 1544013 -388.9353 -388.9353 8.135535e-10 8.2359501e-11 1.1196569e-09 1.2386441e-09 -388.9353 0 Loop time of 0.750671 on 1 procs for 892 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 = -388.927750281 -388.935301402 -388.935301402 Force two-norm initial, final = 0.85661 6.26909e-12 Force max component initial, final = 0.824602 1.49446e-12 Final line search alpha, max atom move = 1 1.49446e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58204 | 0.58204 | 0.58204 | 0.0 | 77.54 Neigh | 0.074242 | 0.074242 | 0.074242 | 0.0 | 9.89 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 3.64 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.10 Other | | 0.0661 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 188 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 : 1544013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544013 -389.03718 -389.03718 -209.40638 20.773094 8.4202651 -657.41249 -389.03718 0 1544100 -389.04388 -389.04388 0.79460424 1.078524 -0.18426941 1.4895581 -389.04388 0 1544200 -389.0439 -389.0439 -0.051617099 -0.044283626 0.082084109 -0.19265178 -389.0439 0 1544300 -389.0439 -389.0439 0.034360489 0.036596687 0.032526122 0.033958659 -389.0439 0 1544400 -389.0439 -389.0439 9.7845401e-07 1.4198789e-06 8.9075957e-08 1.4264072e-06 -389.0439 0 1544500 -389.0439 -389.0439 3.4353394e-07 3.4675385e-07 3.5163298e-07 3.3221499e-07 -389.0439 0 1544526 -389.0439 -389.0439 3.5397034e-09 8.1980917e-09 6.3014166e-09 -3.8803981e-09 -389.0439 0 Loop time of 0.439754 on 1 procs for 513 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.03718323 -389.043901387 -389.043901387 Force two-norm initial, final = 0.828838 5.93163e-11 Force max component initial, final = 0.792482 1.19898e-11 Final line search alpha, max atom move = 1 1.19898e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34914 | 0.34914 | 0.34914 | 0.0 | 79.39 Neigh | 0.033117 | 0.033117 | 0.033117 | 0.0 | 7.53 Comm | 0.015088 | 0.015088 | 0.015088 | 0.0 | 3.43 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.11 Other | | 0.04181 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544526 -389.14872 -389.14872 -195.13181 21.29711 -1.1811989 -605.51135 -389.14872 0 1544600 -389.15442 -389.15442 13.943866 26.579083 13.001457 2.2510586 -389.15442 0 1544700 -389.15444 -389.15444 -1.6740654 -3.3115948 -1.1585293 -0.552072 -389.15444 0 1544800 -389.15444 -389.15444 -0.84650895 -0.74321078 -1.8594096 0.063093512 -389.15444 0 1544900 -389.15444 -389.15444 -0.036443302 -0.014331034 -0.039912472 -0.055086401 -389.15444 0 1545000 -389.15444 -389.15444 2.5990614e-05 -0.00017458609 0.00020432149 4.8236441e-05 -389.15444 0 1545100 -389.15444 -389.15444 2.1045563e-06 2.2047345e-06 2.1321367e-06 1.9767979e-06 -389.15444 0 1545200 -389.15444 -389.15444 6.8322957e-08 6.450954e-08 8.4727586e-08 5.5731745e-08 -389.15444 0 1545278 -389.15444 -389.15444 -1.6115826e-08 -1.5153108e-08 -1.3714874e-08 -1.9479497e-08 -389.15444 0 Loop time of 0.606954 on 1 procs for 752 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 = -389.148717734 -389.154441042 -389.154441042 Force two-norm initial, final = 0.768205 3.45875e-11 Force max component initial, final = 0.729624 2.34802e-11 Final line search alpha, max atom move = 1 2.34802e-11 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5032 | 0.5032 | 0.5032 | 0.0 | 82.91 Neigh | 0.023653 | 0.023653 | 0.023653 | 0.0 | 3.90 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 3.26 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.12 Other | | 0.05943 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545278 -389.25359 -389.25359 -204.06174 -13.779561 -25.964672 -572.44098 -389.25359 0 1545300 -389.25825 -389.25825 -57.512736 -48.28556 -65.768266 -58.484382 -389.25825 0 1545400 -389.25864 -389.25864 6.9831925 4.0008793 2.2299836 14.718715 -389.25864 0 1545500 -389.25868 -389.25868 3.9047971 0.16917587 -0.075759125 11.620975 -389.25868 0 1545600 -389.25869 -389.25869 1.8041232 0.72755103 0.83888832 3.8459303 -389.25869 0 1545700 -389.25869 -389.25869 -0.15495923 -0.093961491 -0.26809843 -0.10281778 -389.25869 0 1545800 -389.25869 -389.25869 0.00026303148 -0.00079666766 0.0070276297 -0.0054418676 -389.25869 0 1545900 -389.25869 -389.25869 0.00079187336 0.00054342714 0.00085521683 0.00097697609 -389.25869 0 1546000 -389.25869 -389.25869 -1.3763902e-05 -2.3438204e-05 -8.9719554e-06 -8.881546e-06 -389.25869 0 1546100 -389.25869 -389.25869 -1.0668197e-08 6.5124728e-08 -5.5124746e-08 -4.2004574e-08 -389.25869 0 1546133 -389.25869 -389.25869 5.2489316e-09 7.3259951e-09 1.11214e-08 -2.7005998e-09 -389.25869 0 Loop time of 0.793514 on 1 procs for 855 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253589903 -389.258692298 -389.258692298 Force two-norm initial, final = 0.726861 2.09149e-11 Force max component initial, final = 0.689561 1.33922e-11 Final line search alpha, max atom move = 1 1.33922e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55456 | 0.55456 | 0.55456 | 0.0 | 69.89 Neigh | 0.14343 | 0.14343 | 0.14343 | 0.0 | 18.07 Comm | 0.029667 | 0.029667 | 0.029667 | 0.0 | 3.74 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.09 Other | | 0.06495 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 348 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1546133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546133 -389.34643 -389.34643 -239.52201 -105.01051 -50.161491 -563.39404 -389.34643 0 1546200 -389.35112 -389.35112 21.020415 13.131411 15.878233 34.051602 -389.35112 0 1546300 -389.35123 -389.35123 -6.0918228 -2.9941515 -2.1127776 -13.168539 -389.35123 0 1546400 -389.35123 -389.35123 0.35329323 0.14362 -0.22985129 1.146111 -389.35123 0 1546500 -389.35123 -389.35123 0.040518046 -0.49531861 1.7993821 -1.1825094 -389.35123 0 1546600 -389.35123 -389.35123 0.077727256 0.038975142 0.077197069 0.11700956 -389.35123 0 1546700 -389.35123 -389.35123 -0.0062066078 -0.013426963 -0.0088988584 0.003705998 -389.35123 0 1546800 -389.35123 -389.35123 -0.00034332622 0.0028169252 -0.00060059571 -0.0032463082 -389.35123 0 1546900 -389.35123 -389.35123 -0.0017425462 -0.0017018699 -0.0017866812 -0.0017390874 -389.35123 0 1547000 -389.35123 -389.35123 1.0944401e-08 5.7113516e-08 -5.6075136e-08 3.1794822e-08 -389.35123 0 1547070 -389.35123 -389.35123 -3.3794629e-09 -6.9264774e-09 -3.1803385e-09 -3.1572935e-11 -389.35123 0 Loop time of 0.819091 on 1 procs for 937 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.346434533 -389.351234803 -389.351234803 Force two-norm initial, final = 0.725108 1.09522e-11 Force max component initial, final = 0.678458 8.33664e-12 Final line search alpha, max atom move = 1 8.33664e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61185 | 0.61185 | 0.61185 | 0.0 | 74.70 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 12.88 Comm | 0.029236 | 0.029236 | 0.029236 | 0.0 | 3.57 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.10 Other | | 0.07151 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 253 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 : 1547070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547070 -389.42377 -389.42377 -233.4668 -151.9742 -45.472974 -502.95321 -389.42377 0 1547100 -389.42727 -389.42727 28.316146 18.777094 -4.3915384 70.562881 -389.42727 0 1547200 -389.42753 -389.42753 -1.5533027 4.6031646 -5.9170996 -3.3459731 -389.42753 0 1547300 -389.42753 -389.42753 -1.3480135 -1.8256551 -1.4691577 -0.74922761 -389.42753 0 1547400 -389.42753 -389.42753 -0.075569643 -0.16998702 -0.1646442 0.1079223 -389.42753 0 1547500 -389.42753 -389.42753 0.053140852 0.021505346 0.065919634 0.071997576 -389.42753 0 1547600 -389.42753 -389.42753 -0.016958036 -0.008776984 -0.021778639 -0.020318484 -389.42753 0 1547621 -389.42753 -389.42753 0.0099369319 -0.011542056 0.023949432 0.017403419 -389.42753 0 Loop time of 0.42949 on 1 procs for 551 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.423768477 -389.427533697 -389.427533697 Force two-norm initial, final = 0.661234 3.88049e-05 Force max component initial, final = 0.60546 2.8818e-05 Final line search alpha, max atom move = 1 2.8818e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34845 | 0.34845 | 0.34845 | 0.0 | 81.13 Neigh | 0.025797 | 0.025797 | 0.025797 | 0.0 | 6.01 Comm | 0.014256 | 0.014256 | 0.014256 | 0.0 | 3.32 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.11 Other | | 0.04041 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 68 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547621 -389.48049 -389.48049 -178.58953 -171.58677 -17.495787 -346.68605 -389.48049 0 1547700 -389.48245 -389.48245 28.955224 27.098157 23.282506 36.48501 -389.48245 0 1547800 -389.48247 -389.48247 1.0186237 1.5127268 1.2160336 0.32711055 -389.48247 0 1547900 -389.48247 -389.48247 -0.13327653 -0.0072309383 -0.15506164 -0.23753701 -389.48247 0 1548000 -389.48247 -389.48247 -0.016071928 -0.09732239 0.058005632 -0.0088990277 -389.48247 0 1548100 -389.48247 -389.48247 -0.00010789781 -0.00011354889 -9.1526684e-05 -0.00011861785 -389.48247 0 1548200 -389.48247 -389.48247 -3.4474267e-06 -3.6228143e-06 -3.0161324e-06 -3.7033334e-06 -389.48247 0 1548300 -389.48247 -389.48247 8.7922729e-09 2.0043072e-08 4.7605074e-09 1.5732389e-09 -389.48247 0 1548400 -389.48247 -389.48247 1.6651354e-10 -1.8092653e-11 2.5853403e-10 2.5909924e-10 -389.48247 0 1548458 -389.48247 -389.48247 1.0319735e-09 1.8409296e-09 9.0088375e-12 1.2459822e-09 -389.48247 0 Loop time of 0.648173 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.4804877 -389.482466485 -389.482466485 Force two-norm initial, final = 0.485722 2.91587e-12 Force max component initial, final = 0.417203 2.21488e-12 Final line search alpha, max atom move = 1 2.21488e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54059 | 0.54059 | 0.54059 | 0.0 | 83.40 Neigh | 0.022709 | 0.022709 | 0.022709 | 0.0 | 3.50 Comm | 0.020947 | 0.020947 | 0.020947 | 0.0 | 3.23 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.06299 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 53 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 : 1548458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548458 -389.5122 -389.5122 -83.199793 -155.45244 32.173347 -126.32029 -389.5122 0 1548500 -389.51259 -389.51259 1.3111034 4.6758503 -6.7929793 6.0504391 -389.51259 0 1548600 -389.5126 -389.5126 -0.10311794 -0.010780937 0.77472491 -1.0732978 -389.5126 0 1548700 -389.5126 -389.5126 -1.0605799 -0.71903001 -0.92704616 -1.5356636 -389.5126 0 1548800 -389.5126 -389.5126 -0.056147003 -0.062853324 -0.091732427 -0.013855257 -389.5126 0 1548859 -389.5126 -389.5126 -0.0012624388 0.0025614439 -0.0059963944 -0.000352366 -389.5126 0 Loop time of 0.300991 on 1 procs for 401 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 = -389.51219684 -389.51260148 -389.51260148 Force two-norm initial, final = 0.252779 7.91923e-06 Force max component initial, final = 0.187025 7.21246e-06 Final line search alpha, max atom move = 1 7.21246e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25298 | 0.25298 | 0.25298 | 0.0 | 84.05 Neigh | 0.0088432 | 0.0088432 | 0.0088432 | 0.0 | 2.94 Comm | 0.0097001 | 0.0097001 | 0.0097001 | 0.0 | 3.22 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.13 Other | | 0.02902 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548859 -389.51868 -389.51868 43.548919 -76.981458 85.207243 122.42097 -389.51868 0 1548900 -389.5188 -389.5188 -2.0917802 -0.75297814 -4.0307738 -1.4915888 -389.5188 0 1549000 -389.5188 -389.5188 -0.62870671 -1.0894801 -0.4705862 -0.3260538 -389.5188 0 1549100 -389.5188 -389.5188 -0.042902242 -0.05524633 -0.033929917 -0.039530479 -389.5188 0 1549200 -389.5188 -389.5188 -0.056790614 -0.10699269 -0.070733871 0.0073547246 -389.5188 0 1549300 -389.5188 -389.5188 -5.8753546e-07 1.3211581e-05 -1.5168447e-05 1.942598e-07 -389.5188 0 1549400 -389.5188 -389.5188 -1.1312806e-07 -2.2730292e-07 -9.0066415e-08 -2.2014829e-08 -389.5188 0 1549500 -389.5188 -389.5188 2.3615793e-09 -1.4460511e-10 6.0551379e-09 1.174205e-09 -389.5188 0 1549508 -389.5188 -389.5188 1.7620941e-09 1.6717133e-09 4.6658929e-09 -1.0513238e-09 -389.5188 0 Loop time of 0.497536 on 1 procs for 649 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.51868209 -389.518802419 -389.518802419 Force two-norm initial, final = 0.203441 7.56263e-12 Force max component initial, final = 0.147268 5.61265e-12 Final line search alpha, max atom move = 1 5.61265e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42233 | 0.42233 | 0.42233 | 0.0 | 84.88 Neigh | 0.0089722 | 0.0089722 | 0.0089722 | 0.0 | 1.80 Comm | 0.01595 | 0.01595 | 0.01595 | 0.0 | 3.21 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.03 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.12 Other | | 0.04957 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549508 -389.50367 -389.50367 107.62498 -24.314519 108.08368 239.10579 -389.50367 0 1549600 -389.50426 -389.50426 -2.6312419 -3.3623816 -1.8309527 -2.7003915 -389.50426 0 1549700 -389.50426 -389.50426 0.75011089 1.0902601 0.39496412 0.76510845 -389.50426 0 1549800 -389.50426 -389.50426 -0.49954487 -0.27805895 -0.6231033 -0.59747238 -389.50426 0 1549900 -389.50426 -389.50426 -0.045765928 -0.035638026 -0.057996521 -0.043663238 -389.50426 0 1549933 -389.50426 -389.50426 0.016773271 0.016729887 0.0017335257 0.031856401 -389.50426 0 Loop time of 0.349491 on 1 procs for 425 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 = -389.503669829 -389.504261771 -389.504261771 Force two-norm initial, final = 0.325966 6.28177e-05 Force max component initial, final = 0.287651 3.83208e-05 Final line search alpha, max atom move = 1 3.83208e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28424 | 0.28424 | 0.28424 | 0.0 | 81.33 Neigh | 0.018918 | 0.018918 | 0.018918 | 0.0 | 5.41 Comm | 0.01162 | 0.01162 | 0.01162 | 0.0 | 3.32 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.12 Other | | 0.03424 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1549933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549933 -389.47144 -389.47144 137.89607 14.642889 113.51274 285.53257 -389.47144 0 1550000 -389.47246 -389.47246 -0.31124129 -3.078217 5.9376057 -3.7931125 -389.47246 0 1550100 -389.47247 -389.47247 0.32327744 0.29176578 0.35942688 0.31863967 -389.47247 0 1550200 -389.47247 -389.47247 0.0056075767 -0.0041728472 0.011167786 0.0098277909 -389.47247 0 1550300 -389.47247 -389.47247 -0.0015575847 -0.00083882001 -0.00051852114 -0.0033154129 -389.47247 0 1550314 -389.47247 -389.47247 -0.0033999008 -0.01751392 0.010311846 -0.0029976285 -389.47247 0 Loop time of 0.303778 on 1 procs for 381 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.471444603 -389.472470474 -389.472470474 Force two-norm initial, final = 0.386368 2.53974e-05 Force max component initial, final = 0.343546 2.10778e-05 Final line search alpha, max atom move = 1 2.10778e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24493 | 0.24493 | 0.24493 | 0.0 | 80.63 Neigh | 0.020821 | 0.020821 | 0.020821 | 0.0 | 6.85 Comm | 0.0099316 | 0.0099316 | 0.0099316 | 0.0 | 3.27 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.03 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.12 Other | | 0.02767 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550314 -389.42657 -389.42657 111.79026 -20.242197 100.13203 255.48096 -389.42657 0 1550400 -389.42765 -389.42765 -0.34758244 -0.33614015 -0.24839506 -0.45821212 -389.42765 0 1550500 -389.42765 -389.42765 -0.45791479 0.15666286 -1.6311796 0.10077234 -389.42765 0 1550600 -389.42765 -389.42765 -0.62010183 -0.38624824 -0.88895659 -0.58510065 -389.42765 0 1550700 -389.42765 -389.42765 -0.10944527 0.33115107 -0.3882412 -0.27124566 -389.42765 0 1550800 -389.42765 -389.42765 -0.0034980129 -0.0034690533 -0.0042116244 -0.0028133609 -389.42765 0 1550900 -389.42765 -389.42765 -0.0072192442 -0.0092439611 -0.0051463954 -0.007267376 -389.42765 0 1550981 -389.42765 -389.42765 0.00042615635 0.00068890097 -0.0004574182 0.0010469863 -389.42765 0 Loop time of 0.51851 on 1 procs for 667 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 = -389.426567791 -389.427650294 -389.427650294 Force two-norm initial, final = 0.352515 1.61866e-06 Force max component initial, final = 0.307434 1.2598e-06 Final line search alpha, max atom move = 1 1.2598e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44042 | 0.44042 | 0.44042 | 0.0 | 84.94 Neigh | 0.011072 | 0.011072 | 0.011072 | 0.0 | 2.14 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 3.12 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.12 Other | | 0.05011 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550981 -389.47258 -389.47258 -94.72728 -12.563556 -50.967406 -220.65088 -389.47258 0 1551000 -389.47349 -389.47349 -2.2628189 -5.6644144 0.76789018 -1.8919326 -389.47349 0 1551100 -389.47354 -389.47354 1.3150638 1.8593962 1.7115259 0.37426923 -389.47354 0 1551200 -389.47354 -389.47354 2.0039658 3.2129476 2.1046458 0.69430397 -389.47354 0 1551300 -389.47354 -389.47354 0.36876028 0.27332014 0.28244599 0.5505147 -389.47354 0 1551400 -389.47354 -389.47354 -0.0059094806 -0.0091264359 -0.0056432372 -0.0029587688 -389.47354 0 1551500 -389.47354 -389.47354 -8.9722267e-05 -0.0020277013 0.001426364 0.00033217049 -389.47354 0 1551600 -389.47354 -389.47354 8.9099415e-06 5.40583e-05 6.5721636e-05 -9.3050111e-05 -389.47354 0 1551700 -389.47354 -389.47354 -3.3853453e-06 -3.5113745e-06 -3.2328742e-06 -3.4117871e-06 -389.47354 0 1551800 -389.47354 -389.47354 -4.4055826e-09 -2.6471566e-10 -1.8202617e-08 5.2505851e-09 -389.47354 0 1551900 -389.47354 -389.47354 2.5864584e-09 1.041648e-08 1.2336103e-09 -3.890715e-09 -389.47354 0 1551939 -389.47354 -389.47354 2.7115665e-09 3.0425265e-09 -1.2277865e-09 6.3199595e-09 -389.47354 0 Loop time of 0.746153 on 1 procs for 958 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 = -389.472580676 -389.47353764 -389.47353764 Force two-norm initial, final = 0.295129 1.11413e-11 Force max component initial, final = 0.265552 7.60663e-12 Final line search alpha, max atom move = 1 7.60663e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63249 | 0.63249 | 0.63249 | 0.0 | 84.77 Neigh | 0.019316 | 0.019316 | 0.019316 | 0.0 | 2.59 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 3.07 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.03 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.12 Other | | 0.07034 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1551939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551939 -389.42424 -389.42424 56.174462 -67.062373 73.022779 162.56298 -389.42424 0 1552000 -389.42492 -389.42492 3.2988307 10.046351 1.0681688 -1.2180273 -389.42492 0 1552100 -389.42492 -389.42492 0.13157605 0.40874107 -0.58291297 0.56890005 -389.42492 0 1552200 -389.42492 -389.42492 -0.27520239 -0.30603298 -0.1661197 -0.35345448 -389.42492 0 1552300 -389.42492 -389.42492 -0.025101834 -0.028149053 -0.022245785 -0.024910663 -389.42492 0 1552400 -389.42492 -389.42492 0.00047114362 0.00039064952 0.00047331492 0.00054946644 -389.42492 0 1552500 -389.42492 -389.42492 3.9405195e-09 4.5029806e-08 -4.1911148e-08 8.702901e-09 -389.42492 0 1552600 -389.42492 -389.42492 5.4862061e-09 9.243237e-10 7.878456e-09 7.6558385e-09 -389.42492 0 1552642 -389.42492 -389.42492 -3.6618897e-09 -4.4403783e-09 -3.2265602e-09 -3.3187306e-09 -389.42492 0 Loop time of 0.554564 on 1 procs for 703 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 = -389.424244852 -389.424922743 -389.424922743 Force two-norm initial, final = 0.249749 8.30345e-12 Force max component initial, final = 0.195624 5.34438e-12 Final line search alpha, max atom move = 1 5.34438e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46609 | 0.46609 | 0.46609 | 0.0 | 84.05 Neigh | 0.01871 | 0.01871 | 0.01871 | 0.0 | 3.37 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 3.11 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.12 Other | | 0.05172 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1552642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552642 -389.37399 -389.37399 99.03102 17.610369 63.927794 215.5549 -389.37399 0 1552700 -389.37481 -389.37481 2.9563027 1.7965203 0.51638963 6.5559982 -389.37481 0 1552800 -389.37481 -389.37481 0.57897904 0.026878146 0.74783647 0.9622225 -389.37481 0 1552900 -389.37482 -389.37482 0.065032687 1.657474 -1.0085704 -0.45380559 -389.37482 0 1553000 -389.37482 -389.37482 -0.34411647 -0.4052444 -0.41706691 -0.2100381 -389.37482 0 1553100 -389.37482 -389.37482 -0.00039510098 -1.4981413e-05 -0.00018192718 -0.00098839434 -389.37482 0 1553200 -389.37482 -389.37482 -6.8247232e-05 -6.1731462e-05 -7.205801e-05 -7.0952224e-05 -389.37482 0 1553300 -389.37482 -389.37482 -2.9676616e-08 -3.9324573e-07 1.1577955e-07 1.8843634e-07 -389.37482 0 1553400 -389.37482 -389.37482 6.9205262e-09 5.4847092e-09 8.6356163e-09 6.6412531e-09 -389.37482 0 1553412 -389.37482 -389.37482 -2.8270882e-09 3.3014235e-09 -5.283042e-09 -6.499646e-09 -389.37482 0 Loop time of 0.606643 on 1 procs for 770 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 = -389.373986429 -389.374816316 -389.374816316 Force two-norm initial, final = 0.29036 1.1923e-11 Force max component initial, final = 0.259408 7.82151e-12 Final line search alpha, max atom move = 1 7.82151e-12 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51089 | 0.51089 | 0.51089 | 0.0 | 84.22 Neigh | 0.019055 | 0.019055 | 0.019055 | 0.0 | 3.14 Comm | 0.01879 | 0.01879 | 0.01879 | 0.0 | 3.10 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.12 Other | | 0.05703 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553412 -389.32912 -389.32912 166.2927 137.912 60.927002 300.03909 -389.32912 0 1553500 -389.33011 -389.33011 8.8451864 12.10032 8.5177451 5.9174938 -389.33011 0 1553600 -389.33012 -389.33012 0.15872164 0.025091328 0.68423484 -0.23316125 -389.33012 0 1553700 -389.33012 -389.33012 0.23367736 0.26508155 0.20233672 0.2336138 -389.33012 0 1553800 -389.33012 -389.33012 -0.013416143 -0.17181665 -0.023715154 0.15528338 -389.33012 0 1553865 -389.33012 -389.33012 -0.0004698131 -0.00058155265 -0.00033654631 -0.00049134033 -389.33012 0 Loop time of 0.379825 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.329120695 -389.330118742 -389.330118742 Force two-norm initial, final = 0.416007 3.31228e-06 Force max component initial, final = 0.361124 7.00015e-07 Final line search alpha, max atom move = 1 7.00015e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30564 | 0.30564 | 0.30564 | 0.0 | 80.47 Neigh | 0.026989 | 0.026989 | 0.026989 | 0.0 | 7.11 Comm | 0.012352 | 0.012352 | 0.012352 | 0.0 | 3.25 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.12 Other | | 0.03431 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 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 : 1553865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553865 -389.29331 -389.29331 217.37172 234.61574 57.710486 359.78894 -389.29331 0 1553900 -389.29426 -389.29426 19.227023 37.88444 -6.834574 26.631203 -389.29426 0 1554000 -389.29432 -389.29432 2.3035179 1.2999372 3.4785862 2.1320302 -389.29432 0 1554100 -389.29432 -389.29432 -2.051744 -2.0740213 -1.2453837 -2.8358271 -389.29432 0 1554200 -389.29432 -389.29432 0.31391084 0.51446221 -0.14307341 0.57034372 -389.29432 0 1554300 -389.29432 -389.29432 0.038119866 0.034209556 0.038914339 0.041235702 -389.29432 0 1554332 -389.29432 -389.29432 0.00075898176 -0.0030562657 0.0058855551 -0.0005523441 -389.29432 0 Loop time of 0.365228 on 1 procs for 467 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.293308244 -389.294323547 -389.294323547 Force two-norm initial, final = 0.528603 1.55464e-05 Force max component initial, final = 0.433131 7.0888e-06 Final line search alpha, max atom move = 1 7.0888e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30006 | 0.30006 | 0.30006 | 0.0 | 82.16 Neigh | 0.020066 | 0.020066 | 0.020066 | 0.0 | 5.49 Comm | 0.01163 | 0.01163 | 0.01163 | 0.0 | 3.18 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.11 Other | | 0.03299 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 48 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554332 -389.26631 -389.26631 237.00352 255.60837 49.944095 405.45811 -389.26631 0 1554400 -389.26732 -389.26732 -2.5276154 25.740637 -13.451324 -19.87216 -389.26732 0 1554500 -389.26736 -389.26736 -5.9970214 -2.6326798 -7.1817359 -8.1766485 -389.26736 0 1554600 -389.26736 -389.26736 0.41326875 0.22362842 0.16252649 0.85365133 -389.26736 0 1554700 -389.26736 -389.26736 -0.081432384 -0.37648139 0.28464526 -0.15246102 -389.26736 0 1554800 -389.26736 -389.26736 -0.00086561797 -0.0075685895 -0.0092512038 0.014222939 -389.26736 0 1554900 -389.26736 -389.26736 -0.0004500863 -0.00047490318 -0.00044888648 -0.00042646925 -389.26736 0 1554926 -389.26736 -389.26736 -1.9261312e-06 -1.2403743e-05 8.7691067e-06 -2.1437575e-06 -389.26736 0 Loop time of 0.467013 on 1 procs for 594 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 = -389.266314428 -389.267362091 -389.267362091 Force two-norm initial, final = 0.585101 3.62919e-08 Force max component initial, final = 0.488246 1.49376e-08 Final line search alpha, max atom move = 1 1.49376e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37526 | 0.37526 | 0.37526 | 0.0 | 80.35 Neigh | 0.035274 | 0.035274 | 0.035274 | 0.0 | 7.55 Comm | 0.015352 | 0.015352 | 0.015352 | 0.0 | 3.29 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.11 Other | | 0.04053 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 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 : 1554926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554926 -389.24751 -389.24751 198.58347 161.57207 32.001552 402.17678 -389.24751 0 1555000 -389.24834 -389.24834 10.166191 11.654198 7.5887279 11.255646 -389.24834 0 1555100 -389.24837 -389.24837 -0.085788178 -0.063760284 -0.1152482 -0.078356052 -389.24837 0 1555200 -389.24837 -389.24837 -0.09085229 -0.038335482 -0.039484278 -0.19473711 -389.24837 0 1555300 -389.24837 -389.24837 0.066228016 0.13173408 -0.37160439 0.43855435 -389.24837 0 1555359 -389.24837 -389.24837 0.013534176 -0.052611604 0.058890434 0.034323699 -389.24837 0 Loop time of 0.348605 on 1 procs for 433 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247505351 -389.248372471 -389.248372471 Force two-norm initial, final = 0.526607 0.000110775 Force max component initial, final = 0.484439 7.09688e-05 Final line search alpha, max atom move = 1 7.09688e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2813 | 0.2813 | 0.2813 | 0.0 | 80.69 Neigh | 0.024289 | 0.024289 | 0.024289 | 0.0 | 6.97 Comm | 0.011356 | 0.011356 | 0.011356 | 0.0 | 3.26 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.12 Other | | 0.03117 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 62 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555359 -389.23544 -389.23544 141.58103 23.773388 18.180628 382.78907 -389.23544 0 1555400 -389.23609 -389.23609 6.788301 -9.0588191 19.989684 9.4340379 -389.23609 0 1555500 -389.23616 -389.23616 -12.96254 -16.731432 -14.08002 -8.0761699 -389.23616 0 1555600 -389.23616 -389.23616 -0.075888038 -0.1355951 0.33551079 -0.4275798 -389.23616 0 1555700 -389.23616 -389.23616 -0.01162561 0.024564867 -0.032758913 -0.026682784 -389.23616 0 1555800 -389.23616 -389.23616 -0.00010120938 -9.8424807e-05 -0.00010784423 -9.7359117e-05 -389.23616 0 1555900 -389.23616 -389.23616 -1.4310478e-08 4.6926425e-09 1.4026156e-08 -6.1650233e-08 -389.23616 0 1556000 -389.23616 -389.23616 -1.969652e-09 -1.1567984e-08 -5.6777934e-09 1.1336821e-08 -389.23616 0 1556073 -389.23616 -389.23616 6.1939958e-09 1.1881346e-09 8.2458224e-09 9.1480304e-09 -389.23616 0 Loop time of 0.561042 on 1 procs for 714 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.235442467 -389.23616288 -389.23616288 Force two-norm initial, final = 0.464704 1.54187e-11 Force max component initial, final = 0.461201 1.10193e-11 Final line search alpha, max atom move = 1 1.10193e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45882 | 0.45882 | 0.45882 | 0.0 | 81.78 Neigh | 0.03332 | 0.03332 | 0.03332 | 0.0 | 5.94 Comm | 0.018662 | 0.018662 | 0.018662 | 0.0 | 3.33 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.11 Other | | 0.04953 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 80 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556073 -389.23033 -389.23033 84.722207 -90.580771 4.5440609 340.20333 -389.23033 0 1556100 -389.2308 -389.2308 1.0703386 0.63261027 1.4065691 1.1718363 -389.2308 0 1556200 -389.23091 -389.23091 2.0425822 1.7830751 2.8926891 1.4519824 -389.23091 0 1556300 -389.23091 -389.23091 0.21143539 0.13205176 0.15163045 0.35062394 -389.23091 0 1556400 -389.23091 -389.23091 0.088321739 0.07428588 0.14549486 0.045184472 -389.23091 0 1556500 -389.23091 -389.23091 0.00086217374 0.00064829398 0.0011806532 0.00075757399 -389.23091 0 1556600 -389.23091 -389.23091 1.8652133e-05 -2.9703646e-05 9.2890386e-05 -7.2303417e-06 -389.23091 0 1556700 -389.23091 -389.23091 3.6120991e-08 -4.1340394e-07 -2.5160759e-06 3.0378428e-06 -389.23091 0 1556742 -389.23091 -389.23091 1.1007596e-08 2.0647115e-08 1.395893e-09 1.0979779e-08 -389.23091 0 Loop time of 0.527094 on 1 procs for 669 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 = -389.230329189 -389.230912412 -389.230912412 Force two-norm initial, final = 0.426057 1.075e-10 Force max component initial, final = 0.409966 2.48895e-11 Final line search alpha, max atom move = 1 2.48895e-11 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43928 | 0.43928 | 0.43928 | 0.0 | 83.34 Neigh | 0.021543 | 0.021543 | 0.021543 | 0.0 | 4.09 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 3.30 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.11 Other | | 0.04813 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556742 -389.23295 -389.23295 60.944549 -115.94597 4.3199199 294.4597 -389.23295 0 1556800 -389.23338 -389.23338 1.2772853 5.6798672 -2.1100426 0.26203121 -389.23338 0 1556900 -389.23342 -389.23342 -0.41393784 0.26683982 -0.51562547 -0.99302785 -389.23342 0 1557000 -389.23342 -389.23342 0.1318295 1.4968245 0.31152049 -1.4128565 -389.23342 0 1557100 -389.23342 -389.23342 0.011881281 0.017623583 -0.030813484 0.048833746 -389.23342 0 1557200 -389.23342 -389.23342 0.00033147852 0.00084698932 -0.00027626129 0.00042370752 -389.23342 0 1557300 -389.23342 -389.23342 3.4410777e-05 3.9171956e-05 3.5305365e-05 2.8755009e-05 -389.23342 0 1557308 -389.23342 -389.23342 1.9923375e-06 1.2597447e-06 2.8494841e-06 1.8677835e-06 -389.23342 0 Loop time of 0.506097 on 1 procs for 566 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 = -389.232951205 -389.233417657 -389.233417657 Force two-norm initial, final = 0.3834 7.52698e-09 Force max component initial, final = 0.354884 3.43477e-09 Final line search alpha, max atom move = 1 3.43477e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39153 | 0.39153 | 0.39153 | 0.0 | 77.36 Neigh | 0.052015 | 0.052015 | 0.052015 | 0.0 | 10.28 Comm | 0.01763 | 0.01763 | 0.01763 | 0.0 | 3.48 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00052547 | 0.00052547 | 0.00052547 | 0.0 | 0.10 Other | | 0.04426 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1557308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557308 -389.24329 -389.24329 18.405661 -131.80349 10.014776 177.00569 -389.24329 0 1557400 -389.24357 -389.24357 4.9619874 8.1886795 4.738153 1.9591295 -389.24357 0 1557500 -389.24358 -389.24358 0.97559555 -0.70488533 0.97067754 2.6609944 -389.24358 0 1557600 -389.24358 -389.24358 0.34953532 0.11492936 0.83551663 0.098159979 -389.24358 0 1557700 -389.24358 -389.24358 -0.0010911718 0.0013308766 -0.012667345 0.0080629531 -389.24358 0 1557729 -389.24358 -389.24358 0.009904588 0.0093210383 0.0021928746 0.018199851 -389.24358 0 Loop time of 0.335233 on 1 procs for 421 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 = -389.243288554 -389.243579613 -389.243579613 Force two-norm initial, final = 0.271302 2.92549e-05 Force max component initial, final = 0.213348 2.19312e-05 Final line search alpha, max atom move = 1 2.19312e-05 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27565 | 0.27565 | 0.27565 | 0.0 | 82.23 Neigh | 0.017818 | 0.017818 | 0.017818 | 0.0 | 5.32 Comm | 0.011179 | 0.011179 | 0.011179 | 0.0 | 3.33 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.12 Other | | 0.03012 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557729 -389.26025 -389.26025 -24.456612 -125.66175 10.182222 42.10969 -389.26025 0 1557800 -389.26064 -389.26064 -0.031845852 -0.028749251 -0.050988461 -0.015799843 -389.26064 0 1557853 -389.26064 -389.26064 0.018920382 0.034327239 -0.0012205386 0.023654446 -389.26064 0 Loop time of 0.093189 on 1 procs for 124 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 = -389.260248306 -389.26063738 -389.26063738 Force two-norm initial, final = 0.176061 5.50802e-05 Force max component initial, final = 0.151466 4.13827e-05 Final line search alpha, max atom move = 1 4.13827e-05 Iterations, force evaluations = 124 248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076968 | 0.076968 | 0.076968 | 0.0 | 82.59 Neigh | 0.0048325 | 0.0048325 | 0.0048325 | 0.0 | 5.19 Comm | 0.0030289 | 0.0030289 | 0.0030289 | 0.0 | 3.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.02 Modify | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.12 Other | | 0.008228 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557853 -389.28264 -389.28264 -54.972283 -117.52669 1.681908 -49.072069 -389.28264 0 1557900 -389.28316 -389.28316 5.5998924 1.8473063 12.555618 2.3967529 -389.28316 0 1558000 -389.28316 -389.28316 -0.51699646 0.023385696 -0.68379622 -0.89057886 -389.28316 0 1558100 -389.28316 -389.28316 0.00040074065 0.00060760155 4.8019366e-05 0.00054660102 -389.28316 0 1558200 -389.28316 -389.28316 -5.1298455e-09 1.2454429e-07 8.1302996e-08 -2.2123682e-07 -389.28316 0 1558297 -389.28316 -389.28316 4.5340397e-08 2.9803003e-08 6.0596051e-08 4.5622138e-08 -389.28316 0 Loop time of 0.365279 on 1 procs for 444 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 = -389.282644375 -389.283164005 -389.283164005 Force two-norm initial, final = 0.172023 9.84916e-11 Force max component initial, final = 0.141652 7.30191e-11 Final line search alpha, max atom move = 1 7.30191e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30452 | 0.30452 | 0.30452 | 0.0 | 83.37 Neigh | 0.014316 | 0.014316 | 0.014316 | 0.0 | 3.92 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 3.24 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.11 Other | | 0.03409 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558297 -389.30568 -389.30568 -68.907555 -108.11301 -3.7528423 -94.856814 -389.30568 0 1558300 -389.30597 -389.30597 192.44078 262.47118 113.5076 201.34356 -389.30597 0 1558400 -389.30618 -389.30618 0.010409929 -0.020590623 0.46758017 -0.41575976 -389.30618 0 1558500 -389.30618 -389.30618 -0.070601161 0.40919276 -0.13659867 -0.48439757 -389.30618 0 1558600 -389.30618 -389.30618 -0.25535183 -0.28282451 -0.06891896 -0.41431202 -389.30618 0 1558700 -389.30618 -389.30618 0.003621327 0.0040690994 0.0021571863 0.0046376951 -389.30618 0 1558800 -389.30618 -389.30618 7.8672339e-05 6.8049156e-05 9.8597994e-05 6.9369867e-05 -389.30618 0 1558900 -389.30618 -389.30618 1.140243e-07 1.5025153e-07 8.5906938e-08 1.0591442e-07 -389.30618 0 1559000 -389.30618 -389.30618 1.2597539e-09 4.8137276e-09 9.6146609e-10 -1.9959319e-09 -389.30618 0 1559058 -389.30618 -389.30618 2.0211917e-09 5.6662017e-09 -4.1497144e-09 4.5470879e-09 -389.30618 0 Loop time of 0.611709 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.305675137 -389.306179105 -389.306179105 Force two-norm initial, final = 0.186296 1.16972e-11 Force max component initial, final = 0.130291 6.82818e-12 Final line search alpha, max atom move = 1 6.82818e-12 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51849 | 0.51849 | 0.51849 | 0.0 | 84.76 Neigh | 0.014119 | 0.014119 | 0.014119 | 0.0 | 2.31 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 3.23 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.12 Other | | 0.05847 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 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 : 1559058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559058 -389.32476 -389.32476 -53.234901 -51.94013 -18.939753 -88.824821 -389.32476 0 1559100 -389.32502 -389.32502 2.5391548 0.9766991 0.31858339 6.322182 -389.32502 0 1559200 -389.32503 -389.32503 1.138529 -0.1263524 1.0387761 2.5031632 -389.32503 0 1559300 -389.32503 -389.32503 -2.4614368 -2.527751 -2.7646062 -2.0919531 -389.32503 0 1559400 -389.32503 -389.32503 -0.12660647 -0.32232272 0.19250425 -0.25000095 -389.32503 0 1559500 -389.32503 -389.32503 0.0064412385 0.0064703678 0.0021926376 0.01066071 -389.32503 0 1559600 -389.32503 -389.32503 3.0278959e-05 -6.6429669e-06 9.3603795e-05 3.8760483e-06 -389.32503 0 1559615 -389.32503 -389.32503 0.00013236308 0.00020373231 5.4859007e-05 0.00013849794 -389.32503 0 Loop time of 0.428787 on 1 procs for 557 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.324761601 -389.325028789 -389.325028789 Force two-norm initial, final = 0.134034 3.05586e-07 Force max component initial, final = 0.107029 2.4546e-07 Final line search alpha, max atom move = 1 2.4546e-07 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35733 | 0.35733 | 0.35733 | 0.0 | 83.33 Neigh | 0.017491 | 0.017491 | 0.017491 | 0.0 | 4.08 Comm | 0.013747 | 0.013747 | 0.013747 | 0.0 | 3.21 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.03 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.13 Other | | 0.03956 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559615 -389.33598 -389.33598 -12.444844 38.776097 -28.278374 -47.832256 -389.33598 0 1559700 -389.33602 -389.33602 0.22715385 0.66464901 0.67736635 -0.6605538 -389.33602 0 1559800 -389.33602 -389.33602 1.3910658 1.4231384 1.5097947 1.2402644 -389.33602 0 1559900 -389.33602 -389.33602 0.2326043 0.28260383 0.25904289 0.15616618 -389.33602 0 1560000 -389.33602 -389.33602 -0.013381422 -0.010946687 -0.043254516 0.014056937 -389.33602 0 1560100 -389.33602 -389.33602 -9.7748275e-05 -7.1007558e-05 -9.9221366e-05 -0.0001230159 -389.33602 0 1560143 -389.33602 -389.33602 0.00010281358 0.00010215327 0.00011964526 8.6642215e-05 -389.33602 0 Loop time of 0.439951 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 = -389.335978885 -389.336023076 -389.336023076 Force two-norm initial, final = 0.0829471 2.24188e-07 Force max component initial, final = 0.0576282 1.44147e-07 Final line search alpha, max atom move = 1 1.44147e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37961 | 0.37961 | 0.37961 | 0.0 | 86.28 Neigh | 0.0034454 | 0.0034454 | 0.0034454 | 0.0 | 0.78 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 3.03 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.13 Other | | 0.04288 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560143 -389.33588 -389.33588 23.777124 106.55004 -32.525027 -2.6936408 -389.33588 0 1560200 -389.33592 -389.33592 0.22233803 0.071514196 0.21922583 0.37627405 -389.33592 0 1560300 -389.33592 -389.33592 0.0805325 0.11414439 0.077502322 0.049950788 -389.33592 0 1560400 -389.33592 -389.33592 0.0087174916 0.046529916 -0.019379536 -0.00099790485 -389.33592 0 1560500 -389.33592 -389.33592 0.00034455346 0.0016479057 -0.011974692 0.011360447 -389.33592 0 1560600 -389.33592 -389.33592 1.7821993e-06 1.5345435e-06 1.1218821e-06 2.6901722e-06 -389.33592 0 1560685 -389.33592 -389.33592 6.3351269e-09 1.4141787e-08 5.3998365e-09 -5.3624293e-10 -389.33592 0 Loop time of 0.403214 on 1 procs for 542 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 = -389.335879047 -389.335916254 -389.335916254 Force two-norm initial, final = 0.135569 3.20224e-11 Force max component initial, final = 0.128366 1.70355e-11 Final line search alpha, max atom move = 1 1.70355e-11 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35174 | 0.35174 | 0.35174 | 0.0 | 87.23 Neigh | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.23 Comm | 0.011878 | 0.011878 | 0.011878 | 0.0 | 2.95 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.03 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.11 Other | | 0.03811 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560685 -389.32163 -389.32163 56.976151 152.79742 -17.92197 36.053005 -389.32163 0 1560700 -389.32188 -389.32188 2.0487843 -1.745922 5.069337 2.8229379 -389.32188 0 1560800 -389.3219 -389.3219 -0.59874958 -3.5708531 1.1671885 0.6074159 -389.3219 0 1560900 -389.32191 -389.32191 2.1248163 4.0820693 2.0521781 0.24020149 -389.32191 0 1561000 -389.32191 -389.32191 -0.54236021 -0.51742034 -0.31124462 -0.79841566 -389.32191 0 1561100 -389.32191 -389.32191 -0.00027298342 0.00094570516 -0.0040641375 0.0022994821 -389.32191 0 1561200 -389.32191 -389.32191 -7.3870285e-06 -7.0261379e-06 -7.466527e-06 -7.6684205e-06 -389.32191 0 1561300 -389.32191 -389.32191 -1.5957191e-08 -1.3229064e-08 -2.9966094e-08 -4.6764161e-09 -389.32191 0 1561324 -389.32191 -389.32191 -3.4038533e-11 -1.0427442e-08 3.207094e-09 7.1182327e-09 -389.32191 0 Loop time of 0.51726 on 1 procs for 639 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.321632182 -389.32190639 -389.32190639 Force two-norm initial, final = 0.197948 1.59376e-11 Force max component initial, final = 0.18409 1.25624e-11 Final line search alpha, max atom move = 1 1.25624e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44405 | 0.44405 | 0.44405 | 0.0 | 85.85 Neigh | 0.0072827 | 0.0072827 | 0.0072827 | 0.0 | 1.41 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 3.02 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.11 Other | | 0.0496 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561324 -389.29094 -389.29094 80.098527 160.72391 7.061578 72.510096 -389.29094 0 1561400 -389.29169 -389.29169 0.93834226 0.76269474 1.0769091 0.97542291 -389.29169 0 1561500 -389.29169 -389.29169 0.11530411 0.10711086 0.19178592 0.047015534 -389.29169 0 1561600 -389.29169 -389.29169 0.56247041 0.64713109 0.76607746 0.27420269 -389.29169 0 1561700 -389.29169 -389.29169 0.096842083 0.095723531 0.10852101 0.086281711 -389.29169 0 1561800 -389.29169 -389.29169 0.00087192087 -0.0036129264 0.0028419354 0.0033867536 -389.29169 0 1561900 -389.29169 -389.29169 3.101358e-06 -1.1814668e-05 1.2331566e-05 8.7871768e-06 -389.29169 0 1562000 -389.29169 -389.29169 3.3029717e-05 2.6283527e-05 4.4234823e-05 2.85708e-05 -389.29169 0 1562100 -389.29169 -389.29169 -6.8084021e-08 -1.7655025e-07 2.8923428e-07 -3.1693609e-07 -389.29169 0 1562179 -389.29169 -389.29169 -3.2973719e-09 -5.7632621e-09 -3.5529432e-09 -5.7591034e-10 -389.29169 0 Loop time of 0.662363 on 1 procs for 855 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 = -389.290940021 -389.291693285 -389.291693285 Force two-norm initial, final = 0.233011 9.89087e-12 Force max component initial, final = 0.193661 6.94455e-12 Final line search alpha, max atom move = 1 6.94455e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57 | 0.57 | 0.57 | 0.0 | 86.06 Neigh | 0.0095928 | 0.0095928 | 0.0095928 | 0.0 | 1.45 Comm | 0.019786 | 0.019786 | 0.019786 | 0.0 | 2.99 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.12 Other | | 0.06207 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1562179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562179 -389.2421 -389.2421 90.057853 128.58296 24.029119 117.56148 -389.2421 0 1562200 -389.24357 -389.24357 8.1913599 18.357182 -9.0278018 15.2447 -389.24357 0 1562300 -389.24362 -389.24362 1.418098 2.1194066 1.1238085 1.011079 -389.24362 0 1562400 -389.24362 -389.24362 0.1242291 0.55057978 -0.07940546 -0.098487007 -389.24362 0 1562500 -389.24362 -389.24362 0.34429265 0.11967129 0.57863054 0.3345761 -389.24362 0 1562600 -389.24362 -389.24362 0.015538704 0.018645601 0.01122152 0.016748991 -389.24362 0 1562700 -389.24362 -389.24362 -0.00020489531 -6.0087937e-05 -0.0003411362 -0.00021346179 -389.24362 0 1562800 -389.24362 -389.24362 5.259468e-08 -9.377716e-08 7.5581938e-07 -5.0425818e-07 -389.24362 0 1562900 -389.24362 -389.24362 3.7493968e-08 4.1631008e-08 4.4244399e-08 2.6606496e-08 -389.24362 0 1562956 -389.24362 -389.24362 -1.1614451e-08 -3.4190149e-10 -1.9716443e-08 -1.4785007e-08 -389.24362 0 Loop time of 0.643955 on 1 procs for 777 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242103288 -389.243619409 -389.243619409 Force two-norm initial, final = 0.255115 3.01515e-11 Force max component initial, final = 0.154957 2.37635e-11 Final line search alpha, max atom move = 1 2.37635e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5448 | 0.5448 | 0.5448 | 0.0 | 84.60 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 2.73 Comm | 0.019611 | 0.019611 | 0.019611 | 0.0 | 3.05 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.12 Other | | 0.06106 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562956 -389.17517 -389.17517 77.219789 56.365917 27.796025 147.49742 -389.17517 0 1563000 -389.17738 -389.17738 0.82369777 -0.038037785 2.2187474 0.29038373 -389.17738 0 1563100 -389.17739 -389.17739 -0.39023038 -0.4827731 -0.39804262 -0.28987542 -389.17739 0 1563200 -389.17739 -389.17739 0.027004123 0.077982795 -0.1416724 0.14470197 -389.17739 0 1563300 -389.17739 -389.17739 -0.011249531 -0.05757006 -0.032670586 0.056492052 -389.17739 0 1563400 -389.17739 -389.17739 0.00044793542 0.0010825972 0.0036743586 -0.0034131496 -389.17739 0 1563500 -389.17739 -389.17739 3.2147115e-05 2.8948598e-05 3.2981769e-05 3.4510979e-05 -389.17739 0 1563588 -389.17739 -389.17739 3.2324885e-06 3.5687164e-06 2.4405784e-06 3.6881707e-06 -389.17739 0 Loop time of 0.491076 on 1 procs for 632 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 = -389.175171921 -389.177392689 -389.177392689 Force two-norm initial, final = 0.262314 6.9023e-09 Force max component initial, final = 0.177778 4.44546e-09 Final line search alpha, max atom move = 1 4.44546e-09 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41586 | 0.41586 | 0.41586 | 0.0 | 84.68 Neigh | 0.014261 | 0.014261 | 0.014261 | 0.0 | 2.90 Comm | 0.015013 | 0.015013 | 0.015013 | 0.0 | 3.06 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.12 Other | | 0.04523 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 36 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563588 -389.09196 -389.09196 52.796875 -43.149151 14.747358 186.79242 -389.09196 0 1563600 -389.09468 -389.09468 23.424432 5.4987447 106.82888 -42.054327 -389.09468 0 1563700 -389.09478 -389.09478 -1.3700816 -3.1987721 0.13391217 -1.045385 -389.09478 0 1563800 -389.09478 -389.09478 -1.4541273 -0.62974392 -0.68339621 -3.0492418 -389.09478 0 1563900 -389.09478 -389.09478 -0.60894506 -0.29067793 -0.71883267 -0.81732458 -389.09478 0 1564000 -389.09478 -389.09478 -0.006311318 -0.015427647 0.023249636 -0.026755943 -389.09478 0 1564018 -389.09478 -389.09478 -0.016585167 0.0023003268 -0.031652016 -0.020403812 -389.09478 0 Loop time of 0.37195 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.091958475 -389.094784274 -389.094784274 Force two-norm initial, final = 0.306396 5.76754e-05 Force max component initial, final = 0.225171 3.81548e-05 Final line search alpha, max atom move = 1 3.81548e-05 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30121 | 0.30121 | 0.30121 | 0.0 | 80.98 Neigh | 0.024912 | 0.024912 | 0.024912 | 0.0 | 6.70 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 3.17 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.03 Modify | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.12 Other | | 0.03348 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1564018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564018 -388.99793 -388.99793 70.808504 -70.579969 -2.2417003 285.24718 -388.99793 0 1564100 -389.00171 -389.00171 0.075669935 -0.66386213 0.71730842 0.17356351 -389.00171 0 1564200 -389.00172 -389.00172 0.83779665 0.23616642 0.85327672 1.4239468 -389.00172 0 1564300 -389.00172 -389.00172 0.52365868 0.37155415 0.89652518 0.30289671 -389.00172 0 1564400 -389.00172 -389.00172 -0.055760877 -0.053321088 -0.060168586 -0.053792957 -389.00172 0 1564500 -389.00172 -389.00172 -5.7323295e-05 -5.200824e-05 -5.2132814e-05 -6.782883e-05 -389.00172 0 1564600 -389.00172 -389.00172 -2.0637826e-07 -1.8689514e-08 -2.4049076e-07 -3.5995451e-07 -389.00172 0 1564700 -389.00172 -389.00172 3.7701046e-08 3.9256522e-08 3.8015428e-08 3.5831187e-08 -389.00172 0 1564775 -389.00172 -389.00172 1.1576473e-08 2.7482962e-08 1.7554178e-08 -1.030772e-08 -389.00172 0 Loop time of 0.608795 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 = -388.99793037 -389.001717764 -389.001717764 Force two-norm initial, final = 0.418773 4.2509e-11 Force max component initial, final = 0.343896 3.31476e-11 Final line search alpha, max atom move = 1 3.31476e-11 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51042 | 0.51042 | 0.51042 | 0.0 | 83.84 Neigh | 0.021472 | 0.021472 | 0.021472 | 0.0 | 3.53 Comm | 0.0189 | 0.0189 | 0.0189 | 0.0 | 3.10 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.12 Other | | 0.05716 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 54 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1564775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564775 -388.9018 -388.9018 94.012905 -66.578784 -25.053345 373.67084 -388.9018 0 1564800 -388.9059 -388.9059 10.591571 11.256151 11.369394 9.1491668 -388.9059 0 1564900 -388.90612 -388.90612 2.1931259 1.5824257 -2.2737057 7.2706577 -388.90612 0 1565000 -388.90613 -388.90613 0.553698 0.32814239 0.8402318 0.49271982 -388.90613 0 1565100 -388.90613 -388.90613 0.054540509 -0.096376067 0.10734806 0.15264953 -388.90613 0 1565200 -388.90613 -388.90613 -0.037511677 -0.035312358 -0.043052642 -0.034170032 -388.90613 0 1565300 -388.90613 -388.90613 -0.00061763484 -0.00022814308 -0.0015095632 -0.00011519822 -388.90613 0 1565400 -388.90613 -388.90613 -2.9296555e-06 2.8356065e-05 -9.4926734e-06 -2.7652358e-05 -388.90613 0 1565500 -388.90613 -388.90613 2.8643501e-08 -4.4269353e-08 -2.614507e-08 1.5634493e-07 -388.90613 0 1565553 -388.90613 -388.90613 7.7735746e-09 -1.3589342e-09 1.2162359e-08 1.2517299e-08 -388.90613 0 Loop time of 0.675628 on 1 procs for 778 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.901801988 -388.906126646 -388.906126646 Force two-norm initial, final = 0.511399 3.51083e-11 Force max component initial, final = 0.450587 1.50913e-11 Final line search alpha, max atom move = 1 1.50913e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55226 | 0.55226 | 0.55226 | 0.0 | 81.74 Neigh | 0.038682 | 0.038682 | 0.038682 | 0.0 | 5.73 Comm | 0.021452 | 0.021452 | 0.021452 | 0.0 | 3.18 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.03 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.11 Other | | 0.0623 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 80 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565553 -388.81032 -388.81032 125.66618 -39.571796 -31.719948 448.29029 -388.81032 0 1565600 -388.81517 -388.81517 0.75098149 0.3460265 6.2809924 -4.3740744 -388.81517 0 1565700 -388.8153 -388.8153 -2.1753937 -1.726677 -1.5010831 -3.2984209 -388.8153 0 1565800 -388.8153 -388.8153 -0.081812802 -0.069516759 -0.0019198426 -0.17400181 -388.8153 0 1565900 -388.8153 -388.8153 -0.019955953 -0.01798784 -0.010614571 -0.031265449 -388.8153 0 1566000 -388.8153 -388.8153 0.0061973852 -0.00044603389 0.0083523385 0.010685851 -388.8153 0 1566100 -388.8153 -388.8153 4.9854364e-05 -0.00010256104 7.4768005e-05 0.00017735612 -388.8153 0 1566200 -388.8153 -388.8153 1.1104361e-06 8.2803335e-07 1.1951502e-06 1.3081247e-06 -388.8153 0 1566266 -388.8153 -388.8153 -1.8705053e-07 -1.935951e-07 -1.8569726e-07 -1.8185922e-07 -388.8153 0 Loop time of 0.624777 on 1 procs for 713 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.810316115 -388.815302457 -388.815302457 Force two-norm initial, final = 0.588207 4.697e-10 Force max component initial, final = 0.540716 2.33646e-10 Final line search alpha, max atom move = 1 2.33646e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4922 | 0.4922 | 0.4922 | 0.0 | 78.78 Neigh | 0.05587 | 0.05587 | 0.05587 | 0.0 | 8.94 Comm | 0.020444 | 0.020444 | 0.020444 | 0.0 | 3.27 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.10 Other | | 0.05547 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 136 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566266 -388.73105 -388.73105 180.88124 50.195285 -4.5292722 496.97771 -388.73105 0 1566300 -388.73653 -388.73653 28.428502 -4.7975594 -21.252747 111.33581 -388.73653 0 1566400 -388.73708 -388.73708 -17.646425 -12.201245 -6.6581033 -34.079927 -388.73708 0 1566500 -388.73709 -388.73709 -0.28225286 -1.4167188 -0.028774127 0.5987344 -388.73709 0 1566600 -388.73709 -388.73709 -0.39033559 -0.50516323 -0.056335455 -0.60950809 -388.73709 0 1566700 -388.73709 -388.73709 -0.024921148 0.18483315 0.077730681 -0.33732727 -388.73709 0 1566800 -388.73709 -388.73709 -0.00011474881 -1.9733792e-05 0.000854495 -0.0011790076 -388.73709 0 1566900 -388.73709 -388.73709 -2.1627558e-05 -4.2416002e-05 2.450805e-05 -4.6974723e-05 -388.73709 0 1567000 -388.73709 -388.73709 6.195204e-09 -1.996117e-08 7.2524926e-09 3.1294289e-08 -388.73709 0 1567100 -388.73709 -388.73709 -1.9532612e-08 3.0844694e-09 -4.2174611e-08 -1.9507694e-08 -388.73709 0 1567149 -388.73709 -388.73709 8.0942968e-09 6.5419486e-09 1.597816e-08 1.7627814e-09 -388.73709 0 Loop time of 0.728189 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.73105164 -388.737089822 -388.737089822 Force two-norm initial, final = 0.641654 2.13344e-11 Force max component initial, final = 0.599687 1.92932e-11 Final line search alpha, max atom move = 1 1.92932e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5945 | 0.5945 | 0.5945 | 0.0 | 81.64 Neigh | 0.043973 | 0.043973 | 0.043973 | 0.0 | 6.04 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 3.17 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.11 Other | | 0.0657 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 100 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567149 -388.67188 -388.67188 241.05619 187.8249 35.509811 499.83387 -388.67188 0 1567200 -388.67825 -388.67825 19.194119 -5.8174965 48.16299 15.236862 -388.67825 0 1567300 -388.67875 -388.67875 -1.8931515 -4.9680194 -13.898268 13.186833 -388.67875 0 1567400 -388.67877 -388.67877 -1.3797463 0.93220607 2.4933056 -7.5647504 -388.67877 0 1567500 -388.67877 -388.67877 -0.23917963 -0.2659655 -0.26044688 -0.19112652 -388.67877 0 1567600 -388.67877 -388.67877 -0.29485152 0.43188299 0.071558068 -1.3879956 -388.67877 0 1567700 -388.67877 -388.67877 -0.13370469 -0.30968649 0.18045165 -0.27187922 -388.67877 0 1567800 -388.67877 -388.67877 -0.23973426 0.092234615 -0.21840643 -0.59303098 -388.67877 0 1567900 -388.67877 -388.67877 -0.030974733 -0.02589489 -0.0019887542 -0.065040555 -388.67877 0 1568000 -388.67877 -388.67877 -0.091686123 -0.084076292 -0.097875031 -0.093107045 -388.67877 0 1568100 -388.67877 -388.67877 -5.3797967e-05 -0.00034673819 9.521939e-05 9.0124899e-05 -388.67877 0 1568200 -388.67877 -388.67877 -8.5786002e-07 -6.4301113e-07 5.4021709e-06 -7.3327398e-06 -388.67877 0 1568212 -388.67877 -388.67877 -2.4635513e-06 2.0049754e-05 1.4750806e-05 -4.2191214e-05 -388.67877 0 Loop time of 0.946549 on 1 procs for 1063 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 = -388.671876015 -388.678774033 -388.678774033 Force two-norm initial, final = 0.678076 6.14471e-08 Force max component initial, final = 0.60352 5.09424e-08 Final line search alpha, max atom move = 1 5.09424e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73324 | 0.73324 | 0.73324 | 0.0 | 77.46 Neigh | 0.098103 | 0.098103 | 0.098103 | 0.0 | 10.36 Comm | 0.031624 | 0.031624 | 0.031624 | 0.0 | 3.34 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.11 Other | | 0.08237 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 220 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 : 1568212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568212 -388.63522 -388.63522 239.08185 251.79788 32.304846 433.14283 -388.63522 0 1568300 -388.64191 -388.64191 -6.5239548 59.108974 -13.413872 -65.266967 -388.64191 0 1568400 -388.64208 -388.64208 -1.3805602 -1.9389081 -4.8994926 2.69672 -388.64208 0 1568500 -388.64208 -388.64208 -2.2618351 -2.4178541 -2.3687067 -1.9989444 -388.64208 0 1568600 -388.64208 -388.64208 -0.041561908 0.16827711 -0.10250207 -0.19046077 -388.64208 0 1568700 -388.64208 -388.64208 -0.063275639 0.10511262 -0.24238854 -0.052550995 -388.64208 0 1568800 -388.64208 -388.64208 -0.35502045 -0.27249855 -0.3831075 -0.40945529 -388.64208 0 1568900 -388.64208 -388.64208 -0.35163735 -0.29283997 -0.24409065 -0.51798142 -388.64208 0 1569000 -388.64208 -388.64208 0.0043615586 0.019558899 0.0030009963 -0.0094752196 -388.64208 0 1569100 -388.64208 -388.64208 -0.0001555644 -3.3325955e-05 -7.6852906e-05 -0.00035651432 -388.64208 0 1569200 -388.64208 -388.64208 -1.1675076e-05 -1.5856963e-05 -1.7828212e-05 -1.3400518e-06 -388.64208 0 1569300 -388.64208 -388.64208 -1.4808964e-07 -1.2644947e-07 -1.4570868e-07 -1.7211076e-07 -388.64208 0 1569400 -388.64208 -388.64208 4.8085304e-09 -1.0829261e-09 4.3729923e-09 1.1135525e-08 -388.64208 0 1569421 -388.64208 -388.64208 -9.1306288e-09 -9.2643455e-09 -1.2481977e-08 -5.6455636e-09 -388.64208 0 Loop time of 0.955014 on 1 procs for 1209 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.635220185 -388.642081308 -388.642081308 Force two-norm initial, final = 0.63015 2.00585e-11 Force max component initial, final = 0.523472 1.5104e-11 Final line search alpha, max atom move = 1 1.5104e-11 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78432 | 0.78432 | 0.78432 | 0.0 | 82.13 Neigh | 0.053627 | 0.053627 | 0.053627 | 0.0 | 5.62 Comm | 0.030328 | 0.030328 | 0.030328 | 0.0 | 3.18 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.11 Other | | 0.08547 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 117 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569421 -388.61917 -388.61917 214.7044 300.18004 12.981617 330.95156 -388.61917 0 1569500 -388.62359 -388.62359 35.904172 43.824031 39.771216 24.117268 -388.62359 0 1569600 -388.62389 -388.62389 1.1583524 1.4636095 0.76461969 1.246828 -388.62389 0 1569700 -388.62389 -388.62389 -0.0038196581 0.013133446 -0.0096199167 -0.014972504 -388.62389 0 1569800 -388.62389 -388.62389 0.0080238214 0.022878163 -0.051271914 0.052465215 -388.62389 0 1569900 -388.62389 -388.62389 0.00049896174 8.7542924e-05 -0.00020326401 0.0016126063 -388.62389 0 1570000 -388.62389 -388.62389 -0.0054042072 -0.0077179156 -0.0026102965 -0.0058844093 -388.62389 0 1570100 -388.62389 -388.62389 0.0012409362 0.00025944882 0.0018303891 0.0016329707 -388.62389 0 1570200 -388.62389 -388.62389 1.3807178e-07 5.8817938e-06 -6.0871973e-06 6.1961881e-07 -388.62389 0 1570300 -388.62389 -388.62389 -7.1843805e-09 -2.8438309e-09 -2.272673e-08 4.0174192e-09 -388.62389 0 1570346 -388.62389 -388.62389 -5.1737554e-09 -3.8225773e-09 -9.8839338e-09 -1.8147551e-09 -388.62389 0 Loop time of 0.786024 on 1 procs for 925 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 = -388.619172012 -388.623890318 -388.623890318 Force two-norm initial, final = 0.556831 1.81309e-11 Force max component initial, final = 0.40041 1.19717e-11 Final line search alpha, max atom move = 1 1.19717e-11 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60967 | 0.60967 | 0.60967 | 0.0 | 77.56 Neigh | 0.082086 | 0.082086 | 0.082086 | 0.0 | 10.44 Comm | 0.026305 | 0.026305 | 0.026305 | 0.0 | 3.35 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.11 Other | | 0.06697 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 186 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 : 1570346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570346 -388.61383 -388.61383 151.37694 275.12318 -8.1443301 187.15198 -388.61383 0 1570400 -388.6154 -388.6154 3.683892 -21.643208 31.213284 1.4815999 -388.6154 0 1570500 -388.61551 -388.61551 0.074576693 -0.19765875 0.3732294 0.04815943 -388.61551 0 1570600 -388.61551 -388.61551 0.061184259 0.42242171 0.43992231 -0.67879124 -388.61551 0 1570700 -388.61551 -388.61551 -0.072760862 -0.071361475 -0.10738911 -0.039532004 -388.61551 0 1570800 -388.61551 -388.61551 -0.039039979 -0.046557669 -0.039033501 -0.031528768 -388.61551 0 1570900 -388.61551 -388.61551 -0.024705161 -0.027091046 -0.0021965226 -0.044827915 -388.61551 0 1571000 -388.61551 -388.61551 -0.00042009893 0.00011572699 -0.00045524961 -0.00092077418 -388.61551 0 1571100 -388.61551 -388.61551 0.00016872675 0.00017275416 0.00017657513 0.00015685098 -388.61551 0 1571200 -388.61551 -388.61551 7.2064804e-10 -1.5745527e-10 5.542579e-10 1.7651415e-09 -388.61551 0 1571287 -388.61551 -388.61551 -2.1316294e-09 4.406232e-10 -3.5214178e-09 -3.3140936e-09 -388.61551 0 Loop time of 0.755415 on 1 procs for 941 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.613825591 -388.615511021 -388.615511021 Force two-norm initial, final = 0.411101 9.04141e-12 Force max component initial, final = 0.333163 4.26756e-12 Final line search alpha, max atom move = 1 4.26756e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63017 | 0.63017 | 0.63017 | 0.0 | 83.42 Neigh | 0.031553 | 0.031553 | 0.031553 | 0.0 | 4.18 Comm | 0.023509 | 0.023509 | 0.023509 | 0.0 | 3.11 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.11 Other | | 0.06915 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571287 -388.61215 -388.61215 86.585011 180.77794 -11.108006 90.085096 -388.61215 0 1571300 -388.61247 -388.61247 -8.2196295 -5.9552451 -16.243511 -2.4601322 -388.61247 0 1571400 -388.61261 -388.61261 2.1251872 2.655762 1.8466791 1.8731204 -388.61261 0 1571500 -388.61261 -388.61261 0.24582084 0.36626329 0.089065478 0.28213377 -388.61261 0 1571600 -388.61261 -388.61261 0.1463911 0.16336469 -0.14595558 0.42176418 -388.61261 0 1571700 -388.61261 -388.61261 -0.020802194 -0.021987391 -0.019595531 -0.020823661 -388.61261 0 1571800 -388.61261 -388.61261 -1.1707641e-06 -3.5789353e-06 8.6594949e-06 -8.592852e-06 -388.61261 0 1571900 -388.61261 -388.61261 -3.4076154e-06 -2.9959456e-06 -3.7419716e-06 -3.4849289e-06 -388.61261 0 1572000 -388.61261 -388.61261 -1.5771042e-09 -3.004515e-09 -2.9499453e-09 1.2231478e-09 -388.61261 0 1572004 -388.61261 -388.61261 8.6233499e-08 7.3128116e-08 9.4837104e-08 9.0735277e-08 -388.61261 0 Loop time of 0.572762 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 = -388.612146479 -388.612612138 -388.612612138 Force two-norm initial, final = 0.248775 1.83219e-10 Force max component initial, final = 0.219037 1.14959e-10 Final line search alpha, max atom move = 1 1.14959e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47476 | 0.47476 | 0.47476 | 0.0 | 82.89 Neigh | 0.025282 | 0.025282 | 0.025282 | 0.0 | 4.41 Comm | 0.018376 | 0.018376 | 0.018376 | 0.0 | 3.21 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.11 Other | | 0.05355 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572004 -388.61294 -388.61294 -16.129956 1.0626476 -14.892174 -34.560343 -388.61294 0 1572100 -388.61296 -388.61296 -1.7226894 -1.5918122 -2.3110797 -1.2651762 -388.61296 0 1572200 -388.61296 -388.61296 -0.16829661 0.020137736 -0.15988325 -0.36514432 -388.61296 0 1572300 -388.61296 -388.61296 -0.34521916 -0.19463116 -0.43080997 -0.41021636 -388.61296 0 1572400 -388.61296 -388.61296 0.13813293 0.15119853 0.14717758 0.11602267 -388.61296 0 1572491 -388.61296 -388.61296 -0.00028792744 -0.00057864475 0.0054288568 -0.0057139943 -388.61296 0 Loop time of 0.360221 on 1 procs for 487 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 = -388.612939472 -388.612956682 -388.612956682 Force two-norm initial, final = 0.0458169 9.69619e-06 Force max component initial, final = 0.0418875 6.92556e-06 Final line search alpha, max atom move = 1 6.92556e-06 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30755 | 0.30755 | 0.30755 | 0.0 | 85.38 Neigh | 0.0058889 | 0.0058889 | 0.0058889 | 0.0 | 1.63 Comm | 0.011951 | 0.011951 | 0.011951 | 0.0 | 3.32 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.11 Other | | 0.03438 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572491 -388.6163 -388.6163 -113.33278 -173.6193 -17.905093 -148.47394 -388.6163 0 1572500 -388.61671 -388.61671 -5.9694874 11.731173 -16.185535 -13.4541 -388.61671 0 1572600 -388.61706 -388.61706 -5.0429023 -1.708551 -3.408002 -10.012154 -388.61706 0 1572700 -388.61707 -388.61707 -3.4357317 -2.1632506 -3.3133251 -4.8306196 -388.61707 0 1572800 -388.61709 -388.61709 -4.0523471 -4.9280296 -2.5304322 -4.6985795 -388.61709 0 1572900 -388.61712 -388.61712 0.77625603 -1.2935822 1.5273717 2.0949786 -388.61712 0 1573000 -388.61712 -388.61712 0.18184221 0.057854947 0.67329624 -0.18562455 -388.61712 0 1573100 -388.61712 -388.61712 0.44789203 0.5763276 0.49094035 0.27640814 -388.61712 0 1573200 -388.61713 -388.61713 0.6561173 0.62320868 1.5841284 -0.23898518 -388.61713 0 1573300 -388.61713 -388.61713 0.022689802 -0.0050134293 -0.030893962 0.1039768 -388.61713 0 1573400 -388.61713 -388.61713 0.16013435 0.039177633 0.27323476 0.16799066 -388.61713 0 1573500 -388.61713 -388.61713 0.04515683 0.064153986 0.034325325 0.036991179 -388.61713 0 1573519 -388.61713 -388.61713 -0.015038731 -0.015285239 -0.012350266 -0.017480689 -388.61713 0 Loop time of 0.818811 on 1 procs for 1028 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616304564 -388.617126535 -388.617126535 Force two-norm initial, final = 0.281418 3.55651e-05 Force max component initial, final = 0.210415 2.11851e-05 Final line search alpha, max atom move = 1 2.11851e-05 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68206 | 0.68206 | 0.68206 | 0.0 | 83.30 Neigh | 0.032387 | 0.032387 | 0.032387 | 0.0 | 3.96 Comm | 0.027015 | 0.027015 | 0.027015 | 0.0 | 3.30 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.03 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.11 Other | | 0.07621 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573519 -388.62568 -388.62568 -160.2514 -252.95677 -22.354382 -205.44304 -388.62568 0 1573600 -388.62758 -388.62758 -29.34392 -27.044024 -29.2544 -31.733335 -388.62758 0 1573700 -388.6276 -388.6276 -0.39775418 -0.38917508 -0.41168226 -0.3924052 -388.6276 0 1573800 -388.62761 -388.62761 -0.079774567 -0.064336108 -0.08396686 -0.091020732 -388.62761 0 1573881 -388.62761 -388.62761 -4.0640193e-06 -0.00018885977 -0.0004328082 0.00060947591 -388.62761 0 Loop time of 0.305285 on 1 procs for 362 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.625677983 -388.627605372 -388.627605372 Force two-norm initial, final = 0.40345 4.56082e-06 Force max component initial, final = 0.306433 1.19584e-06 Final line search alpha, max atom move = 0.5 5.97919e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23763 | 0.23763 | 0.23763 | 0.0 | 77.84 Neigh | 0.029934 | 0.029934 | 0.029934 | 0.0 | 9.81 Comm | 0.01075 | 0.01075 | 0.01075 | 0.0 | 3.52 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.02 Modify | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.10 Other | | 0.02659 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573881 -388.64348 -388.64348 -169.21042 -235.66671 -32.705591 -239.25896 -388.64348 0 1573900 -388.64606 -388.64606 -166.16246 -192.04594 -187.78422 -118.65721 -388.64606 0 1574000 -388.6469 -388.6469 -15.839303 -19.230238 0.49973151 -28.787402 -388.6469 0 1574100 -388.64701 -388.64701 -5.0235871 -6.6861476 -10.161 1.776386 -388.64701 0 1574200 -388.64703 -388.64703 0.44023649 -2.4930053 -3.3940371 7.2077519 -388.64703 0 1574300 -388.64703 -388.64703 0.015064018 0.11755671 0.042456849 -0.11482151 -388.64703 0 1574400 -388.64704 -388.64704 0.027056927 0.0099955854 -0.005466417 0.076641611 -388.64704 0 1574500 -388.64704 -388.64704 0.041178446 0.13604056 -0.17243916 0.15993393 -388.64704 0 1574600 -388.64704 -388.64704 -0.011039871 -0.0010538626 -0.010060984 -0.022004768 -388.64704 0 1574657 -388.64704 -388.64704 0.010685292 0.0099025146 0.012633379 0.0095199823 -388.64704 0 Loop time of 0.745596 on 1 procs for 776 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.643483652 -388.647035523 -388.647035523 Force two-norm initial, final = 0.423743 2.81615e-05 Force max component initial, final = 0.28966 1.52813e-05 Final line search alpha, max atom move = 1 1.52813e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50264 | 0.50264 | 0.50264 | 0.0 | 67.41 Neigh | 0.1567 | 0.1567 | 0.1567 | 0.0 | 21.02 Comm | 0.029031 | 0.029031 | 0.029031 | 0.0 | 3.89 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.09 Other | | 0.0564 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 384 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574657 -388.67574 -388.67574 -186.11816 -193.78081 -52.159367 -312.41432 -388.67574 0 1574700 -388.68063 -388.68063 136.02323 202.15219 109.60972 96.307779 -388.68063 0 1574800 -388.68135 -388.68135 0.23710076 -0.13540209 -0.56010009 1.4068045 -388.68135 0 1574900 -388.68135 -388.68135 -1.0188501 -1.2936272 -0.84491928 -0.91800392 -388.68135 0 1575000 -388.68135 -388.68135 -0.38075794 -0.97426136 0.17273566 -0.3407481 -388.68135 0 1575100 -388.68135 -388.68135 -0.32494221 0.23366848 -1.1624176 -0.046077524 -388.68135 0 1575200 -388.68135 -388.68135 -0.38704312 -0.28708191 -0.25283837 -0.62120907 -388.68135 0 1575300 -388.68135 -388.68135 -0.17295596 -0.16809419 -0.36460072 0.013827042 -388.68135 0 1575400 -388.68135 -388.68135 0.0027778664 0.00074372199 0.29957453 -0.29198465 -388.68135 0 1575500 -388.68135 -388.68135 0.0011620645 0.0013157807 0.0013065922 0.00086382073 -388.68135 0 1575600 -388.68135 -388.68135 -4.3005647e-07 2.9505673e-06 3.3442253e-06 -7.5849621e-06 -388.68135 0 1575700 -388.68135 -388.68135 -5.5389679e-07 -8.8544456e-07 -6.5785635e-07 -1.1838945e-07 -388.68135 0 1575800 -388.68135 -388.68135 -6.1008576e-09 1.1889424e-08 1.5561015e-08 -4.5753013e-08 -388.68135 0 1575900 -388.68135 -388.68135 3.4653366e-09 1.5090142e-09 8.5712008e-09 3.1579492e-10 -388.68135 0 Loop time of 0.996613 on 1 procs for 1243 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 = -388.675735333 -388.681353891 -388.681353891 Force two-norm initial, final = 0.471683 1.21439e-11 Force max component initial, final = 0.377925 1.03583e-11 Final line search alpha, max atom move = 1 1.03583e-11 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83856 | 0.83856 | 0.83856 | 0.0 | 84.14 Neigh | 0.029215 | 0.029215 | 0.029215 | 0.0 | 2.93 Comm | 0.032683 | 0.032683 | 0.032683 | 0.0 | 3.28 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.12 Other | | 0.09475 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1575900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575900 -388.72882 -388.72882 -244.00818 -184.75825 -66.782593 -480.48371 -388.72882 0 1576000 -388.73697 -388.73697 -0.62416626 -0.31369333 0.24098877 -1.7997942 -388.73697 0 1576100 -388.73699 -388.73699 -0.038621605 -0.095880073 0.19255979 -0.21254453 -388.73699 0 1576200 -388.73699 -388.73699 0.17358516 0.083382322 0.15055755 0.28681561 -388.73699 0 1576300 -388.73699 -388.73699 0.062884234 0.061279828 0.059782975 0.0675899 -388.73699 0 1576400 -388.73699 -388.73699 0.0031689283 0.0035815415 0.0028349769 0.0030902664 -388.73699 0 1576500 -388.73699 -388.73699 -3.6057776e-05 1.7378066e-05 -6.1462583e-05 -6.408881e-05 -388.73699 0 1576600 -388.73699 -388.73699 2.4251615e-08 8.6087075e-10 2.5984753e-08 4.5909222e-08 -388.73699 0 1576700 -388.73699 -388.73699 -1.2557951e-08 -1.7881108e-08 -2.7060135e-09 -1.7086732e-08 -388.73699 0 1576800 -388.73699 -388.73699 -2.0820703e-09 -1.5500113e-09 -8.076636e-09 3.3804364e-09 -388.73699 0 1576809 -388.73699 -388.73699 4.2720076e-09 8.2544771e-09 3.5910401e-09 9.7050547e-10 -388.73699 0 Loop time of 0.702832 on 1 procs for 909 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 = -388.728822566 -388.73699122 -388.73699122 Force two-norm initial, final = 0.652285 1.11934e-11 Force max component initial, final = 0.580687 9.96567e-12 Final line search alpha, max atom move = 1 9.96567e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57687 | 0.57687 | 0.57687 | 0.0 | 82.08 Neigh | 0.038378 | 0.038378 | 0.038378 | 0.0 | 5.46 Comm | 0.023542 | 0.023542 | 0.023542 | 0.0 | 3.35 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.11 Other | | 0.06308 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 94 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576809 -388.80871 -388.80871 -267.43923 -106.53554 -51.529959 -644.25218 -388.80871 0 1576900 -388.81747 -388.81747 -0.66007434 2.4732871 21.135966 -25.589476 -388.81747 0 1577000 -388.81772 -388.81772 -0.76787843 -4.1099389 -1.6438228 3.4501265 -388.81772 0 1577100 -388.81772 -388.81772 0.30797949 0.78694944 0.50299093 -0.3660019 -388.81772 0 1577200 -388.81772 -388.81772 -0.026333674 -0.039777612 -0.14476422 0.10554081 -388.81772 0 1577300 -388.81772 -388.81772 0.0012505837 0.040077358 0.0034392849 -0.039764892 -388.81772 0 1577400 -388.81772 -388.81772 2.1459035e-05 -9.268037e-05 -1.7599069e-05 0.00017465654 -388.81772 0 1577500 -388.81772 -388.81772 -1.8479984e-06 -1.8550652e-06 -1.6405881e-06 -2.0483418e-06 -388.81772 0 1577600 -388.81772 -388.81772 1.4570807e-08 3.3094422e-09 1.9450727e-08 2.0952251e-08 -388.81772 0 1577653 -388.81772 -388.81772 2.7477668e-09 -8.1629842e-09 1.2183361e-08 4.2229237e-09 -388.81772 0 Loop time of 0.683164 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.808705204 -388.817721118 -388.817721118 Force two-norm initial, final = 0.820016 2.24153e-11 Force max component initial, final = 0.777806 1.46953e-11 Final line search alpha, max atom move = 1 1.46953e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54615 | 0.54615 | 0.54615 | 0.0 | 79.94 Neigh | 0.052515 | 0.052515 | 0.052515 | 0.0 | 7.69 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 3.44 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.11 Other | | 0.06009 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 129 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1577653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577653 -388.90966 -388.90966 -237.55715 -20.043603 -15.073121 -677.55471 -388.90966 0 1577700 -388.91701 -388.91701 -26.39442 -31.2984 -28.673923 -19.210936 -388.91701 0 1577800 -388.91751 -388.91751 -7.6460514 -9.1564374 -6.9421169 -6.8395998 -388.91751 0 1577900 -388.91752 -388.91752 -1.8901092 -2.3355867 -0.58970822 -2.7450327 -388.91752 0 1578000 -388.91752 -388.91752 -0.61379107 -0.66061218 -0.59982444 -0.58093659 -388.91752 0 1578100 -388.91752 -388.91752 0.22150003 0.23259238 0.093407963 0.33849975 -388.91752 0 1578200 -388.91752 -388.91752 0.21442115 0.043961002 0.14382095 0.45548151 -388.91752 0 1578300 -388.91752 -388.91752 0.083097854 -0.0098700454 0.17444505 0.084718558 -388.91752 0 1578400 -388.91752 -388.91752 -0.1315046 -0.14506149 -0.11781687 -0.13163545 -388.91752 0 1578500 -388.91752 -388.91752 -2.9386716e-06 -1.5915703e-05 1.2829244e-05 -5.729555e-06 -388.91752 0 1578600 -388.91752 -388.91752 -1.371857e-06 7.6200641e-07 -4.9591949e-06 8.1617445e-08 -388.91752 0 1578700 -388.91752 -388.91752 8.9342028e-10 -5.4464087e-09 7.9136601e-09 2.1300952e-10 -388.91752 0 1578789 -388.91752 -388.91752 6.0368964e-09 6.2643854e-09 -5.9227317e-10 1.2438577e-08 -388.91752 0 Loop time of 0.887161 on 1 procs for 1136 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.909658782 -388.917517918 -388.917517918 Force two-norm initial, final = 0.850019 1.69844e-11 Force max component initial, final = 0.817309 1.5009e-11 Final line search alpha, max atom move = 1 1.5009e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71143 | 0.71143 | 0.71143 | 0.0 | 80.19 Neigh | 0.067602 | 0.067602 | 0.067602 | 0.0 | 7.62 Comm | 0.030356 | 0.030356 | 0.030356 | 0.0 | 3.42 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.11 Other | | 0.07658 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 163 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 : 1578789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578789 -389.02139 -389.02139 -222.02866 1.5274465 -5.2485545 -662.36486 -389.02139 0 1578800 -389.02684 -389.02684 -23.511139 -8.1225288 -12.118737 -50.29215 -389.02684 0 1578900 -389.02839 -389.02839 -13.561709 -18.869119 -9.7364736 -12.079533 -389.02839 0 1579000 -389.02846 -389.02846 2.4900075 1.6758627 4.590541 1.2036187 -389.02846 0 1579100 -389.02846 -389.02846 0.14348063 0.19519695 -0.77851816 1.0137631 -389.02846 0 1579200 -389.02846 -389.02846 -0.21106591 -0.32911013 -0.082777622 -0.22130998 -389.02846 0 1579300 -389.02846 -389.02846 -0.0079665236 0.021650228 -0.022716602 -0.022833197 -389.02846 0 1579400 -389.02846 -389.02846 -0.00093600659 -0.00067273259 -0.0010928422 -0.001042445 -389.02846 0 1579500 -389.02846 -389.02846 2.3450792e-05 2.7250811e-05 2.5008311e-05 1.8093254e-05 -389.02846 0 1579600 -389.02846 -389.02846 1.1118974e-08 3.6007421e-08 7.013778e-09 -9.6642783e-09 -389.02846 0 1579700 -389.02846 -389.02846 -1.693617e-09 -1.1036798e-09 -2.506441e-09 -1.4707304e-09 -389.02846 0 1579706 -389.02846 -389.02846 -2.4679476e-09 -2.9549063e-09 -1.7858134e-09 -2.6631231e-09 -389.02846 0 Loop time of 0.76976 on 1 procs for 917 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.02138505 -389.028463968 -389.028463968 Force two-norm initial, final = 0.83499 7.02882e-12 Force max component initial, final = 0.798495 3.55959e-12 Final line search alpha, max atom move = 1 3.55959e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60439 | 0.60439 | 0.60439 | 0.0 | 78.52 Neigh | 0.069758 | 0.069758 | 0.069758 | 0.0 | 9.06 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 3.36 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.03 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.11 Other | | 0.06875 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 166 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579706 -389.13693 -389.13693 -216.06088 -0.4731773 -14.593088 -633.11638 -389.13693 0 1579800 -389.14335 -389.14335 8.1414806 15.170133 11.055619 -1.80131 -389.14335 0 1579900 -389.14338 -389.14338 0.16461334 -0.039400995 -2.8093033 3.3425443 -389.14338 0 1580000 -389.14339 -389.14339 -2.802394 -2.5407524 -2.8270273 -3.0394023 -389.14339 0 1580100 -389.14339 -389.14339 0.075704189 0.084851759 0.069936509 0.0723243 -389.14339 0 1580200 -389.14339 -389.14339 0.022186361 0.022808269 0.022239968 0.021510845 -389.14339 0 1580300 -389.14339 -389.14339 0.013539282 0.0033129229 0.020211262 0.017093662 -389.14339 0 1580400 -389.14339 -389.14339 0.00050412889 0.000649168 0.0006007111 0.00026250757 -389.14339 0 1580500 -389.14339 -389.14339 3.1016229e-06 1.2286913e-05 -2.0969712e-05 1.7987668e-05 -389.14339 0 1580600 -389.14339 -389.14339 6.6965028e-09 -1.762981e-08 1.8156875e-08 1.9562444e-08 -389.14339 0 1580636 -389.14339 -389.14339 9.0393628e-09 1.4300656e-08 3.1820484e-09 9.6353836e-09 -389.14339 0 Loop time of 0.760599 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.136933086 -389.143387458 -389.143387458 Force two-norm initial, final = 0.803461 2.18532e-11 Force max component initial, final = 0.762885 1.72207e-11 Final line search alpha, max atom move = 1 1.72207e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61572 | 0.61572 | 0.61572 | 0.0 | 80.95 Neigh | 0.048878 | 0.048878 | 0.048878 | 0.0 | 6.43 Comm | 0.024843 | 0.024843 | 0.024843 | 0.0 | 3.27 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.11 Other | | 0.07014 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 128 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580636 -389.24799 -389.24799 -211.01275 -22.716024 -26.379319 -583.94291 -389.24799 0 1580700 -389.25348 -389.25348 -12.137698 -13.341875 -6.2417561 -16.829463 -389.25348 0 1580800 -389.25354 -389.25354 1.6743381 4.2130371 1.6045234 -0.79454631 -389.25354 0 1580900 -389.25355 -389.25355 -1.9550078 -0.52874655 -0.75063729 -4.5856396 -389.25355 0 1581000 -389.25355 -389.25355 -0.081222634 0.012046906 -0.13527596 -0.12043885 -389.25355 0 1581100 -389.25355 -389.25355 -0.00045519521 -0.0058245451 0.0068780883 -0.0024191288 -389.25355 0 1581200 -389.25355 -389.25355 1.0016756e-06 0.0002853073 0.00099913447 -0.0012814367 -389.25355 0 1581300 -389.25355 -389.25355 8.0753501e-07 -2.0814619e-07 -2.4896122e-06 5.1203634e-06 -389.25355 0 1581400 -389.25355 -389.25355 -1.0198173e-07 -4.0655408e-07 -6.6632644e-08 1.6724153e-07 -389.25355 0 1581459 -389.25355 -389.25355 1.4946121e-09 1.8037168e-09 -4.7356137e-11 2.7274755e-09 -389.25355 0 Loop time of 0.736274 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247990229 -389.253550666 -389.253550666 Force two-norm initial, final = 0.744297 6.90766e-12 Force max component initial, final = 0.703378 3.2863e-12 Final line search alpha, max atom move = 1 3.2863e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55466 | 0.55466 | 0.55466 | 0.0 | 75.33 Neigh | 0.090561 | 0.090561 | 0.090561 | 0.0 | 12.30 Comm | 0.025746 | 0.025746 | 0.025746 | 0.0 | 3.50 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.11 Other | | 0.06436 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581459 -389.34751 -389.34751 -239.60679 -111.38359 -41.218104 -566.21867 -389.34751 0 1581500 -389.35249 -389.35249 20.5712 19.875611 24.343137 17.494853 -389.35249 0 1581600 -389.35267 -389.35267 -3.2667823 -4.115094 1.7762885 -7.4615414 -389.35267 0 1581700 -389.35268 -389.35268 -0.027353382 -0.61479398 0.66387475 -0.13114092 -389.35268 0 1581800 -389.35268 -389.35268 -0.52469639 -0.044368706 -1.6080752 0.078354701 -389.35268 0 1581900 -389.35268 -389.35268 -0.17787342 -0.15715266 -0.18331733 -0.19315028 -389.35268 0 1582000 -389.35268 -389.35268 0.0013601093 -0.009978656 0.0055316014 0.0085273826 -389.35268 0 1582100 -389.35268 -389.35268 0.00095297403 4.7832676e-05 -0.005936045 0.0087471344 -389.35268 0 1582200 -389.35268 -389.35268 -0.00051743675 -0.0005080867 -0.00051792324 -0.0005263003 -389.35268 0 1582300 -389.35268 -389.35268 2.8411853e-08 2.5618955e-08 3.1793648e-08 2.7822956e-08 -389.35268 0 1582400 -389.35268 -389.35268 1.840608e-09 -1.7550407e-09 2.8384407e-09 4.4384242e-09 -389.35268 0 1582442 -389.35268 -389.35268 1.3007252e-09 2.3617135e-09 2.4764645e-09 -9.3600232e-10 -389.35268 0 Loop time of 0.812692 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347505837 -389.352678791 -389.352678791 Force two-norm initial, final = 0.733134 4.44919e-12 Force max component initial, final = 0.681811 2.9808e-12 Final line search alpha, max atom move = 1 2.9808e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63955 | 0.63955 | 0.63955 | 0.0 | 78.70 Neigh | 0.071904 | 0.071904 | 0.071904 | 0.0 | 8.85 Comm | 0.027423 | 0.027423 | 0.027423 | 0.0 | 3.37 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.11 Other | | 0.0727 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1582442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582442 -389.4319 -389.4319 -232.65612 -159.79867 -30.97277 -507.19691 -389.4319 0 1582500 -389.43592 -389.43592 -1.0798665 4.3506321 -4.5127136 -3.0775181 -389.43592 0 1582600 -389.43603 -389.43603 2.2030944 0.70425525 3.2956586 2.6093693 -389.43603 0 1582700 -389.43603 -389.43603 0.086113212 0.069928787 0.032817122 0.15559373 -389.43603 0 1582800 -389.43603 -389.43603 0.0039757811 0.002991286 0.0024063268 0.0065297307 -389.43603 0 1582900 -389.43603 -389.43603 -0.0017085648 -0.00011771073 -0.0032615277 -0.0017464558 -389.43603 0 1583000 -389.43603 -389.43603 -2.9380418e-06 -3.3334635e-05 1.5534163e-05 8.9863464e-06 -389.43603 0 1583100 -389.43603 -389.43603 -2.7022326e-08 2.2133871e-07 1.5563524e-08 -3.1796921e-07 -389.43603 0 1583200 -389.43603 -389.43603 -1.868386e-09 -2.3503465e-09 -3.4031806e-09 1.4836902e-10 -389.43603 0 1583251 -389.43603 -389.43603 -2.1030626e-09 -3.4202072e-09 -1.9222697e-09 -9.6671096e-10 -389.43603 0 Loop time of 0.66339 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.431898695 -389.436030414 -389.436030414 Force two-norm initial, final = 0.672281 5.35423e-12 Force max component initial, final = 0.610527 4.11531e-12 Final line search alpha, max atom move = 1 4.11531e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55345 | 0.55345 | 0.55345 | 0.0 | 83.43 Neigh | 0.023871 | 0.023871 | 0.023871 | 0.0 | 3.60 Comm | 0.021132 | 0.021132 | 0.021132 | 0.0 | 3.19 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.12 Other | | 0.064 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583251 -389.49571 -389.49571 -166.51849 -169.34264 10.941236 -341.15407 -389.49571 0 1583300 -389.49779 -389.49779 5.4621409 9.0432301 9.9424438 -2.5992513 -389.49779 0 1583400 -389.49783 -389.49783 0.86935753 1.4194601 0.53287174 0.65574078 -389.49783 0 1583500 -389.49783 -389.49783 -0.0085421666 -0.064043807 0.082192845 -0.043775538 -389.49783 0 1583600 -389.49783 -389.49783 -0.0018088457 -0.002272339 -0.00081423716 -0.0023399611 -389.49783 0 1583700 -389.49783 -389.49783 -4.7710594e-07 -1.7219922e-06 -2.6590433e-07 5.565787e-07 -389.49783 0 1583800 -389.49783 -389.49783 4.6631107e-09 8.1102479e-09 4.7175989e-09 1.1614853e-09 -389.49783 0 1583835 -389.49783 -389.49783 1.3804308e-09 -1.0138229e-08 2.7530533e-08 -1.3251012e-08 -389.49783 0 Loop time of 0.440158 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.495705643 -389.497828493 -389.497828493 Force two-norm initial, final = 0.482237 4.77519e-11 Force max component initial, final = 0.410523 3.31162e-11 Final line search alpha, max atom move = 1 3.31162e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37201 | 0.37201 | 0.37201 | 0.0 | 84.52 Neigh | 0.012182 | 0.012182 | 0.012182 | 0.0 | 2.77 Comm | 0.01374 | 0.01374 | 0.01374 | 0.0 | 3.12 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04159 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583835 -389.53386 -389.53386 -77.82288 -150.53088 55.884768 -138.82253 -389.53386 0 1583900 -389.53443 -389.53443 -5.2566807 -5.7853118 -5.1084182 -4.8763121 -389.53443 0 1584000 -389.53444 -389.53444 0.2492216 0.015027851 0.18017085 0.55246611 -389.53444 0 1584100 -389.53444 -389.53444 -0.3413313 -0.49435618 -0.38373165 -0.14590606 -389.53444 0 1584200 -389.53444 -389.53444 0.00064206223 7.7472857e-05 0.0011084458 0.000740268 -389.53444 0 1584295 -389.53444 -389.53444 4.3499454e-05 9.2137687e-05 -5.021645e-06 4.338232e-05 -389.53444 0 Loop time of 0.346998 on 1 procs for 460 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 = -389.533864935 -389.534436123 -389.534436123 Force two-norm initial, final = 0.267603 1.32191e-07 Force max component initial, final = 0.181099 1.10851e-07 Final line search alpha, max atom move = 1 1.10851e-07 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2971 | 0.2971 | 0.2971 | 0.0 | 85.62 Neigh | 0.0050199 | 0.0050199 | 0.0050199 | 0.0 | 1.45 Comm | 0.010769 | 0.010769 | 0.010769 | 0.0 | 3.10 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.13 Other | | 0.03359 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584295 -389.54718 -389.54718 27.964628 -77.193747 91.136511 69.95112 -389.54718 0 1584300 -389.54721 -389.54721 3.04963 5.8214709 2.2917196 1.0356994 -389.54721 0 1584400 -389.54722 -389.54722 -0.014192666 0.028524754 0.018250478 -0.08935323 -389.54722 0 1584500 -389.54722 -389.54722 -0.14047124 -0.14895213 -0.109305 -0.16315658 -389.54722 0 1584600 -389.54722 -389.54722 0.00071161718 -0.0026515543 0.0038312234 0.00095518253 -389.54722 0 1584657 -389.54722 -389.54722 0.010184217 0.010205999 0.010271055 0.010075596 -389.54722 0 Loop time of 0.274714 on 1 procs for 362 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 = -389.547184324 -389.54722155 -389.54722155 Force two-norm initial, final = 0.166703 2.12852e-05 Force max component initial, final = 0.109631 1.23543e-05 Final line search alpha, max atom move = 1 1.23543e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23371 | 0.23371 | 0.23371 | 0.0 | 85.07 Neigh | 0.0055256 | 0.0055256 | 0.0055256 | 0.0 | 2.01 Comm | 0.0086002 | 0.0086002 | 0.0086002 | 0.0 | 3.13 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.02 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.13 Other | | 0.02647 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584657 -389.53854 -389.53854 92.834586 -22.408498 113.15322 187.75904 -389.53854 0 1584700 -389.53888 -389.53888 4.7607921 3.0010366 6.9371053 4.3442344 -389.53888 0 1584800 -389.53889 -389.53889 -0.50257913 -0.53660785 -0.86436636 -0.10676318 -389.53889 0 1584900 -389.53889 -389.53889 0.45908173 0.53395204 0.50706147 0.3362317 -389.53889 0 1585000 -389.53889 -389.53889 -0.0014635231 0.0075838525 -0.0067009191 -0.0052735026 -389.53889 0 1585100 -389.53889 -389.53889 -3.7810332e-05 -5.1412155e-05 -2.1169954e-05 -4.0848887e-05 -389.53889 0 1585200 -389.53889 -389.53889 -4.466274e-08 1.1548885e-06 -8.4042763e-07 -4.4844907e-07 -389.53889 0 1585294 -389.53889 -389.53889 2.141821e-09 -1.8679469e-08 3.3551392e-09 2.1749793e-08 -389.53889 0 Loop time of 0.513511 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.538540467 -389.53889288 -389.53889288 Force two-norm initial, final = 0.270991 3.58171e-11 Force max component initial, final = 0.22587 2.61631e-11 Final line search alpha, max atom move = 1 2.61631e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42703 | 0.42703 | 0.42703 | 0.0 | 83.16 Neigh | 0.020156 | 0.020156 | 0.020156 | 0.0 | 3.93 Comm | 0.016427 | 0.016427 | 0.016427 | 0.0 | 3.20 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.12 Other | | 0.04917 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585294 -389.51141 -389.51141 119.5475 9.7290861 113.20245 235.71096 -389.51141 0 1585300 -389.51196 -389.51196 23.596701 42.211836 15.033686 13.544581 -389.51196 0 1585400 -389.51213 -389.51213 -4.1919946 -5.8622721 0.31623753 -7.0299492 -389.51213 0 1585500 -389.51214 -389.51214 -0.76883134 -0.68794057 -1.5441684 -0.074385053 -389.51214 0 1585600 -389.51214 -389.51214 -0.37940986 -0.38581023 -1.0649797 0.31256029 -389.51214 0 1585700 -389.51214 -389.51214 0.0040427638 0.0040926949 -0.0030589382 0.011094535 -389.51214 0 1585800 -389.51214 -389.51214 0.0014926196 -0.0088041917 0.0098277681 0.0034542824 -389.51214 0 1585900 -389.51214 -389.51214 1.6242863e-05 1.0193609e-05 -1.2626272e-05 5.1161252e-05 -389.51214 0 1586000 -389.51214 -389.51214 -2.0955236e-06 -2.0455722e-06 -2.1197212e-06 -2.1212773e-06 -389.51214 0 1586100 -389.51214 -389.51214 -8.1037141e-10 9.8434389e-10 3.4852124e-09 -6.9006706e-09 -389.51214 0 1586200 -389.51214 -389.51214 5.0227405e-09 -5.2870573e-09 2.8457588e-08 -8.102309e-09 -389.51214 0 1586262 -389.51214 -389.51214 5.1908328e-09 4.3568644e-09 7.6137722e-09 3.6018617e-09 -389.51214 0 Loop time of 0.79279 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.511413462 -389.512139419 -389.512139419 Force two-norm initial, final = 0.3281 1.23348e-11 Force max component initial, final = 0.283585 9.16088e-12 Final line search alpha, max atom move = 1 9.16088e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64967 | 0.64967 | 0.64967 | 0.0 | 81.95 Neigh | 0.042721 | 0.042721 | 0.042721 | 0.0 | 5.39 Comm | 0.025619 | 0.025619 | 0.025619 | 0.0 | 3.23 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.11 Other | | 0.07372 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 99 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586262 -389.47055 -389.47055 90.142404 -30.965183 99.788735 201.60366 -389.47055 0 1586300 -389.47131 -389.47131 -0.80509623 -1.9721674 0.79382898 -1.2369503 -389.47131 0 1586400 -389.47132 -389.47132 -0.33002585 0.5972264 -0.87236693 -0.71493702 -389.47132 0 1586500 -389.47132 -389.47132 -0.16497589 0.34207752 -0.33686827 -0.50013691 -389.47132 0 1586600 -389.47132 -389.47132 -0.53477145 -0.90001851 -0.23598384 -0.46831201 -389.47132 0 1586700 -389.47132 -389.47132 0.010694474 0.0098837472 0.012257619 0.0099420562 -389.47132 0 1586800 -389.47132 -389.47132 2.3354035e-05 0.00038849411 -0.0003674003 4.8968298e-05 -389.47132 0 1586900 -389.47132 -389.47132 -3.5451539e-08 1.5800197e-08 -6.2533509e-08 -5.9621305e-08 -389.47132 0 1587000 -389.47132 -389.47132 -1.3254939e-08 5.0855195e-08 -2.3805736e-08 -6.6814277e-08 -389.47132 0 1587100 -389.47132 -389.47132 -1.1982491e-08 -1.426458e-08 -1.4044758e-08 -7.6381329e-09 -389.47132 0 1587166 -389.47132 -389.47132 4.8641051e-10 1.9126441e-11 -8.3704271e-10 2.2771478e-09 -389.47132 0 Loop time of 0.716162 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470551778 -389.471322324 -389.471322324 Force two-norm initial, final = 0.291924 4.91056e-12 Force max component initial, final = 0.242582 2.73985e-12 Final line search alpha, max atom move = 1 2.73985e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60878 | 0.60878 | 0.60878 | 0.0 | 85.01 Neigh | 0.016228 | 0.016228 | 0.016228 | 0.0 | 2.27 Comm | 0.021917 | 0.021917 | 0.021917 | 0.0 | 3.06 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.12 Other | | 0.06821 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1587166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587166 -389.5097 -389.5097 -98.666077 -19.021395 -69.629443 -207.34739 -389.5097 0 1587200 -389.51048 -389.51048 1.5795187 2.7333566 -3.6194521 5.6246517 -389.51048 0 1587300 -389.5105 -389.5105 -3.380347 1.2746038 -6.0402845 -5.3753603 -389.5105 0 1587400 -389.5105 -389.5105 -0.76000435 -0.5116411 -1.3182 -0.45017198 -389.5105 0 1587500 -389.5105 -389.5105 -0.23713372 -0.30704742 -0.21588513 -0.1884686 -389.5105 0 1587600 -389.5105 -389.5105 0.0045165483 0.029095189 0.0039522028 -0.019497747 -389.5105 0 1587700 -389.5105 -389.5105 3.3113992e-05 -0.0002917098 3.8785116e-05 0.00035226666 -389.5105 0 1587800 -389.5105 -389.5105 -1.0199308e-05 -8.4315627e-06 -9.6111905e-06 -1.255517e-05 -389.5105 0 1587900 -389.5105 -389.5105 3.5710254e-06 1.899828e-06 5.5973411e-06 3.2159072e-06 -389.5105 0 1588000 -389.5105 -389.5105 6.0821658e-08 4.1132506e-08 4.2853273e-08 9.8479195e-08 -389.5105 0 1588100 -389.5105 -389.5105 -8.0334254e-09 -6.5766493e-09 -6.1540272e-09 -1.13696e-08 -389.5105 0 1588159 -389.5105 -389.5105 -3.5638875e-10 -1.1708151e-09 1.9322307e-10 -9.1574216e-11 -389.5105 0 Loop time of 0.766379 on 1 procs for 993 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.509696437 -389.510504027 -389.510504027 Force two-norm initial, final = 0.282901 1.78984e-12 Force max component initial, final = 0.249517 1.40872e-12 Final line search alpha, max atom move = 1 1.40872e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64612 | 0.64612 | 0.64612 | 0.0 | 84.31 Neigh | 0.023898 | 0.023898 | 0.023898 | 0.0 | 3.12 Comm | 0.02389 | 0.02389 | 0.02389 | 0.0 | 3.12 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.12 Other | | 0.07141 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588159 -389.46424 -389.46424 41.317509 -72.41526 81.188168 115.17962 -389.46424 0 1588200 -389.46473 -389.46473 3.2886828 2.0369065 2.218069 5.6110729 -389.46473 0 1588300 -389.46474 -389.46474 -0.34898628 -0.58217978 -0.34826464 -0.11651441 -389.46474 0 1588400 -389.46474 -389.46474 -0.05592909 -0.041357345 -0.055679419 -0.070750506 -389.46474 0 1588500 -389.46474 -389.46474 -0.0049897735 -0.0087599488 -0.0081692181 0.0019598464 -389.46474 0 1588600 -389.46474 -389.46474 -0.00044585558 -0.000479653 -0.00046369678 -0.00039421697 -389.46474 0 1588700 -389.46474 -389.46474 7.3685501e-09 1.2238553e-08 2.5401979e-08 -1.5534882e-08 -389.46474 0 1588800 -389.46474 -389.46474 -1.522825e-08 -2.5343636e-08 -1.2357187e-08 -7.9839281e-09 -389.46474 0 1588818 -389.46474 -389.46474 5.2744318e-09 1.1347617e-08 -9.9892015e-10 5.4745986e-09 -389.46474 0 Loop time of 0.504143 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.464236448 -389.464739722 -389.464739722 Force two-norm initial, final = 0.209565 1.56503e-11 Force max component initial, final = 0.138589 1.36562e-11 Final line search alpha, max atom move = 1 1.36562e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42809 | 0.42809 | 0.42809 | 0.0 | 84.91 Neigh | 0.012829 | 0.012829 | 0.012829 | 0.0 | 2.54 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 3.06 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.03 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.11 Other | | 0.04707 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588818 -389.41639 -389.41639 82.50449 9.4239131 77.557367 160.53219 -389.41639 0 1588900 -389.417 -389.417 -5.6897872 -6.5705108 -8.9257571 -1.5730937 -389.417 0 1589000 -389.41701 -389.41701 -0.94690282 -1.3868569 -0.61546016 -0.83839139 -389.41701 0 1589100 -389.41701 -389.41701 -0.25990121 0.18764904 -1.0364702 0.069117554 -389.41701 0 1589200 -389.41701 -389.41701 -0.0030376617 -0.043647103 -0.050580421 0.085114539 -389.41701 0 1589300 -389.41701 -389.41701 -0.0078568996 -0.0070546065 -0.0085165478 -0.0079995444 -389.41701 0 1589400 -389.41701 -389.41701 -3.5636701e-06 -1.7941491e-05 2.0989148e-05 -1.3738667e-05 -389.41701 0 1589500 -389.41701 -389.41701 -1.6011143e-06 -2.5104257e-06 -4.1417873e-06 1.8488701e-06 -389.41701 0 1589600 -389.41701 -389.41701 1.2848702e-07 1.083011e-07 1.1945244e-07 1.5770751e-07 -389.41701 0 1589700 -389.41701 -389.41701 -1.8676284e-08 -1.2669283e-08 -2.17325e-08 -2.1627069e-08 -389.41701 0 1589718 -389.41701 -389.41701 -1.174405e-09 -2.6991752e-09 -1.329163e-09 5.0512324e-10 -389.41701 0 Loop time of 0.685728 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.416391623 -389.417008643 -389.417008643 Force two-norm initial, final = 0.233594 3.80794e-12 Force max component initial, final = 0.193168 3.2483e-12 Final line search alpha, max atom move = 1 3.2483e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58686 | 0.58686 | 0.58686 | 0.0 | 85.58 Neigh | 0.011706 | 0.011706 | 0.011706 | 0.0 | 1.71 Comm | 0.020931 | 0.020931 | 0.020931 | 0.0 | 3.05 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.12 Other | | 0.06528 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589718 -389.37283 -389.37283 166.42975 155.69333 76.761346 266.83457 -389.37283 0 1589800 -389.37371 -389.37371 3.9536934 4.8151245 3.602051 3.4439048 -389.37371 0 1589900 -389.37371 -389.37371 -0.03834309 -0.039494215 -0.030244716 -0.04529034 -389.37371 0 1590000 -389.37371 -389.37371 7.6044845e-05 5.1969036e-05 -2.4431195e-05 0.00020059669 -389.37371 0 1590100 -389.37371 -389.37371 5.8752239e-07 -2.6400462e-06 -4.2100176e-06 8.612631e-06 -389.37371 0 1590200 -389.37371 -389.37371 -5.3896711e-09 -1.8350415e-08 -4.3746675e-09 6.5560693e-09 -389.37371 0 1590300 -389.37371 -389.37371 -3.3651003e-08 -3.1376552e-09 -6.6065961e-08 -3.1749394e-08 -389.37371 0 1590394 -389.37371 -389.37371 -1.3699592e-09 -1.6975633e-09 3.3320215e-12 -2.4156464e-09 -389.37371 0 Loop time of 0.535394 on 1 procs for 676 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.372834909 -389.373711163 -389.373711163 Force two-norm initial, final = 0.394459 4.79873e-12 Force max component initial, final = 0.321114 2.90707e-12 Final line search alpha, max atom move = 1 2.90707e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44855 | 0.44855 | 0.44855 | 0.0 | 83.78 Neigh | 0.019848 | 0.019848 | 0.019848 | 0.0 | 3.71 Comm | 0.016676 | 0.016676 | 0.016676 | 0.0 | 3.11 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.10 Other | | 0.04965 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 46 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1590394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590394 -389.33698 -389.33698 244.22014 282.05723 74.188959 376.41423 -389.33698 0 1590400 -389.33767 -389.33767 -2.4276013 29.304571 9.9709369 -46.558312 -389.33767 0 1590500 -389.33815 -389.33815 0.54823869 -1.5377004 3.9244031 -0.74198657 -389.33815 0 1590600 -389.33815 -389.33815 0.82377104 1.0733743 0.98016955 0.4177693 -389.33815 0 1590700 -389.33815 -389.33815 0.208859 0.22057372 0.23094934 0.17505393 -389.33815 0 1590800 -389.33815 -389.33815 0.00052349649 0.00052502868 -5.8881015e-05 0.0011043418 -389.33815 0 1590900 -389.33815 -389.33815 0.0011571002 0.0011658486 0.0009543543 0.0013510977 -389.33815 0 1591000 -389.33815 -389.33815 3.2939157e-06 -1.1688627e-05 -1.7637604e-07 2.174675e-05 -389.33815 0 1591043 -389.33815 -389.33815 -1.1714757e-08 -6.6030695e-08 1.7071404e-08 1.3815019e-08 -389.33815 0 Loop time of 0.520941 on 1 procs for 649 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.336983194 -389.33814814 -389.33814814 Force two-norm initial, final = 0.580358 6.62273e-10 Force max component initial, final = 0.453082 1.66998e-10 Final line search alpha, max atom move = 1 1.66998e-10 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43436 | 0.43436 | 0.43436 | 0.0 | 83.38 Neigh | 0.020774 | 0.020774 | 0.020774 | 0.0 | 3.99 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 3.15 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.12 Other | | 0.04862 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 52 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591043 -389.30923 -389.30923 258.59371 283.01998 61.566317 431.19484 -389.30923 0 1591100 -389.3104 -389.3104 -0.86964834 -4.1875851 -2.0092052 3.5878453 -389.3104 0 1591200 -389.31045 -389.31045 -0.34487709 -0.97587609 0.42287159 -0.48162677 -389.31045 0 1591300 -389.31045 -389.31045 -0.063200342 -0.066826208 -0.064276503 -0.058498315 -389.31045 0 1591400 -389.31045 -389.31045 0.0014074586 0.00064810686 0.0087626393 -0.0051883704 -389.31045 0 1591500 -389.31045 -389.31045 1.7455492e-06 1.5848159e-06 1.8405743e-06 1.8112574e-06 -389.31045 0 1591592 -389.31045 -389.31045 4.5775777e-09 9.481879e-09 4.2828712e-09 -3.2017058e-11 -389.31045 0 Loop time of 0.460659 on 1 procs for 549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.309229938 -389.310450397 -389.310450397 Force two-norm initial, final = 0.630591 2.85075e-11 Force max component initial, final = 0.519182 1.14178e-11 Final line search alpha, max atom move = 1 1.14178e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36965 | 0.36965 | 0.36965 | 0.0 | 80.24 Neigh | 0.033954 | 0.033954 | 0.033954 | 0.0 | 7.37 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 3.27 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.11 Other | | 0.04139 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591592 -389.28933 -389.28933 213.66486 174.69481 37.366241 428.93352 -389.28933 0 1591600 -389.28991 -389.28991 144.01671 205.33827 213.05748 13.654368 -389.28991 0 1591700 -389.29034 -389.29034 -0.58864821 -0.72003073 -1.7822493 0.73633537 -389.29034 0 1591800 -389.29034 -389.29034 -0.41168916 -0.32057103 0.52325267 -1.4377491 -389.29034 0 1591900 -389.29035 -389.29035 -0.097396763 0.081143611 0.074447871 -0.44778177 -389.29035 0 1591964 -389.29035 -389.29035 0.056734497 0.045388785 0.056075377 0.068739329 -389.29035 0 Loop time of 0.307631 on 1 procs for 372 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.28932909 -389.290345396 -389.290345396 Force two-norm initial, final = 0.563018 0.000133218 Force max component initial, final = 0.516628 8.27815e-05 Final line search alpha, max atom move = 1 8.27815e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24889 | 0.24889 | 0.24889 | 0.0 | 80.91 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 6.58 Comm | 0.010015 | 0.010015 | 0.010015 | 0.0 | 3.26 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.11 Other | | 0.02808 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591964 -389.276 -389.276 135.8677 14.152699 5.689898 387.76051 -389.276 0 1592000 -389.27668 -389.27668 8.4534325 0.27307365 13.00622 12.081004 -389.27668 0 1592100 -389.27675 -389.27675 -0.30934833 -0.062675897 -0.4459202 -0.41944889 -389.27675 0 1592200 -389.27675 -389.27675 0.42849626 0.54698115 0.18624206 0.55226556 -389.27675 0 1592300 -389.27675 -389.27675 -0.16434598 -0.071172701 -0.18356022 -0.23830503 -389.27675 0 1592400 -389.27675 -389.27675 -0.0027453711 0.0057633022 -0.0024363029 -0.011563113 -389.27675 0 1592500 -389.27675 -389.27675 -8.0131797e-06 -1.8074393e-05 -0.00018633076 0.00018036562 -389.27675 0 1592600 -389.27675 -389.27675 -5.8435416e-06 -6.1317801e-06 -5.5158721e-06 -5.8829726e-06 -389.27675 0 1592700 -389.27675 -389.27675 4.4338608e-08 4.9027417e-08 3.8303272e-08 4.5685134e-08 -389.27675 0 1592770 -389.27675 -389.27675 2.1354063e-09 6.9885076e-09 -3.7989366e-09 3.216648e-09 -389.27675 0 Loop time of 0.657689 on 1 procs for 806 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.276002326 -389.276751387 -389.276751387 Force two-norm initial, final = 0.469581 1.0982e-11 Force max component initial, final = 0.467164 8.42194e-12 Final line search alpha, max atom move = 1 8.42194e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53979 | 0.53979 | 0.53979 | 0.0 | 82.07 Neigh | 0.035584 | 0.035584 | 0.035584 | 0.0 | 5.41 Comm | 0.021814 | 0.021814 | 0.021814 | 0.0 | 3.32 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.03 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.11 Other | | 0.05959 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592770 -389.26875 -389.26875 69.501501 -116.36394 -13.830739 338.69918 -389.26875 0 1592800 -389.26929 -389.26929 -1.1770686 -4.9288291 -0.47105031 1.8686736 -389.26929 0 1592900 -389.26935 -389.26935 -0.044236011 -0.10027343 -0.10323541 0.070800809 -389.26935 0 1592986 -389.26935 -389.26935 0.054124333 0.055306984 0.052993457 0.054072559 -389.26935 0 Loop time of 0.200372 on 1 procs for 216 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268750483 -389.269351219 -389.269351219 Force two-norm initial, final = 0.433712 0.000129493 Force max component initial, final = 0.408128 6.66678e-05 Final line search alpha, max atom move = 1 6.66678e-05 Iterations, force evaluations = 216 432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15119 | 0.15119 | 0.15119 | 0.0 | 75.45 Neigh | 0.024756 | 0.024756 | 0.024756 | 0.0 | 12.35 Comm | 0.0070639 | 0.0070639 | 0.0070639 | 0.0 | 3.53 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.09 Other | | 0.01714 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592986 -389.26806 -389.26806 37.501296 -152.72103 -19.805353 285.03027 -389.26806 0 1593000 -389.26841 -389.26841 46.900206 54.8382 47.92315 37.939269 -389.26841 0 1593100 -389.26852 -389.26852 -1.6838204 -2.2198273 -1.7243711 -1.107263 -389.26852 0 1593200 -389.26853 -389.26853 -1.0523755 -1.2765796 -0.9828847 -0.89766228 -389.26853 0 1593300 -389.26853 -389.26853 -0.98344072 -0.56356724 -1.9336585 -0.45309643 -389.26853 0 1593400 -389.26853 -389.26853 -0.062048715 -0.065350591 -0.068386423 -0.052409131 -389.26853 0 1593500 -389.26853 -389.26853 0.00020834602 0.0038375448 -0.0067806359 0.0035681292 -389.26853 0 1593542 -389.26853 -389.26853 0.00020694293 4.2576637e-05 0.00027152214 0.00030673001 -389.26853 0 Loop time of 0.432932 on 1 procs for 556 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268058573 -389.268528924 -389.268528924 Force two-norm initial, final = 0.392469 5.0582e-07 Force max component initial, final = 0.343492 3.69508e-07 Final line search alpha, max atom move = 1 3.69508e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36334 | 0.36334 | 0.36334 | 0.0 | 83.92 Neigh | 0.015617 | 0.015617 | 0.015617 | 0.0 | 3.61 Comm | 0.013938 | 0.013938 | 0.013938 | 0.0 | 3.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.03 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.12 Other | | 0.0394 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1593542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593542 -389.27463 -389.27463 -0.77989909 -151.23877 -16.166971 165.06604 -389.27463 0 1593600 -389.2749 -389.2749 -1.1686362 -2.2236434 5.4725059 -6.7547711 -389.2749 0 1593700 -389.27491 -389.27491 1.5507417 -2.9477054 1.2322386 6.367692 -389.27491 0 1593800 -389.27491 -389.27491 0.26098802 0.94835854 0.45750315 -0.62289762 -389.27491 0 1593900 -389.27491 -389.27491 -0.40245724 -0.63945225 -0.18829559 -0.37962389 -389.27491 0 1594000 -389.27491 -389.27491 -0.02607632 -0.050473459 0.0070061724 -0.034761675 -389.27491 0 1594100 -389.27491 -389.27491 -0.00011508763 -0.00010622426 -0.0001171966 -0.00012184201 -389.27491 0 1594200 -389.27491 -389.27491 -2.8326628e-05 -2.6840641e-05 -3.086818e-05 -2.7271063e-05 -389.27491 0 1594300 -389.27491 -389.27491 2.8149529e-07 3.0078348e-07 2.8006223e-07 2.6364015e-07 -389.27491 0 1594348 -389.27491 -389.27491 -2.3749105e-09 -2.7106509e-09 -2.5809494e-09 -1.8331311e-09 -389.27491 0 Loop time of 0.69229 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274629668 -389.274912264 -389.274912264 Force two-norm initial, final = 0.275406 6.54096e-12 Force max component initial, final = 0.198936 3.26772e-12 Final line search alpha, max atom move = 1 3.26772e-12 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54822 | 0.54822 | 0.54822 | 0.0 | 79.19 Neigh | 0.057937 | 0.057937 | 0.057937 | 0.0 | 8.37 Comm | 0.023747 | 0.023747 | 0.023747 | 0.0 | 3.43 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.11 Other | | 0.06146 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 130 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 : 1594348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594348 -389.28803 -389.28803 -39.092354 -130.89667 -16.295866 29.915477 -389.28803 0 1594400 -389.28839 -389.28839 0.081953333 0.11494042 0.19895265 -0.068033068 -389.28839 0 1594500 -389.28839 -389.28839 0.0017975669 0.00060501563 -0.012569316 0.017357001 -389.28839 0 1594600 -389.28839 -389.28839 -0.015370664 -0.013066556 -0.0077573112 -0.025288126 -389.28839 0 1594700 -389.28839 -389.28839 -0.00038533242 0.00023681869 -0.00040695688 -0.00098585907 -389.28839 0 1594710 -389.28839 -389.28839 7.0175926e-07 3.6558091e-06 -1.5625917e-07 -1.3942721e-06 -389.28839 0 Loop time of 0.275561 on 1 procs for 362 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 = -389.288029775 -389.288393493 -389.288393493 Force two-norm initial, final = 0.177218 3.02156e-07 Force max component initial, final = 0.157756 9.46371e-08 Final line search alpha, max atom move = 1 9.46371e-08 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23829 | 0.23829 | 0.23829 | 0.0 | 86.48 Neigh | 0.0021937 | 0.0021937 | 0.0021937 | 0.0 | 0.80 Comm | 0.0087419 | 0.0087419 | 0.0087419 | 0.0 | 3.17 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.12 Other | | 0.02592 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594710 -389.30686 -389.30686 -61.010222 -114.87562 -19.070689 -49.084353 -389.30686 0 1594800 -389.30729 -389.30729 4.9690646 4.4269114 2.3098165 8.1704658 -389.30729 0 1594900 -389.30729 -389.30729 -2.5259107 -2.5008562 -2.7851001 -2.2917758 -389.30729 0 1595000 -389.30729 -389.30729 -0.063428844 0.20751389 -0.079651169 -0.31814925 -389.30729 0 1595100 -389.30729 -389.30729 0.12199944 0.21742771 -0.35866139 0.50723201 -389.30729 0 1595200 -389.30729 -389.30729 -0.0055437574 -0.0042078895 -0.0086189782 -0.0038044045 -389.30729 0 1595300 -389.30729 -389.30729 -2.8337024e-05 -3.2152449e-05 -3.9155966e-05 -1.3702658e-05 -389.30729 0 1595386 -389.30729 -389.30729 -3.0384688e-06 2.5342168e-06 -4.4495264e-06 -7.2000969e-06 -389.30729 0 Loop time of 0.51307 on 1 procs for 676 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.306855058 -389.307290342 -389.307290342 Force two-norm initial, final = 0.167134 1.56257e-08 Force max component initial, final = 0.138437 8.67632e-09 Final line search alpha, max atom move = 1 8.67632e-09 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42779 | 0.42779 | 0.42779 | 0.0 | 83.38 Neigh | 0.022377 | 0.022377 | 0.022377 | 0.0 | 4.36 Comm | 0.016689 | 0.016689 | 0.016689 | 0.0 | 3.25 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.12 Other | | 0.04548 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595386 -389.32622 -389.32622 -72.133865 -109.46672 -17.190193 -89.744686 -389.32622 0 1595400 -389.32655 -389.32655 -0.013598074 3.2728281 -5.4316604 2.1180381 -389.32655 0 1595500 -389.32661 -389.32661 0.16235706 0.018625737 0.33195814 0.13648729 -389.32661 0 1595600 -389.32661 -389.32661 0.9068486 1.1509351 0.75477 0.81484072 -389.32661 0 1595700 -389.32661 -389.32661 0.018280073 0.05972468 -0.041793065 0.036908604 -389.32661 0 1595800 -389.32661 -389.32661 -0.00031528564 -0.0016853265 0.00072790697 1.1562629e-05 -389.32661 0 1595900 -389.32661 -389.32661 -3.6722836e-07 -1.5331749e-07 -4.3373584e-07 -5.1463176e-07 -389.32661 0 1596000 -389.32661 -389.32661 1.933926e-08 5.0687031e-09 2.9012069e-08 2.3937009e-08 -389.32661 0 1596100 -389.32661 -389.32661 1.0517828e-08 1.7314663e-08 3.6023686e-09 1.0636452e-08 -389.32661 0 1596149 -389.32661 -389.32661 -2.5920649e-09 5.2619689e-10 -2.5583824e-09 -5.744009e-09 -389.32661 0 Loop time of 0.575526 on 1 procs for 763 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 = -389.326215791 -389.326614053 -389.326614053 Force two-norm initial, final = 0.181836 7.8253e-12 Force max component initial, final = 0.131901 6.92111e-12 Final line search alpha, max atom move = 1 6.92111e-12 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49591 | 0.49591 | 0.49591 | 0.0 | 86.17 Neigh | 0.0067296 | 0.0067296 | 0.0067296 | 0.0 | 1.17 Comm | 0.018128 | 0.018128 | 0.018128 | 0.0 | 3.15 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.03 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.11 Other | | 0.05395 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596149 -389.34053 -389.34053 -44.380884 -41.312717 -21.592993 -70.23694 -389.34053 0 1596200 -389.34067 -389.34067 4.6795021 8.6049518 6.6495436 -1.215989 -389.34067 0 1596300 -389.34069 -389.34069 -2.1075667 -3.9621421 -2.8448224 0.48426437 -389.34069 0 1596400 -389.34069 -389.34069 -0.58691363 -0.689685 -0.62532617 -0.44572973 -389.34069 0 1596500 -389.34069 -389.34069 0.077026626 0.093848926 0.085385901 0.05184505 -389.34069 0 1596600 -389.34069 -389.34069 1.1571702e-05 0.00028435744 0.00028673526 -0.00053637759 -389.34069 0 1596700 -389.34069 -389.34069 2.240917e-06 2.2067744e-06 2.3005032e-06 2.2154734e-06 -389.34069 0 1596791 -389.34069 -389.34069 6.5447811e-09 1.2981562e-09 -2.046484e-08 3.8801027e-08 -389.34069 0 Loop time of 0.522314 on 1 procs for 642 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 = -389.340525216 -389.340687776 -389.340687776 Force two-norm initial, final = 0.107564 1.18455e-10 Force max component initial, final = 0.0846181 4.67465e-11 Final line search alpha, max atom move = 1 4.67465e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 80.95 Neigh | 0.034661 | 0.034661 | 0.034661 | 0.0 | 6.64 Comm | 0.016986 | 0.016986 | 0.016986 | 0.0 | 3.25 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.11 Other | | 0.04713 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596791 -389.34555 -389.34555 1.3387673 49.667729 -27.626058 -18.025369 -389.34555 0 1596800 -389.34556 -389.34556 -1.4896686 3.2709327 -2.0155869 -5.7243516 -389.34556 0 1596900 -389.34556 -389.34556 0.14039207 0.070977435 0.19982972 0.15036906 -389.34556 0 1597000 -389.34556 -389.34556 0.00092558461 0.001022023 0.00053435286 0.001220378 -389.34556 0 1597100 -389.34556 -389.34556 7.3505573e-05 9.3248088e-05 3.6284954e-06 0.00012364014 -389.34556 0 1597200 -389.34556 -389.34556 -4.5046413e-07 -6.5996518e-08 -4.7402645e-07 -8.1136941e-07 -389.34556 0 1597300 -389.34556 -389.34556 -1.2506148e-08 -5.9631031e-08 5.6324246e-08 -3.421166e-08 -389.34556 0 1597327 -389.34556 -389.34556 6.8868775e-09 -6.3293934e-09 9.5221544e-09 1.7467871e-08 -389.34556 0 Loop time of 0.416488 on 1 procs for 536 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.345553973 -389.345561345 -389.345561345 Force two-norm initial, final = 0.0719105 2.5453e-11 Force max component initial, final = 0.0598311 2.1043e-11 Final line search alpha, max atom move = 1 2.1043e-11 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36247 | 0.36247 | 0.36247 | 0.0 | 87.03 Neigh | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.17 Comm | 0.012527 | 0.012527 | 0.012527 | 0.0 | 3.01 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.12 Other | | 0.04015 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597327 -389.33848 -389.33848 45.212053 121.47199 -25.853003 40.017171 -389.33848 0 1597400 -389.33859 -389.33859 -0.62894586 -0.54878557 -0.79552521 -0.54252679 -389.33859 0 1597500 -389.3386 -389.3386 0.14269367 0.12085085 0.16103763 0.14619253 -389.3386 0 1597600 -389.3386 -389.3386 0.022014503 0.071619494 -0.0097625676 0.0041865827 -389.3386 0 1597643 -389.3386 -389.3386 -0.018490186 -0.014709861 -0.02329965 -0.017461047 -389.3386 0 Loop time of 0.243592 on 1 procs for 316 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 = -389.33847714 -389.338595633 -389.338595633 Force two-norm initial, final = 0.160469 4.20571e-05 Force max component initial, final = 0.146327 2.80723e-05 Final line search alpha, max atom move = 1 2.80723e-05 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21092 | 0.21092 | 0.21092 | 0.0 | 86.59 Neigh | 0.0022399 | 0.0022399 | 0.0022399 | 0.0 | 0.92 Comm | 0.0072258 | 0.0072258 | 0.0072258 | 0.0 | 2.97 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.02 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.12 Other | | 0.02287 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597643 -389.31727 -389.31727 73.788494 158.59254 -16.614077 79.387019 -389.31727 0 1597700 -389.31773 -389.31773 4.931455 14.116429 -2.1178968 2.7958326 -389.31773 0 1597800 -389.31774 -389.31774 -0.085421173 -0.030368246 -0.078938367 -0.14695691 -389.31774 0 1597900 -389.31774 -389.31774 -0.014596601 -0.016600874 -0.014363731 -0.012825198 -389.31774 0 1598000 -389.31774 -389.31774 -2.4114583e-07 -1.5428283e-06 7.9264299e-07 2.6747846e-08 -389.31774 0 1598100 -389.31774 -389.31774 2.0700967e-07 2.0998182e-07 2.0261232e-07 2.0843489e-07 -389.31774 0 1598200 -389.31774 -389.31774 1.7585667e-09 4.8444939e-10 1.658702e-09 3.1325487e-09 -389.31774 0 1598240 -389.31774 -389.31774 2.9322914e-10 3.9022139e-09 2.1026611e-10 -3.2327925e-09 -389.31774 0 Loop time of 0.488386 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317267117 -389.317737283 -389.317737283 Force two-norm initial, final = 0.224942 6.94468e-12 Force max component initial, final = 0.191061 4.70123e-12 Final line search alpha, max atom move = 1 4.70123e-12 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4148 | 0.4148 | 0.4148 | 0.0 | 84.93 Neigh | 0.012022 | 0.012022 | 0.012022 | 0.0 | 2.46 Comm | 0.014904 | 0.014904 | 0.014904 | 0.0 | 3.05 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.11 Other | | 0.04598 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598240 -389.28004 -389.28004 102.95706 168.37185 8.7334737 131.76587 -389.28004 0 1598300 -389.28123 -389.28123 0.39539059 2.3462035 -0.72822997 -0.43180173 -389.28123 0 1598400 -389.28123 -389.28123 -0.026119956 -0.16520255 -0.011926864 0.098769542 -389.28123 0 1598500 -389.28123 -389.28123 -0.1827593 -0.19657882 -0.17819409 -0.17350499 -389.28123 0 1598600 -389.28123 -389.28123 0.0014317339 0.021409112 -0.056944662 0.039830752 -389.28123 0 1598700 -389.28123 -389.28123 -3.5001245e-05 0.00042395369 -0.00025978509 -0.00026917233 -389.28123 0 1598800 -389.28123 -389.28123 -2.0923423e-06 -1.2366922e-06 -1.8842603e-06 -3.1560745e-06 -389.28123 0 1598833 -389.28123 -389.28123 1.9479899e-09 6.8321091e-09 5.8865232e-10 -1.5767917e-09 -389.28123 0 Loop time of 0.462306 on 1 procs for 593 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280036564 -389.281233043 -389.281233043 Force two-norm initial, final = 0.282518 1.15497e-10 Force max component initial, final = 0.202874 2.94826e-11 Final line search alpha, max atom move = 1 2.94826e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39187 | 0.39187 | 0.39187 | 0.0 | 84.76 Neigh | 0.013218 | 0.013218 | 0.013218 | 0.0 | 2.86 Comm | 0.014027 | 0.014027 | 0.014027 | 0.0 | 3.03 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.11 Other | | 0.04258 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598833 -389.22597 -389.22597 111.78506 133.19219 34.249623 167.91338 -389.22597 0 1598900 -389.22803 -389.22803 -16.017329 -19.344323 -19.250244 -9.457421 -389.22803 0 1599000 -389.22806 -389.22806 -1.2858694 -0.049661015 -2.8417543 -0.96619303 -389.22806 0 1599100 -389.22806 -389.22806 -0.21270492 -0.55643358 -0.43425529 0.35257413 -389.22806 0 1599200 -389.22806 -389.22806 -0.049880177 -0.035705154 -0.042258461 -0.071676914 -389.22806 0 1599300 -389.22806 -389.22806 -0.00019385888 -0.00030113357 -0.00040913615 0.00012869306 -389.22806 0 1599330 -389.22806 -389.22806 1.6227611e-05 0.00010453148 0.00013817279 -0.00019402143 -389.22806 0 Loop time of 0.450187 on 1 procs for 497 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.225973794 -389.22805863 -389.22805863 Force two-norm initial, final = 0.308369 3.33522e-07 Force max component initial, final = 0.202362 2.33838e-07 Final line search alpha, max atom move = 1 2.33838e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34073 | 0.34073 | 0.34073 | 0.0 | 75.69 Neigh | 0.055294 | 0.055294 | 0.055294 | 0.0 | 12.28 Comm | 0.015487 | 0.015487 | 0.015487 | 0.0 | 3.44 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.11 Other | | 0.0381 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 136 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 : 1599330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599330 -389.15502 -389.15502 87.433162 47.484002 42.360657 172.45483 -389.15502 0 1599400 -389.1577 -389.1577 -0.62803338 -0.59408831 -0.98272675 -0.30728508 -389.1577 0 1599500 -389.1577 -389.1577 -1.6708487 -2.6283474 -0.058942055 -2.3252567 -389.1577 0 1599600 -389.1577 -389.1577 -0.084028939 -0.13142075 -0.072730804 -0.047935257 -389.1577 0 1599700 -389.1577 -389.1577 0.27002129 0.045830934 0.60316111 0.16107184 -389.1577 0 1599800 -389.1577 -389.1577 -0.0022291111 -0.0028828069 -0.0018643477 -0.0019401788 -389.1577 0 1599900 -389.1577 -389.1577 6.1772475e-08 -1.6165541e-06 1.3647808e-06 4.3709066e-07 -389.1577 0 1600000 -389.1577 -389.1577 1.8522792e-08 -6.105527e-09 9.9801863e-08 -3.812796e-08 -389.1577 0 1600100 -389.1577 -389.1577 2.0698082e-08 -1.120706e-09 5.2869465e-08 1.0345487e-08 -389.1577 0 1600159 -389.1577 -389.1577 -5.7129314e-09 -5.5922834e-09 -8.8909226e-09 -2.6555883e-09 -389.1577 0 Loop time of 0.660812 on 1 procs for 829 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.155017778 -389.157699237 -389.157699237 Force two-norm initial, final = 0.293823 1.62635e-11 Force max component initial, final = 0.207876 1.07174e-11 Final line search alpha, max atom move = 1 1.07174e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55887 | 0.55887 | 0.55887 | 0.0 | 84.57 Neigh | 0.020023 | 0.020023 | 0.020023 | 0.0 | 3.03 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 3.04 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.11 Other | | 0.06093 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600159 -389.06882 -389.06882 73.589875 -39.387805 41.607255 218.55018 -389.06882 0 1600200 -389.07217 -389.07217 2.1112291 4.0948266 1.626531 0.61232966 -389.07217 0 1600300 -389.0722 -389.0722 0.10652601 -0.20327894 0.11629399 0.40656299 -389.0722 0 1600400 -389.0722 -389.0722 0.0013607296 0.00011197515 0.0038772781 9.2935449e-05 -389.0722 0 1600500 -389.0722 -389.0722 5.7712772e-05 0.00067696582 -0.00086166749 0.00035783999 -389.0722 0 1600600 -389.0722 -389.0722 7.6464336e-07 1.6869679e-06 -3.7525855e-07 9.8222075e-07 -389.0722 0 1600700 -389.0722 -389.0722 -6.2565565e-09 9.4299128e-09 -1.1313682e-09 -2.7068214e-08 -389.0722 0 1600800 -389.0722 -389.0722 6.102854e-09 8.1291228e-09 1.3619429e-08 -3.4399894e-09 -389.0722 0 1600835 -389.0722 -389.0722 1.9710007e-09 1.1043536e-09 4.7543935e-09 5.4255032e-11 -389.0722 0 Loop time of 0.535984 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.0688243 -389.072202159 -389.072202159 Force two-norm initial, final = 0.347185 6.11749e-12 Force max component initial, final = 0.263481 5.73177e-12 Final line search alpha, max atom move = 1 5.73177e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4512 | 0.4512 | 0.4512 | 0.0 | 84.18 Neigh | 0.018402 | 0.018402 | 0.018402 | 0.0 | 3.43 Comm | 0.016423 | 0.016423 | 0.016423 | 0.0 | 3.06 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.12 Other | | 0.04919 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600835 -388.97389 -388.97389 109.03001 -42.050698 36.424855 332.71586 -388.97389 0 1600900 -388.97826 -388.97826 22.400009 27.051934 12.732901 27.415192 -388.97826 0 1601000 -388.97828 -388.97828 1.5655559 0.6753398 1.4324543 2.5888735 -388.97828 0 1601100 -388.97828 -388.97828 0.027494893 0.015553722 0.060482226 0.0064487313 -388.97828 0 1601200 -388.97828 -388.97828 0.0043056792 0.0017752033 0.0024179752 0.008723859 -388.97828 0 1601300 -388.97828 -388.97828 9.2513635e-06 7.2734755e-06 8.6994502e-06 1.1781165e-05 -388.97828 0 1601400 -388.97828 -388.97828 -9.5629468e-09 5.3469663e-08 -4.6228241e-08 -3.5930263e-08 -388.97828 0 1601470 -388.97828 -388.97828 -6.227122e-09 -8.1654182e-09 -4.9600537e-09 -5.5558942e-09 -388.97828 0 Loop time of 0.505736 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.973886359 -388.978278091 -388.978278091 Force two-norm initial, final = 0.469945 1.35618e-11 Force max component initial, final = 0.401184 9.85063e-12 Final line search alpha, max atom move = 1 9.85063e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41758 | 0.41758 | 0.41758 | 0.0 | 82.57 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 4.93 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 3.17 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.11 Other | | 0.04651 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601470 -388.87874 -388.87874 136.89064 -25.110053 17.909541 417.87243 -388.87874 0 1601500 -388.88326 -388.88326 -19.692002 -32.28208 18.914979 -45.708904 -388.88326 0 1601600 -388.88356 -388.88356 12.434539 14.628579 16.966082 5.708956 -388.88356 0 1601700 -388.88357 -388.88357 5.2210544 4.6348846 3.581493 7.4467855 -388.88357 0 1601800 -388.88357 -388.88357 0.47854517 0.26351982 0.016871166 1.1552445 -388.88357 0 1601900 -388.88357 -388.88357 -0.0084927139 -0.0024886336 -0.0066207776 -0.016368731 -388.88357 0 1602000 -388.88357 -388.88357 0.0067091032 0.0063483744 0.0086150091 0.0051639261 -388.88357 0 1602100 -388.88357 -388.88357 3.9592508e-05 0.00030425441 -5.7692649e-05 -0.00012778424 -388.88357 0 1602200 -388.88357 -388.88357 -6.0788466e-07 -6.7202764e-07 -5.4038408e-07 -6.1124224e-07 -388.88357 0 1602300 -388.88357 -388.88357 7.6592446e-08 8.4449558e-08 9.8592075e-08 4.6735706e-08 -388.88357 0 1602373 -388.88357 -388.88357 3.5058217e-09 3.4785198e-09 4.9610697e-09 2.0778755e-09 -388.88357 0 Loop time of 0.789813 on 1 procs for 903 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 = -388.878744558 -388.883572049 -388.883572049 Force two-norm initial, final = 0.555981 8.31206e-12 Force max component initial, final = 0.503996 5.98526e-12 Final line search alpha, max atom move = 1 5.98526e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6123 | 0.6123 | 0.6123 | 0.0 | 77.53 Neigh | 0.082007 | 0.082007 | 0.082007 | 0.0 | 10.38 Comm | 0.026351 | 0.026351 | 0.026351 | 0.0 | 3.34 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.10 Other | | 0.06819 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1602373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602373 -388.78977 -388.78977 158.58681 -4.9953428 8.4110927 472.34467 -388.78977 0 1602400 -388.79464 -388.79464 -3.9893439 -7.1396203 -4.081164 -0.74724747 -388.79464 0 1602500 -388.79511 -388.79511 -0.0070922066 0.52632788 0.47923748 -1.026842 -388.79511 0 1602600 -388.79511 -388.79511 0.07154169 0.0052451292 0.15930086 0.050079084 -388.79511 0 1602700 -388.79511 -388.79511 0.01924935 -0.045990982 0.12208788 -0.018348847 -388.79511 0 1602800 -388.79511 -388.79511 -0.0015816502 0.038272311 -0.027289677 -0.015727584 -388.79511 0 1602817 -388.79511 -388.79511 0.00025180979 -0.005563014 0.0044403071 0.0018781362 -388.79511 0 Loop time of 0.359458 on 1 procs for 444 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 = -388.789773282 -388.795114607 -388.795114607 Force two-norm initial, final = 0.612805 9.70632e-06 Force max component initial, final = 0.569901 6.71621e-06 Final line search alpha, max atom move = 1 6.71621e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28377 | 0.28377 | 0.28377 | 0.0 | 78.95 Neigh | 0.032705 | 0.032705 | 0.032705 | 0.0 | 9.10 Comm | 0.011915 | 0.011915 | 0.011915 | 0.0 | 3.31 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.03 Modify | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.10 Other | | 0.0306 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 75 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602817 -388.71356 -388.71356 188.93107 54.720542 23.142752 488.92991 -388.71356 0 1602900 -388.71955 -388.71955 -10.761007 4.0212345 -7.4155382 -28.888717 -388.71955 0 1603000 -388.71958 -388.71958 0.31021073 0.68777512 -0.28114982 0.52400688 -388.71958 0 1603100 -388.71958 -388.71958 -0.0050191829 -0.039550017 0.014433484 0.010058984 -388.71958 0 1603200 -388.71958 -388.71958 0.011102119 0.011184556 0.011558704 0.010563096 -388.71958 0 1603300 -388.71958 -388.71958 8.3440188e-07 -2.7779026e-07 9.3359544e-07 1.8474005e-06 -388.71958 0 1603400 -388.71958 -388.71958 1.488261e-08 8.4492753e-08 6.8685282e-09 -4.6713453e-08 -388.71958 0 1603479 -388.71958 -388.71958 4.8828023e-09 2.6052341e-09 6.3870825e-09 5.6560903e-09 -388.71958 0 Loop time of 0.549765 on 1 procs for 662 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.71355872 -388.719575886 -388.719575886 Force two-norm initial, final = 0.632779 1.09211e-11 Force max component initial, final = 0.590192 7.71498e-12 Final line search alpha, max atom move = 1 7.71498e-12 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45093 | 0.45093 | 0.45093 | 0.0 | 82.02 Neigh | 0.030391 | 0.030391 | 0.030391 | 0.0 | 5.53 Comm | 0.017339 | 0.017339 | 0.017339 | 0.0 | 3.15 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.12 Other | | 0.05036 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 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 : 1603479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603479 -388.65658 -388.65658 242.84634 181.45978 49.446755 497.6325 -388.65658 0 1603500 -388.6625 -388.6625 -6.4900365 11.65558 1.7722183 -32.897908 -388.6625 0 1603600 -388.66393 -388.66393 -1.0393571 -1.010418 -1.1366698 -0.97098357 -388.66393 0 1603700 -388.66394 -388.66394 0.38457677 0.38483041 0.48724711 0.28165277 -388.66394 0 1603800 -388.66394 -388.66394 0.59439085 0.90628814 0.52556464 0.35131978 -388.66394 0 1603900 -388.66394 -388.66394 0.18189443 0.1715141 0.19446625 0.17970294 -388.66394 0 1604000 -388.66394 -388.66394 0.02560075 0.030291114 0.025528137 0.020982998 -388.66394 0 1604100 -388.66394 -388.66394 0.032967134 0.0012820764 0.055155481 0.042463843 -388.66394 0 1604200 -388.66394 -388.66394 1.3266195e-05 1.545443e-05 1.3259516e-05 1.108464e-05 -388.66394 0 1604300 -388.66394 -388.66394 1.1643618e-07 2.1569841e-07 1.0399011e-06 -9.0629097e-07 -388.66394 0 1604400 -388.66394 -388.66394 -4.4742315e-08 -4.2398638e-08 -4.0324233e-08 -5.1504074e-08 -388.66394 0 1604500 -388.66394 -388.66394 1.3913706e-09 -4.1592833e-09 1.7690356e-09 6.5643596e-09 -388.66394 0 1604600 -388.66394 -388.66394 -3.1122718e-10 3.7952003e-09 -1.1279553e-08 6.5506717e-09 -388.66394 0 1604700 -388.66394 -388.66394 -1.1299858e-09 -1.3831201e-09 3.9931859e-10 -2.4061559e-09 -388.66394 0 1604708 -388.66394 -388.66394 -3.0677527e-10 3.0726692e-10 -5.7380023e-10 -6.537925e-10 -388.66394 0 Loop time of 0.951094 on 1 procs for 1229 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.656577454 -388.663941666 -388.663941666 Force two-norm initial, final = 0.674923 1.44134e-12 Force max component initial, final = 0.601087 7.89694e-13 Final line search alpha, max atom move = 1 7.89694e-13 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79473 | 0.79473 | 0.79473 | 0.0 | 83.56 Neigh | 0.04026 | 0.04026 | 0.04026 | 0.0 | 4.23 Comm | 0.029469 | 0.029469 | 0.029469 | 0.0 | 3.10 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.03 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.12 Other | | 0.08529 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 96 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 : 1604708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604708 -388.62355 -388.62355 247.61596 263.8441 53.899202 425.10456 -388.62355 0 1604800 -388.63099 -388.63099 3.1307245 47.02172 -67.012427 29.38288 -388.63099 0 1604900 -388.63113 -388.63113 0.218694 -0.9830135 3.0893905 -1.450295 -388.63113 0 1605000 -388.63113 -388.63113 2.2092556 2.3372978 2.4457734 1.8446957 -388.63113 0 1605100 -388.63113 -388.63113 -0.029427224 -0.028728145 -0.04117455 -0.018378978 -388.63113 0 1605200 -388.63113 -388.63113 -0.00010531306 0.0017051029 -0.0012391183 -0.00078192384 -388.63113 0 1605300 -388.63113 -388.63113 3.9303022e-05 2.1645633e-05 6.2529232e-05 3.3734202e-05 -388.63113 0 1605400 -388.63113 -388.63113 1.5305746e-05 1.4788601e-05 2.7236431e-05 3.892207e-06 -388.63113 0 1605500 -388.63113 -388.63113 8.875254e-09 4.2372098e-09 -6.2540823e-09 2.8642635e-08 -388.63113 0 1605554 -388.63113 -388.63113 -1.5262156e-08 -1.462134e-08 -1.9090282e-08 -1.2074847e-08 -388.63113 0 Loop time of 0.681413 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.623548333 -388.63113172 -388.63113172 Force two-norm initial, final = 0.63204 3.46221e-11 Force max component initial, final = 0.513971 2.31117e-11 Final line search alpha, max atom move = 1 2.31117e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55832 | 0.55832 | 0.55832 | 0.0 | 81.94 Neigh | 0.03997 | 0.03997 | 0.03997 | 0.0 | 5.87 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 3.17 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.11 Other | | 0.06064 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 101 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605554 -388.61252 -388.61252 225.86935 316.74912 44.357162 316.50175 -388.61252 0 1605600 -388.61616 -388.61616 -111.44773 -106.86146 -107.40106 -120.08068 -388.61616 0 1605700 -388.61662 -388.61662 9.6560859 24.186971 25.991497 -21.210211 -388.61662 0 1605800 -388.61673 -388.61673 3.2180657 10.11928 6.7002267 -7.1653096 -388.61673 0 1605900 -388.61674 -388.61674 2.1784196 5.1345545 3.3515785 -1.9508741 -388.61674 0 1606000 -388.61675 -388.61675 -0.85222823 -0.84934248 -0.87807642 -0.82926578 -388.61675 0 1606100 -388.61675 -388.61675 0.024106246 -0.013008274 0.067555324 0.017771687 -388.61675 0 1606200 -388.61675 -388.61675 0.00039826169 -0.0058927088 0.0075141689 -0.00042667504 -388.61675 0 1606300 -388.61675 -388.61675 5.1795214e-05 7.0432687e-05 2.3264448e-05 6.1688508e-05 -388.61675 0 1606400 -388.61675 -388.61675 2.6502875e-09 1.0819523e-08 -1.6217034e-09 -1.2469566e-09 -388.61675 0 1606500 -388.61675 -388.61675 8.5582157e-09 9.5138567e-09 5.2552065e-09 1.0905584e-08 -388.61675 0 Loop time of 0.886266 on 1 procs for 946 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 = -388.612522902 -388.616749414 -388.616749414 Force two-norm initial, final = 0.559141 2.09577e-11 Force max component initial, final = 0.38341 1.32015e-11 Final line search alpha, max atom move = 1 1.32015e-11 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6335 | 0.6335 | 0.6335 | 0.0 | 71.48 Neigh | 0.1493 | 0.1493 | 0.1493 | 0.0 | 16.85 Comm | 0.031722 | 0.031722 | 0.031722 | 0.0 | 3.58 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.10 Other | | 0.07069 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15410 ave 15410 max 15410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15410 Ave neighs/atom = 132.845 Neighbor list builds = 358 Dangerous builds = 252 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606500 -388.60955 -388.60955 166.28978 283.38527 23.206093 192.27797 -388.60955 0 1606600 -388.61115 -388.61115 -0.31699483 -6.2966308 8.0776903 -2.732044 -388.61115 0 1606700 -388.61116 -388.61116 -0.31235654 -0.48128338 -0.076369187 -0.37941704 -388.61116 0 1606800 -388.61116 -388.61116 -0.09481887 -0.038088345 -0.10203863 -0.14432963 -388.61116 0 1606900 -388.61116 -388.61116 -0.011294721 -0.20123427 -0.14973639 0.31708649 -388.61116 0 1607000 -388.61116 -388.61116 9.3572908e-05 -9.813638e-05 0.0001126653 0.00026618981 -388.61116 0 1607100 -388.61116 -388.61116 8.264051e-07 -0.00017122435 4.6264631e-05 0.00012743893 -388.61116 0 1607200 -388.61116 -388.61116 -7.3210188e-10 -1.2252706e-07 2.5221465e-08 9.5109289e-08 -388.61116 0 1607300 -388.61116 -388.61116 2.9395793e-09 -1.1184296e-08 4.0515755e-09 1.5951459e-08 -388.61116 0 1607375 -388.61116 -388.61116 -5.177926e-09 -1.0940117e-08 -5.6714204e-09 1.0777596e-09 -388.61116 0 Loop time of 0.694088 on 1 procs for 875 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 = -388.609546927 -388.611161699 -388.611161699 Force two-norm initial, final = 0.42275 1.5358e-11 Force max component initial, final = 0.343326 1.32584e-11 Final line search alpha, max atom move = 1 1.32584e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58049 | 0.58049 | 0.58049 | 0.0 | 83.63 Neigh | 0.027613 | 0.027613 | 0.027613 | 0.0 | 3.98 Comm | 0.021602 | 0.021602 | 0.021602 | 0.0 | 3.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.12 Other | | 0.0634 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 71 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607375 -388.60932 -388.60932 88.392518 168.60046 5.3232949 91.253798 -388.60932 0 1607400 -388.60963 -388.60963 -1.0013365 -26.611609 7.5385817 16.069018 -388.60963 0 1607500 -388.6097 -388.6097 -0.5067493 -1.6385105 -0.42634721 0.54460982 -388.6097 0 1607600 -388.6097 -388.6097 -0.48441295 -0.52835139 -0.45977104 -0.46511642 -388.6097 0 1607700 -388.6097 -388.6097 -0.18843783 -0.020759719 -0.39348975 -0.15106402 -388.6097 0 1607800 -388.6097 -388.6097 -0.0097171378 -0.039173308 0.029808979 -0.019787084 -388.6097 0 1607900 -388.6097 -388.6097 -0.0057708147 0.041593465 -0.0046936563 -0.054212253 -388.6097 0 1608000 -388.6097 -388.6097 -0.022525499 -0.028013438 -0.014698346 -0.024864712 -388.6097 0 1608100 -388.6097 -388.6097 -0.010894227 -0.00074451669 -0.019755425 -0.01218274 -388.6097 0 1608200 -388.6097 -388.6097 -7.1657513e-08 2.9932311e-07 1.9267857e-07 -7.0697422e-07 -388.6097 0 1608300 -388.6097 -388.6097 -1.2170085e-08 -1.3668178e-08 -2.3431906e-08 5.8982912e-10 -388.6097 0 1608400 -388.6097 -388.6097 -6.0019234e-09 -4.2960844e-09 -1.0995773e-08 -2.7139132e-09 -388.6097 0 1608470 -388.6097 -388.6097 -9.6775977e-09 -4.1156272e-09 -2.4176671e-08 -7.4049526e-10 -388.6097 0 Loop time of 0.887427 on 1 procs for 1095 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609318793 -388.609699098 -388.609699098 Force two-norm initial, final = 0.235268 2.99002e-11 Force max component initial, final = 0.204381 2.93194e-11 Final line search alpha, max atom move = 1 2.93194e-11 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75131 | 0.75131 | 0.75131 | 0.0 | 84.66 Neigh | 0.022782 | 0.022782 | 0.022782 | 0.0 | 2.57 Comm | 0.027561 | 0.027561 | 0.027561 | 0.0 | 3.11 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.03 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.12 Other | | 0.0845 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608470 -388.60979 -388.60979 -11.630364 -5.0746413 -10.844362 -18.972088 -388.60979 0 1608500 -388.6098 -388.6098 -0.13516096 0.00037354317 -0.24357767 -0.16227874 -388.6098 0 1608600 -388.6098 -388.6098 -0.33622471 -0.58631072 0.57187245 -0.99423586 -388.6098 0 1608700 -388.6098 -388.6098 -0.09769626 -0.086520833 -0.24781959 0.04125164 -388.6098 0 1608800 -388.6098 -388.6098 0.063930853 0.071343556 0.03149151 0.088957494 -388.6098 0 1608900 -388.6098 -388.6098 -0.0050745172 -0.0068289247 -0.0018517507 -0.0065428763 -388.6098 0 1609000 -388.6098 -388.6098 -1.2860094e-06 -1.3219351e-06 -1.2122665e-06 -1.3238266e-06 -388.6098 0 1609100 -388.6098 -388.6098 -2.8800219e-08 -3.3589737e-08 -2.2691186e-08 -3.0119732e-08 -388.6098 0 1609200 -388.6098 -388.6098 3.0139241e-09 4.1097736e-09 -7.3091192e-10 5.6629107e-09 -388.6098 0 1609284 -388.6098 -388.6098 9.8854866e-09 2.5205538e-08 -7.8441896e-10 5.2353407e-09 -388.6098 0 Loop time of 0.604495 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609792702 -388.609799799 -388.609799799 Force two-norm initial, final = 0.0273938 3.13029e-11 Force max component initial, final = 0.0230051 3.05621e-11 Final line search alpha, max atom move = 1 3.05621e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52409 | 0.52409 | 0.52409 | 0.0 | 86.70 Neigh | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.48 Comm | 0.01907 | 0.01907 | 0.01907 | 0.0 | 3.15 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.12 Other | | 0.05756 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609284 -388.61133 -388.61133 -108.01653 -173.64062 -26.552429 -123.85653 -388.61133 0 1609300 -388.61176 -388.61176 9.6460644 5.4135054 -7.2659705 30.790658 -388.61176 0 1609400 -388.61195 -388.61195 -2.9033944 0.13069544 6.5823954 -15.423274 -388.61195 0 1609500 -388.61196 -388.61196 0.90740227 1.282953 1.1602377 0.27901607 -388.61196 0 1609600 -388.61196 -388.61196 -0.00034301464 -0.00088898124 -0.017882437 0.017742374 -388.61196 0 1609700 -388.61196 -388.61196 0.015330169 0.015483508 0.011987544 0.018519454 -388.61196 0 1609800 -388.61196 -388.61196 2.9998376e-07 2.8024884e-07 3.8697021e-07 2.3273224e-07 -388.61196 0 1609900 -388.61196 -388.61196 1.3953289e-09 5.3014074e-08 -4.2454248e-09 -4.4582662e-08 -388.61196 0 1609910 -388.61196 -388.61196 6.7023751e-09 -5.4547612e-09 1.9829146e-08 5.7327409e-09 -388.61196 0 Loop time of 0.503755 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.611333809 -388.611955129 -388.611955129 Force two-norm initial, final = 0.263657 2.79891e-11 Force max component initial, final = 0.210544 2.40313e-11 Final line search alpha, max atom move = 1 2.40313e-11 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40135 | 0.40135 | 0.40135 | 0.0 | 79.67 Neigh | 0.039909 | 0.039909 | 0.039909 | 0.0 | 7.92 Comm | 0.017203 | 0.017203 | 0.017203 | 0.0 | 3.41 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.03 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.11 Other | | 0.0446 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609910 -388.61723 -388.61723 -170.18751 -266.28875 -45.947633 -198.32615 -388.61723 0 1610000 -388.61906 -388.61906 -4.1737179 -3.6931726 -3.6137683 -5.2142127 -388.61906 0 1610100 -388.61907 -388.61907 0.78590193 0.26377797 -0.013733441 2.1076613 -388.61907 0 1610200 -388.61907 -388.61907 1.2741276 0.87817816 2.3483382 0.59586632 -388.61907 0 1610300 -388.61907 -388.61907 -0.00056340003 0.13668008 -0.068465044 -0.069905236 -388.61907 0 1610400 -388.61907 -388.61907 -0.00052988946 0.00012980441 -0.0016964429 -2.3029902e-05 -388.61907 0 1610411 -388.61907 -388.61907 -0.00044346799 -3.0759594e-05 -0.0011492043 -0.00015044009 -388.61907 0 Loop time of 0.423042 on 1 procs for 501 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 = -388.617226458 -388.619068711 -388.619068711 Force two-norm initial, final = 0.413079 1.61826e-06 Force max component initial, final = 0.322753 1.39181e-06 Final line search alpha, max atom move = 1 1.39181e-06 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33346 | 0.33346 | 0.33346 | 0.0 | 78.83 Neigh | 0.037194 | 0.037194 | 0.037194 | 0.0 | 8.79 Comm | 0.014693 | 0.014693 | 0.014693 | 0.0 | 3.47 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.11 Other | | 0.03715 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 84 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1610411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610411 -388.63123 -388.63123 -184.8143 -251.42955 -65.99225 -237.02109 -388.63123 0 1610500 -388.63467 -388.63467 -4.1361819 -8.0912634 -1.956972 -2.3603103 -388.63467 0 1610600 -388.63476 -388.63476 -7.4628248 -10.399151 -5.3426163 -6.6467068 -388.63476 0 1610700 -388.63476 -388.63476 -0.18923716 -0.24179856 -0.17277151 -0.15314143 -388.63476 0 1610800 -388.63476 -388.63476 0.062045261 0.11348364 0.05676799 0.015884156 -388.63476 0 1610900 -388.63476 -388.63476 -0.0023605317 -0.0022169248 -0.0026854865 -0.0021791838 -388.63476 0 1611000 -388.63476 -388.63476 -5.9983223e-06 1.9303547e-06 -8.4211781e-06 -1.1504144e-05 -388.63476 0 1611100 -388.63476 -388.63476 -6.4760775e-06 -6.0744324e-06 -7.1053847e-06 -6.2484154e-06 -388.63476 0 Loop time of 0.556927 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.631230085 -388.634760813 -388.634760813 Force two-norm initial, final = 0.439981 1.36198e-08 Force max component initial, final = 0.304546 8.59867e-09 Final line search alpha, max atom move = 1 8.59867e-09 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45499 | 0.45499 | 0.45499 | 0.0 | 81.70 Neigh | 0.030519 | 0.030519 | 0.030519 | 0.0 | 5.48 Comm | 0.019031 | 0.019031 | 0.019031 | 0.0 | 3.42 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.11 Other | | 0.05165 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611100 -388.6601 -388.6601 -203.36617 -202.40823 -85.115026 -322.57527 -388.6601 0 1611200 -388.66664 -388.66664 -20.310571 -58.139132 -24.091936 21.299354 -388.66664 0 1611300 -388.66683 -388.66683 -0.092953738 -0.13192867 -0.24704274 0.1001102 -388.66683 0 1611400 -388.66683 -388.66683 0.013216502 0.10247527 0.013366529 -0.07619229 -388.66683 0 1611500 -388.66683 -388.66683 0.011851941 0.028504779 -0.021564816 0.028615859 -388.66683 0 1611600 -388.66683 -388.66683 2.6586449e-07 -2.9733682e-05 2.8344749e-05 2.1865266e-06 -388.66683 0 1611636 -388.66683 -388.66683 6.7789545e-06 -1.0185001e-05 -2.2373086e-05 5.289495e-05 -388.66683 0 Loop time of 0.476972 on 1 procs for 536 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.66009789 -388.666832675 -388.666832675 Force two-norm initial, final = 0.495922 7.08251e-08 Force max component initial, final = 0.390392 6.40146e-08 Final line search alpha, max atom move = 1 6.40146e-08 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34977 | 0.34977 | 0.34977 | 0.0 | 73.33 Neigh | 0.069489 | 0.069489 | 0.069489 | 0.0 | 14.57 Comm | 0.017541 | 0.017541 | 0.017541 | 0.0 | 3.68 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.03 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.10 Other | | 0.03957 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 155 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 : 1611636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611636 -388.71342 -388.71342 -240.20722 -166.92676 -85.308224 -468.38668 -388.71342 0 1611700 -388.72135 -388.72135 126.78215 88.791941 117.24935 174.30517 -388.72135 0 1611800 -388.72252 -388.72252 -22.458355 -39.727298 -31.531222 3.8834537 -388.72252 0 1611900 -388.72277 -388.72277 -4.4533677 -10.776798 -11.655394 9.0720891 -388.72277 0 1612000 -388.72281 -388.72281 10.049098 6.3317105 13.781073 10.034511 -388.72281 0 1612100 -388.72282 -388.72282 0.62114651 0.49967364 0.77885952 0.58490638 -388.72282 0 1612200 -388.72282 -388.72282 0.75488347 0.94317621 0.78705438 0.53441983 -388.72282 0 1612300 -388.72282 -388.72282 0.67527363 0.76360742 1.1186176 0.14359589 -388.72282 0 1612400 -388.72282 -388.72282 -0.57836926 -0.56589822 -0.6498315 -0.51937807 -388.72282 0 1612500 -388.72282 -388.72282 -0.006698896 -0.068871865 0.050342039 -0.0015668626 -388.72282 0 1612600 -388.72282 -388.72282 -0.0078814288 -0.041609661 0.031615805 -0.01365043 -388.72282 0 1612700 -388.72282 -388.72282 0.0024351708 0.004006326 0.0035257475 -0.00022656123 -388.72282 0 1612800 -388.72282 -388.72282 1.2425181e-06 1.2111297e-05 8.2624715e-06 -1.6646215e-05 -388.72282 0 1612900 -388.72282 -388.72282 6.1865684e-07 4.3153123e-07 9.6226858e-07 4.6217072e-07 -388.72282 0 1613000 -388.72282 -388.72282 -2.2138984e-09 8.4799149e-09 -4.2766704e-09 -1.084494e-08 -388.72282 0 1613002 -388.72282 -388.72282 1.2187096e-09 -3.9076831e-09 2.4017058e-09 5.1621061e-09 -388.72282 0 Loop time of 1.23101 on 1 procs for 1366 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.713415657 -388.722817891 -388.722817891 Force two-norm initial, final = 0.636225 8.68516e-12 Force max component initial, final = 0.566225 6.24098e-12 Final line search alpha, max atom move = 1 6.24098e-12 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9084 | 0.9084 | 0.9084 | 0.0 | 73.79 Neigh | 0.17408 | 0.17408 | 0.17408 | 0.0 | 14.14 Comm | 0.044789 | 0.044789 | 0.044789 | 0.0 | 3.64 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.02 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.11 Other | | 0.1022 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 403 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613002 -388.7952 -388.7952 -260.2564 -87.921264 -68.265527 -624.5824 -388.7952 0 1613100 -388.80405 -388.80405 -10.438265 28.453197 -20.923654 -38.844339 -388.80405 0 1613200 -388.80423 -388.80423 1.5145819 0.80787439 3.7798953 -0.044023939 -388.80423 0 1613300 -388.80423 -388.80423 1.0330351 1.3186134 -0.14530732 1.9257991 -388.80423 0 1613400 -388.80424 -388.80424 -2.7548882 -1.6243127 -4.0738058 -2.5665462 -388.80424 0 1613500 -388.80424 -388.80424 -0.083525045 -0.10239486 -0.045861072 -0.1023192 -388.80424 0 1613600 -388.80424 -388.80424 -0.018091354 -0.079483844 -0.028067557 0.05327734 -388.80424 0 1613700 -388.80424 -388.80424 -0.014620132 0.010679333 -0.0035603032 -0.050979427 -388.80424 0 1613800 -388.80424 -388.80424 -0.00031256248 -0.00039289862 -0.00028691871 -0.00025787011 -388.80424 0 1613900 -388.80424 -388.80424 7.0204668e-06 2.3121684e-05 9.441992e-06 -1.1502276e-05 -388.80424 0 1613978 -388.80424 -388.80424 -1.8966542e-10 2.5002224e-09 5.3182171e-09 -8.3874358e-09 -388.80424 0 Loop time of 0.807136 on 1 procs for 976 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.795199942 -388.804235615 -388.804235615 Force two-norm initial, final = 0.795845 1.7608e-11 Force max component initial, final = 0.754175 1.013e-11 Final line search alpha, max atom move = 1 1.013e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6419 | 0.6419 | 0.6419 | 0.0 | 79.53 Neigh | 0.064914 | 0.064914 | 0.064914 | 0.0 | 8.04 Comm | 0.027591 | 0.027591 | 0.027591 | 0.0 | 3.42 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.11 Other | | 0.07165 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 140 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613978 -388.89645 -388.89645 -254.19861 -36.667716 -47.422262 -678.50584 -388.89645 0 1614000 -388.90332 -388.90332 152.13027 172.20647 119.90441 164.27994 -388.90332 0 1614100 -388.90466 -388.90466 2.474535 1.5225484 2.5664931 3.3345634 -388.90466 0 1614200 -388.90466 -388.90466 0.89958847 0.40053775 1.8938262 0.40440142 -388.90466 0 1614300 -388.90467 -388.90467 0.65166495 0.548959 0.36955786 1.036478 -388.90467 0 1614400 -388.90467 -388.90467 0.73044921 0.81467997 0.61410502 0.76256265 -388.90467 0 1614500 -388.90467 -388.90467 0.36473811 0.21002747 0.46717592 0.41701093 -388.90467 0 1614600 -388.90467 -388.90467 0.092863776 0.11168833 0.073895893 0.093007103 -388.90467 0 1614700 -388.90467 -388.90467 -0.00061111096 -0.011221797 -0.024521159 0.033909623 -388.90467 0 1614800 -388.90467 -388.90467 1.2953794e-07 1.3517575e-05 -1.5963494e-05 2.8345322e-06 -388.90467 0 1614900 -388.90467 -388.90467 -2.1095976e-07 -2.6216529e-07 -1.3294616e-07 -2.3776784e-07 -388.90467 0 1615000 -388.90467 -388.90467 9.7231468e-09 8.6531007e-09 9.8615438e-09 1.0654796e-08 -388.90467 0 1615067 -388.90467 -388.90467 -1.2392321e-09 2.4983071e-10 -1.4233434e-09 -2.5441837e-09 -388.90467 0 Loop time of 0.849703 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.896452522 -388.904668773 -388.904668773 Force two-norm initial, final = 0.854773 4.95156e-12 Force max component initial, final = 0.818567 3.07027e-12 Final line search alpha, max atom move = 1 3.07027e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.706 | 0.706 | 0.706 | 0.0 | 83.09 Neigh | 0.036719 | 0.036719 | 0.036719 | 0.0 | 4.32 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 3.33 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.11 Other | | 0.07758 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615067 -389.00952 -389.00952 -251.34771 -26.173945 -43.935988 -683.93319 -389.00952 0 1615100 -389.0167 -389.0167 3.240749 -47.418833 40.904544 16.236536 -389.0167 0 1615200 -389.01719 -389.01719 -24.214499 -18.081277 -30.890057 -23.672163 -389.01719 0 1615300 -389.01719 -389.01719 -1.7086331 -2.0503077 -2.0466747 -1.0289168 -389.01719 0 1615400 -389.0172 -389.0172 -0.22242729 -0.26310924 -0.19710583 -0.20706682 -389.0172 0 1615500 -389.0172 -389.0172 -0.00010449052 -0.00013990632 -7.4900973e-05 -9.8664267e-05 -389.0172 0 1615600 -389.0172 -389.0172 9.9139076e-09 1.0282066e-07 9.9957715e-08 -1.7303665e-07 -389.0172 0 1615649 -389.0172 -389.0172 6.0433948e-09 9.3679522e-09 1.2729668e-08 -3.9674358e-09 -389.0172 0 Loop time of 0.486363 on 1 procs for 582 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 = -389.009519248 -389.01719501 -389.01719501 Force two-norm initial, final = 0.864536 3.62839e-11 Force max component initial, final = 0.824566 1.53388e-11 Final line search alpha, max atom move = 1 1.53388e-11 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39156 | 0.39156 | 0.39156 | 0.0 | 80.51 Neigh | 0.033561 | 0.033561 | 0.033561 | 0.0 | 6.90 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 3.28 Output | 0.00013852 | 0.00013852 | 0.00013852 | 0.0 | 0.03 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.12 Other | | 0.04455 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 88 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615649 -389.12814 -389.12814 -249.02763 -23.945501 -48.960072 -674.17732 -389.12814 0 1615700 -389.1354 -389.1354 -25.115688 -29.433238 -6.2337467 -39.680079 -389.1354 0 1615800 -389.13551 -389.13551 -0.90791063 -2.4856483 0.58238073 -0.82046432 -389.13551 0 1615900 -389.13551 -389.13551 0.79143202 2.7350615 -0.20402034 -0.15674508 -389.13551 0 1616000 -389.13551 -389.13551 0.00901344 -0.017054652 -0.25706967 0.30116464 -389.13551 0 1616100 -389.13551 -389.13551 0.080468091 -0.12850514 0.37504003 -0.0051306159 -389.13551 0 1616200 -389.13551 -389.13551 0.0076658769 0.018093626 0.0016463368 0.0032576676 -389.13551 0 1616257 -389.13551 -389.13551 -0.0058268001 -0.014459442 0.00074448665 -0.0037654447 -389.13551 0 Loop time of 0.484082 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.12814243 -389.135513196 -389.135513196 Force two-norm initial, final = 0.857593 2.06863e-05 Force max component initial, final = 0.812378 1.7411e-05 Final line search alpha, max atom move = 1 1.7411e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39562 | 0.39562 | 0.39562 | 0.0 | 81.73 Neigh | 0.027631 | 0.027631 | 0.027631 | 0.0 | 5.71 Comm | 0.015485 | 0.015485 | 0.015485 | 0.0 | 3.20 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.03 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.12 Other | | 0.0446 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 66 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616257 -389.24452 -389.24452 -227.39679 -30.966277 -41.317996 -609.90611 -389.24452 0 1616300 -389.2505 -389.2505 -6.5335747 -4.0055252 -3.3696997 -12.225499 -389.2505 0 1616400 -389.25069 -389.25069 -3.4471398 -3.5085348 -2.2661195 -4.566765 -389.25069 0 1616500 -389.25069 -389.25069 -1.1012122 -1.3408085 -1.4560227 -0.50680545 -389.25069 0 1616600 -389.25069 -389.25069 -0.98452512 -0.6587122 -1.2526118 -1.0422514 -389.25069 0 1616700 -389.2507 -389.2507 -0.11964 -0.94855093 1.1849514 -0.59532044 -389.2507 0 1616800 -389.2507 -389.2507 -0.85025985 -1.1560752 -0.80430325 -0.59040108 -389.2507 0 1616900 -389.2507 -389.2507 0.082456825 -0.039650735 0.070477093 0.21654412 -389.2507 0 1617000 -389.2507 -389.2507 -0.00090062581 0.001792627 0.0012076902 -0.0057021947 -389.2507 0 1617100 -389.2507 -389.2507 -0.0013005576 -0.0065732675 0.0015566533 0.0011149415 -389.2507 0 1617104 -389.2507 -389.2507 -0.0037944229 -0.0038690247 -0.0032623227 -0.0042519212 -389.2507 0 Loop time of 0.665404 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.244516676 -389.250696388 -389.250696388 Force two-norm initial, final = 0.780418 8.20599e-06 Force max component initial, final = 0.734622 5.1228e-06 Final line search alpha, max atom move = 1 5.1228e-06 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54593 | 0.54593 | 0.54593 | 0.0 | 82.05 Neigh | 0.036157 | 0.036157 | 0.036157 | 0.0 | 5.43 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 3.23 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.12 Other | | 0.0609 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617104 -389.34998 -389.34998 -239.7566 -108.56437 -37.408863 -573.29655 -389.34998 0 1617200 -389.35552 -389.35552 -21.870791 -44.17138 -7.4567924 -13.984201 -389.35552 0 1617300 -389.35555 -389.35555 -0.95450997 -1.6351532 -0.74397989 -0.48439681 -389.35555 0 1617400 -389.35556 -389.35556 -1.0458982 -0.84300664 -0.29749374 -1.9971941 -389.35556 0 1617500 -389.35556 -389.35556 0.002248233 0.001117898 0.010425064 -0.0047982632 -389.35556 0 1617540 -389.35556 -389.35556 0.015070653 0.015075447 0.01439052 0.015745992 -389.35556 0 Loop time of 0.368961 on 1 procs for 436 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349979761 -389.355555673 -389.355555673 Force two-norm initial, final = 0.745029 3.74394e-05 Force max component initial, final = 0.690295 1.89638e-05 Final line search alpha, max atom move = 1 1.89638e-05 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28873 | 0.28873 | 0.28873 | 0.0 | 78.25 Neigh | 0.034265 | 0.034265 | 0.034265 | 0.0 | 9.29 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 3.39 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.10 Other | | 0.03299 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1617540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617540 -389.4405 -389.4405 -226.49609 -160.6236 -15.844587 -503.02009 -389.4405 0 1617600 -389.44477 -389.44477 -59.707103 -41.623525 -69.533844 -67.963939 -389.44477 0 1617700 -389.44482 -389.44482 0.038336059 0.068809105 0.04774082 -0.0015417484 -389.44482 0 1617800 -389.44482 -389.44482 -0.0309687 -0.31310454 0.04844623 0.17175221 -389.44482 0 1617861 -389.44482 -389.44482 0.019607318 0.0082208227 -0.016547354 0.067148486 -389.44482 0 Loop time of 0.256831 on 1 procs for 321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440504551 -389.444818719 -389.444818719 Force two-norm initial, final = 0.671557 8.76049e-05 Force max component initial, final = 0.605472 8.08395e-05 Final line search alpha, max atom move = 1 8.08395e-05 Iterations, force evaluations = 321 642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19834 | 0.19834 | 0.19834 | 0.0 | 77.22 Neigh | 0.027279 | 0.027279 | 0.027279 | 0.0 | 10.62 Comm | 0.0087025 | 0.0087025 | 0.0087025 | 0.0 | 3.39 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.11 Other | | 0.02217 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 67 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 : 1617861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617861 -389.50983 -389.50983 -156.13665 -166.13942 32.72973 -335.00024 -389.50983 0 1617900 -389.512 -389.512 -6.7478726 37.26893 -18.509017 -39.00353 -389.512 0 1618000 -389.51208 -389.51208 -0.25382011 -0.44072574 0.79808308 -1.1188177 -389.51208 0 1618100 -389.51208 -389.51208 -0.010815277 -0.015435344 -0.010913602 -0.0060968864 -389.51208 0 1618200 -389.51208 -389.51208 -0.0084738526 -0.0083136292 -0.0073807821 -0.0097271463 -389.51208 0 1618300 -389.51208 -389.51208 -1.9052412e-05 -2.1886249e-05 -2.2671605e-05 -1.2599383e-05 -389.51208 0 1618336 -389.51208 -389.51208 7.2403104e-09 1.6187817e-06 -1.2588798e-06 -3.3818096e-07 -389.51208 0 Loop time of 0.37306 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 = -389.509833541 -389.512076802 -389.512076802 Force two-norm initial, final = 0.478983 2.50885e-09 Force max component initial, final = 0.403111 1.94761e-09 Final line search alpha, max atom move = 1 1.94761e-09 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30303 | 0.30303 | 0.30303 | 0.0 | 81.23 Neigh | 0.023354 | 0.023354 | 0.023354 | 0.0 | 6.26 Comm | 0.011988 | 0.011988 | 0.011988 | 0.0 | 3.21 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.12 Other | | 0.03418 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618336 -389.55332 -389.55332 -78.113628 -146.75896 65.726353 -153.30828 -389.55332 0 1618400 -389.55403 -389.55403 0.59784533 0.16115843 0.041524837 1.5908527 -389.55403 0 1618500 -389.55404 -389.55404 -0.011400252 0.016706171 -0.0030381911 -0.047868734 -389.55404 0 1618600 -389.55404 -389.55404 0.056842874 0.010711571 0.0051448696 0.15467218 -389.55404 0 1618700 -389.55404 -389.55404 -0.36193243 -0.38571541 -0.42104133 -0.27904056 -389.55404 0 1618800 -389.55404 -389.55404 -0.00049164798 -0.00067021455 -0.0024042876 0.0015995582 -389.55404 0 1618900 -389.55404 -389.55404 -3.9713348e-05 -4.240866e-05 -3.536497e-05 -4.1366415e-05 -389.55404 0 1619000 -389.55404 -389.55404 1.4521392e-06 9.2534848e-07 2.9338502e-06 4.9721894e-07 -389.55404 0 1619100 -389.55404 -389.55404 -1.6461487e-09 5.098801e-09 -1.092995e-09 -8.944252e-09 -389.55404 0 1619150 -389.55404 -389.55404 7.2277979e-09 8.8457984e-09 4.4232947e-09 8.4143007e-09 -389.55404 0 Loop time of 0.609652 on 1 procs for 814 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553323541 -389.554039552 -389.554039552 Force two-norm initial, final = 0.282456 1.6152e-11 Force max component initial, final = 0.184441 1.06424e-11 Final line search alpha, max atom move = 1 1.06424e-11 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52364 | 0.52364 | 0.52364 | 0.0 | 85.89 Neigh | 0.0076456 | 0.0076456 | 0.0076456 | 0.0 | 1.25 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 3.09 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.12 Other | | 0.05865 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619150 -389.57214 -389.57214 6.8468722 -79.809222 84.110933 16.238905 -389.57214 0 1619200 -389.57218 -389.57218 0.9484764 1.1033206 0.65301277 1.0890958 -389.57218 0 1619300 -389.57218 -389.57218 -0.019793613 0.10344601 -0.12170347 -0.041123381 -389.57218 0 1619400 -389.57218 -389.57218 0.00023266918 0.01441617 0.02593187 -0.039650032 -389.57218 0 1619500 -389.57218 -389.57218 0.0012519153 0.0022518189 -0.00034297609 0.0018469032 -389.57218 0 1619600 -389.57218 -389.57218 -2.7578133e-06 -2.6681189e-06 -2.7404952e-06 -2.864826e-06 -389.57218 0 1619700 -389.57218 -389.57218 1.8802308e-09 8.503501e-09 8.8279256e-10 -3.7456012e-09 -389.57218 0 1619714 -389.57218 -389.57218 -1.8482042e-09 -2.7698876e-09 -1.5594748e-09 -1.2152501e-09 -389.57218 0 Loop time of 0.419893 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 = -389.572137143 -389.572177037 -389.572177037 Force two-norm initial, final = 0.142427 5.30144e-12 Force max component initial, final = 0.101181 3.33251e-12 Final line search alpha, max atom move = 1 3.33251e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36419 | 0.36419 | 0.36419 | 0.0 | 86.73 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.17 Comm | 0.012761 | 0.012761 | 0.012761 | 0.0 | 3.04 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.12 Other | | 0.04162 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619714 -389.56864 -389.56864 66.454413 -25.942315 100.85671 124.44884 -389.56864 0 1619800 -389.56879 -389.56879 1.0101436 0.81246402 -0.14807948 2.3660461 -389.56879 0 1619900 -389.56879 -389.56879 0.00525767 0.089682204 0.0036966534 -0.077605847 -389.56879 0 1620000 -389.56879 -389.56879 -0.00034267093 0.0084048623 -0.00042268057 -0.0090101945 -389.56879 0 1620100 -389.56879 -389.56879 0.00059940515 0.00021026992 0.00019847142 0.0013894741 -389.56879 0 1620200 -389.56879 -389.56879 5.0508185e-06 -4.1490751e-06 1.7653615e-05 1.6479152e-06 -389.56879 0 1620300 -389.56879 -389.56879 2.9786975e-08 3.3316291e-07 -1.3731628e-07 -1.064857e-07 -389.56879 0 1620397 -389.56879 -389.56879 2.0848273e-09 1.9681645e-09 1.7447039e-09 2.5416134e-09 -389.56879 0 Loop time of 0.519463 on 1 procs for 683 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 = -389.568639445 -389.568792567 -389.568792567 Force two-norm initial, final = 0.198332 5.0848e-12 Force max component initial, final = 0.149706 3.05735e-12 Final line search alpha, max atom move = 1 3.05735e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44329 | 0.44329 | 0.44329 | 0.0 | 85.34 Neigh | 0.0099504 | 0.0099504 | 0.0099504 | 0.0 | 1.92 Comm | 0.016051 | 0.016051 | 0.016051 | 0.0 | 3.09 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.12 Other | | 0.04945 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620397 -389.54556 -389.54556 92.440894 0.27426016 101.24306 175.80536 -389.54556 0 1620400 -389.54565 -389.54565 224.1914 192.5885 194.8122 285.1735 -389.54565 0 1620500 -389.54601 -389.54601 -2.9285906 -2.5984288 -3.2887529 -2.89859 -389.54601 0 1620600 -389.54601 -389.54601 -0.58676466 -0.61605859 -0.2878154 -0.85641999 -389.54601 0 1620700 -389.54601 -389.54601 -0.0039665994 -0.0085495713 -0.0013333871 -0.0020168398 -389.54601 0 1620800 -389.54601 -389.54601 3.7298273e-05 2.7554117e-05 1.5817683e-05 6.8523019e-05 -389.54601 0 1620900 -389.54601 -389.54601 -6.2460202e-09 -2.6346054e-08 -2.6854642e-08 3.4462635e-08 -389.54601 0 1620975 -389.54601 -389.54601 3.2527256e-08 6.7368318e-08 7.8887536e-09 2.2324695e-08 -389.54601 0 Loop time of 0.451084 on 1 procs for 578 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.545555824 -389.546006615 -389.546006615 Force two-norm initial, final = 0.254707 8.67385e-11 Force max component initial, final = 0.211502 8.10631e-11 Final line search alpha, max atom move = 1 8.10631e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38379 | 0.38379 | 0.38379 | 0.0 | 85.08 Neigh | 0.0095708 | 0.0095708 | 0.0095708 | 0.0 | 2.12 Comm | 0.013864 | 0.013864 | 0.013864 | 0.0 | 3.07 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.12 Other | | 0.0432 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620975 -389.5079 -389.5079 61.271714 -47.095978 89.608677 141.30244 -389.5079 0 1621000 -389.50839 -389.50839 9.236273 9.1585312 15.08373 3.4665576 -389.50839 0 1621100 -389.5084 -389.5084 -0.24972804 -1.0097559 -0.074103199 0.33467502 -389.5084 0 1621200 -389.5084 -389.5084 -0.042121134 0.0058824932 -0.1226123 -0.0096335966 -389.5084 0 1621300 -389.5084 -389.5084 -0.027780948 -0.0057914292 -0.060628014 -0.016923402 -389.5084 0 1621400 -389.5084 -389.5084 0.00066357479 0.00081444114 -0.00064979248 0.0018260757 -389.5084 0 1621500 -389.5084 -389.5084 -3.4655032e-05 -3.7296335e-05 -3.0324422e-05 -3.634434e-05 -389.5084 0 1621600 -389.5084 -389.5084 8.4545881e-07 6.5248348e-07 4.3326176e-07 1.4506312e-06 -389.5084 0 1621700 -389.5084 -389.5084 -6.9425853e-09 4.467164e-10 -9.9952045e-09 -1.1279268e-08 -389.5084 0 1621800 -389.5084 -389.5084 1.9007822e-09 6.2869625e-09 -5.3879517e-09 4.8033358e-09 -389.5084 0 1621825 -389.5084 -389.5084 5.2167097e-10 -4.2226658e-10 1.5225065e-09 4.64773e-10 -389.5084 0 Loop time of 0.646118 on 1 procs for 850 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.507900647 -389.508399488 -389.508399488 Force two-norm initial, final = 0.225353 2.16586e-12 Force max component initial, final = 0.170011 1.83183e-12 Final line search alpha, max atom move = 1 1.83183e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55278 | 0.55278 | 0.55278 | 0.0 | 85.55 Neigh | 0.01224 | 0.01224 | 0.01224 | 0.0 | 1.89 Comm | 0.019641 | 0.019641 | 0.019641 | 0.0 | 3.04 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.12 Other | | 0.06054 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621825 -389.53917 -389.53917 -87.582559 -19.222248 -65.365467 -178.15996 -389.53917 0 1621900 -389.53975 -389.53975 -0.14707814 -0.32942865 -0.16509953 0.053293757 -389.53975 0 1622000 -389.53975 -389.53975 -0.019279894 -0.10885951 -0.23820189 0.28922171 -389.53975 0 1622100 -389.53975 -389.53975 -0.00049887682 0.00085323228 -0.010282588 0.007932725 -389.53975 0 1622200 -389.53975 -389.53975 -1.2177015e-05 -1.2338628e-05 -1.2348381e-05 -1.1844035e-05 -389.53975 0 1622300 -389.53975 -389.53975 4.0656126e-07 1.1399802e-06 -9.0226547e-08 1.6993015e-07 -389.53975 0 1622369 -389.53975 -389.53975 -4.9271246e-09 -1.1949038e-08 -3.5289453e-09 6.9660967e-10 -389.53975 0 Loop time of 0.436146 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.539165427 -389.539746924 -389.539746924 Force two-norm initial, final = 0.244276 1.56404e-11 Force max component initial, final = 0.21437 1.43756e-11 Final line search alpha, max atom move = 1 1.43756e-11 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36392 | 0.36392 | 0.36392 | 0.0 | 83.44 Neigh | 0.017076 | 0.017076 | 0.017076 | 0.0 | 3.92 Comm | 0.013679 | 0.013679 | 0.013679 | 0.0 | 3.14 Output | 9.7513e-05 | 9.7513e-05 | 9.7513e-05 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.13 Other | | 0.04082 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622369 -389.49609 -389.49609 30.037519 -74.052729 91.146794 73.018493 -389.49609 0 1622400 -389.49646 -389.49646 -7.2590973 0.78899366 -9.5026896 -13.063596 -389.49646 0 1622500 -389.49647 -389.49647 0.97931917 0.95442813 0.8428211 1.1407083 -389.49647 0 1622600 -389.49647 -389.49647 0.33850659 -0.065144164 0.68387011 0.39679382 -389.49647 0 1622700 -389.49647 -389.49647 0.32435783 0.36856622 0.39451607 0.20999118 -389.49647 0 1622800 -389.49647 -389.49647 -2.6502901e-05 0.0014047878 -0.0008376025 -0.00064669399 -389.49647 0 1622900 -389.49647 -389.49647 -2.2027308e-05 -2.0356533e-05 -2.6082352e-05 -1.964304e-05 -389.49647 0 1623000 -389.49647 -389.49647 2.1137952e-07 1.4351279e-07 2.2128279e-07 2.6934297e-07 -389.49647 0 1623077 -389.49647 -389.49647 -7.6599945e-10 1.6777365e-09 1.1428416e-09 -5.1185765e-09 -389.49647 0 Loop time of 0.525677 on 1 procs for 708 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.496092381 -389.496468489 -389.496468489 Force two-norm initial, final = 0.183029 7.06741e-12 Force max component initial, final = 0.109661 6.15814e-12 Final line search alpha, max atom move = 1 6.15814e-12 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45158 | 0.45158 | 0.45158 | 0.0 | 85.91 Neigh | 0.0083945 | 0.0083945 | 0.0083945 | 0.0 | 1.60 Comm | 0.015938 | 0.015938 | 0.015938 | 0.0 | 3.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.03 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.12 Other | | 0.04901 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623077 -389.45053 -389.45053 70.670753 7.586217 90.977152 113.44889 -389.45053 0 1623100 -389.45098 -389.45098 -1.3223595 -2.6040636 -3.0562972 1.6932823 -389.45098 0 1623200 -389.45099 -389.45099 0.39805798 0.98757276 -0.19690727 0.40350846 -389.45099 0 1623300 -389.45099 -389.45099 0.20761223 -0.09919252 0.15750278 0.56452642 -389.45099 0 1623400 -389.45099 -389.45099 0.1772131 0.50082144 0.45505903 -0.42424118 -389.45099 0 1623500 -389.45099 -389.45099 -0.0031394696 -0.0099688521 0.0023189017 -0.0017684583 -389.45099 0 1623600 -389.45099 -389.45099 -1.4183466e-05 -0.00011167196 7.496436e-06 6.1625122e-05 -389.45099 0 1623700 -389.45099 -389.45099 -1.7961197e-05 -1.1659392e-05 -1.8667217e-05 -2.3556983e-05 -389.45099 0 1623800 -389.45099 -389.45099 6.0366605e-09 2.8894332e-08 2.9242152e-08 -4.0026503e-08 -389.45099 0 1623862 -389.45099 -389.45099 1.8734111e-08 1.8344591e-08 1.713166e-08 2.0726083e-08 -389.45099 0 Loop time of 0.590425 on 1 procs for 785 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 = -389.450530805 -389.450993638 -389.450993638 Force two-norm initial, final = 0.193239 4.37869e-11 Force max component initial, final = 0.136498 2.49372e-11 Final line search alpha, max atom move = 1 2.49372e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50624 | 0.50624 | 0.50624 | 0.0 | 85.74 Neigh | 0.0099721 | 0.0099721 | 0.0099721 | 0.0 | 1.69 Comm | 0.017911 | 0.017911 | 0.017911 | 0.0 | 3.03 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.13 Other | | 0.0554 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623862 -389.40815 -389.40815 172.2001 181.98649 92.014924 242.59889 -389.40815 0 1623900 -389.40893 -389.40893 -1.6274268 -2.13026 -0.41202078 -2.3399998 -389.40893 0 1624000 -389.40895 -389.40895 0.43754854 -0.27288633 -0.64754369 2.2330756 -389.40895 0 1624100 -389.40895 -389.40895 2.2180576 2.5094598 2.0407483 2.1039646 -389.40895 0 1624200 -389.40895 -389.40895 0.41072148 0.17417752 0.7265328 0.33145411 -389.40895 0 1624300 -389.40895 -389.40895 0.019547548 0.014447719 0.031418126 0.012776799 -389.40895 0 1624381 -389.40895 -389.40895 -0.0011753789 -0.0016606497 -0.0010190606 -0.00084642654 -389.40895 0 Loop time of 0.402219 on 1 procs for 519 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.408153398 -389.408950629 -389.408950629 Force two-norm initial, final = 0.392009 3.4433e-06 Force max component initial, final = 0.291912 1.99832e-06 Final line search alpha, max atom move = 1 1.99832e-06 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33001 | 0.33001 | 0.33001 | 0.0 | 82.05 Neigh | 0.022647 | 0.022647 | 0.022647 | 0.0 | 5.63 Comm | 0.013031 | 0.013031 | 0.013031 | 0.0 | 3.24 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.12 Other | | 0.03596 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 56 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624381 -389.37196 -389.37196 266.026 321.2211 88.741991 388.11491 -389.37196 0 1624400 -389.37302 -389.37302 -6.481752 -6.2982952 -3.2688204 -9.8781405 -389.37302 0 1624500 -389.37325 -389.37325 -5.4233776 -3.7998493 -1.3051067 -11.165177 -389.37325 0 1624600 -389.37325 -389.37325 -0.0083285016 0.12750388 -0.05286032 -0.099629065 -389.37325 0 1624700 -389.37325 -389.37325 0.014623587 0.015736721 0.011958629 0.016175412 -389.37325 0 1624800 -389.37325 -389.37325 1.3448435e-05 9.24377e-06 1.7958224e-05 1.3143312e-05 -389.37325 0 1624866 -389.37325 -389.37325 -1.6235785e-09 1.967439e-08 -6.9866829e-08 4.5321703e-08 -389.37325 0 Loop time of 0.399171 on 1 procs for 485 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 = -389.371960015 -389.373253811 -389.373253811 Force two-norm initial, final = 0.623041 1.11636e-10 Force max component initial, final = 0.46711 8.41359e-11 Final line search alpha, max atom move = 1 8.41359e-11 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32853 | 0.32853 | 0.32853 | 0.0 | 82.30 Neigh | 0.020087 | 0.020087 | 0.020087 | 0.0 | 5.03 Comm | 0.012728 | 0.012728 | 0.012728 | 0.0 | 3.19 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.12 Other | | 0.03726 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624866 -389.34321 -389.34321 275.94359 300.66334 69.600091 457.56732 -389.34321 0 1624900 -389.34445 -389.34445 19.21605 -14.703897 -19.627218 91.979265 -389.34445 0 1625000 -389.34459 -389.34459 0.76237541 1.8689719 1.2400702 -0.82191589 -389.34459 0 1625100 -389.34461 -389.34461 -0.29924852 -0.2747166 -0.25958178 -0.36344718 -389.34461 0 1625200 -389.34461 -389.34461 -0.75748634 -0.39065366 -1.2619983 -0.61980706 -389.34461 0 1625300 -389.34461 -389.34461 0.0019104161 0.0019730945 0.0019128036 0.0018453501 -389.34461 0 1625400 -389.34461 -389.34461 1.6155045e-06 6.1977339e-05 -6.1145975e-05 4.0151501e-06 -389.34461 0 1625500 -389.34461 -389.34461 -2.8562726e-09 2.0855423e-08 -1.6118192e-08 -1.3306049e-08 -389.34461 0 1625523 -389.34461 -389.34461 1.9690635e-09 1.8805953e-09 2.6605023e-09 1.366093e-09 -389.34461 0 Loop time of 0.532036 on 1 procs for 657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343212299 -389.344613683 -389.344613683 Force two-norm initial, final = 0.669864 5.23352e-12 Force max component initial, final = 0.550886 3.2051e-12 Final line search alpha, max atom move = 1 3.2051e-12 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42592 | 0.42592 | 0.42592 | 0.0 | 80.06 Neigh | 0.041146 | 0.041146 | 0.041146 | 0.0 | 7.73 Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 3.25 Output | 0.00013661 | 0.00013661 | 0.00013661 | 0.0 | 0.03 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.11 Other | | 0.04694 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 Neighbor list builds = 100 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625523 -389.32227 -389.32227 222.12899 178.80458 35.849483 451.7329 -389.32227 0 1625600 -389.32339 -389.32339 1.5407934 11.730926 -9.8106016 2.7020555 -389.32339 0 1625700 -389.32342 -389.32342 -0.26081221 -0.31784314 -0.38697919 -0.077614312 -389.32342 0 1625800 -389.32342 -389.32342 -0.031943664 -0.066486747 -0.073489883 0.044145637 -389.32342 0 1625900 -389.32342 -389.32342 0.014306642 -0.011829079 -0.021875455 0.076624461 -389.32342 0 1626000 -389.32342 -389.32342 -6.5203241e-06 -1.3966796e-05 4.7566743e-05 -5.316092e-05 -389.32342 0 1626100 -389.32342 -389.32342 -1.0768165e-07 6.3275178e-07 -1.2504788e-06 2.9468204e-07 -389.32342 0 1626200 -389.32342 -389.32342 -8.176392e-08 -9.9642904e-08 3.1465282e-08 -1.7711414e-07 -389.32342 0 1626300 -389.32342 -389.32342 -6.034531e-09 -6.4211753e-09 -5.3289536e-09 -6.353464e-09 -389.32342 0 1626301 -389.32342 -389.32342 3.4851606e-09 4.9556259e-10 3.8416503e-09 6.1182689e-09 -389.32342 0 Loop time of 0.608875 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.322266667 -389.323419452 -389.323419452 Force two-norm initial, final = 0.590195 1.28622e-11 Force max component initial, final = 0.544053 7.36747e-12 Final line search alpha, max atom move = 1 7.36747e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50591 | 0.50591 | 0.50591 | 0.0 | 83.09 Neigh | 0.025821 | 0.025821 | 0.025821 | 0.0 | 4.24 Comm | 0.019462 | 0.019462 | 0.019462 | 0.0 | 3.20 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.03 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.12 Other | | 0.05679 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15494 ave 15494 max 15494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15494 Ave neighs/atom = 133.569 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626301 -389.30803 -389.30803 136.09633 10.501464 0.20384325 397.58367 -389.30803 0 1626400 -389.30883 -389.30883 -0.26782148 -0.17511857 -0.44528514 -0.18306073 -389.30883 0 1626500 -389.30883 -389.30883 -0.17224848 -1.1208503 0.0040051569 0.60009968 -389.30883 0 1626600 -389.30883 -389.30883 -0.070724375 -0.29591176 0.10457379 -0.020835156 -389.30883 0 1626624 -389.30883 -389.30883 -0.040139506 -0.081329648 -0.038716045 -0.00037282614 -389.30883 0 Loop time of 0.279084 on 1 procs for 323 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 = -389.308026504 -389.308830445 -389.308830445 Force two-norm initial, final = 0.48123 0.000188863 Force max component initial, final = 0.478975 9.8008e-05 Final line search alpha, max atom move = 1 9.8008e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.211 | 0.211 | 0.211 | 0.0 | 75.61 Neigh | 0.034759 | 0.034759 | 0.034759 | 0.0 | 12.45 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 3.52 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.11 Other | | 0.02315 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 80 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 : 1626624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626624 -389.29924 -389.29924 56.309172 -138.43515 -29.329277 336.69194 -389.29924 0 1626700 -389.29984 -389.29984 -3.7214631 0.96579797 -2.536429 -9.5937583 -389.29984 0 1626800 -389.29986 -389.29986 -0.22655169 -0.02879254 -0.27286273 -0.3779998 -389.29986 0 1626900 -389.29986 -389.29986 -0.53032062 -0.19026306 -0.98959474 -0.41110404 -389.29986 0 1627000 -389.29986 -389.29986 -1.0629404 -0.25997272 -0.52654875 -2.4022996 -389.29986 0 1627100 -389.29986 -389.29986 -0.0045727644 -0.0070769102 -0.0043636867 -0.0022776962 -389.29986 0 1627200 -389.29986 -389.29986 -0.00025153275 -0.00031609318 -9.4586391e-05 -0.00034391868 -389.29986 0 1627300 -389.29986 -389.29986 -1.0342702e-06 3.5167223e-06 -5.2811532e-07 -6.0914176e-06 -389.29986 0 1627400 -389.29986 -389.29986 1.8589063e-08 2.1434291e-08 1.8265383e-08 1.6067516e-08 -389.29986 0 1627460 -389.29986 -389.29986 4.8240558e-09 -2.1725066e-10 6.4470692e-09 8.2423489e-09 -389.29986 0 Loop time of 0.689961 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299238837 -389.299858857 -389.299858857 Force two-norm initial, final = 0.441975 1.33828e-11 Force max component initial, final = 0.405691 9.92748e-12 Final line search alpha, max atom move = 1 9.92748e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57085 | 0.57085 | 0.57085 | 0.0 | 82.74 Neigh | 0.030554 | 0.030554 | 0.030554 | 0.0 | 4.43 Comm | 0.022958 | 0.022958 | 0.022958 | 0.0 | 3.33 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00082159 | 0.00082159 | 0.00082159 | 0.0 | 0.12 Other | | 0.06462 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 67 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1627460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627460 -389.29601 -389.29601 14.399147 -187.79925 -41.035161 272.03185 -389.29601 0 1627500 -389.29644 -389.29644 -26.258805 -34.764179 -34.639811 -9.3724245 -389.29644 0 1627600 -389.29647 -389.29647 0.18756278 0.23033041 -0.028839284 0.36119721 -389.29647 0 1627700 -389.29647 -389.29647 0.10261025 0.12481463 -0.11926263 0.30227877 -389.29647 0 1627800 -389.29647 -389.29647 0.2101751 0.33737472 0.082096871 0.21105371 -389.29647 0 1627900 -389.29647 -389.29647 0.0011911382 0.003354944 0.00094637972 -0.00072790905 -389.29647 0 1628000 -389.29647 -389.29647 0.00018856645 -0.00053261205 0.00046879842 0.00062951299 -389.29647 0 1628100 -389.29647 -389.29647 3.8018934e-05 -5.2472769e-05 6.207895e-05 0.00010445062 -389.29647 0 1628200 -389.29647 -389.29647 6.7587452e-08 2.0695202e-07 -9.8635815e-09 5.6739213e-09 -389.29647 0 1628300 -389.29647 -389.29647 -8.342506e-09 -2.4700467e-08 -1.7610824e-09 1.4340312e-09 -389.29647 0 1628358 -389.29647 -389.29647 3.8754729e-10 -1.6860162e-09 4.0306302e-09 -1.1819722e-09 -389.29647 0 Loop time of 0.686176 on 1 procs for 898 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 = -389.296009056 -389.296473818 -389.296473818 Force two-norm initial, final = 0.403476 6.12882e-12 Force max component initial, final = 0.327808 4.85769e-12 Final line search alpha, max atom move = 1 4.85769e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57848 | 0.57848 | 0.57848 | 0.0 | 84.31 Neigh | 0.022363 | 0.022363 | 0.022363 | 0.0 | 3.26 Comm | 0.02218 | 0.02218 | 0.02218 | 0.0 | 3.23 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.11 Other | | 0.0622 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1628358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628358 -389.29967 -389.29967 -20.739947 -171.70338 -39.823329 149.30687 -389.29967 0 1628400 -389.29993 -389.29993 1.3461455 1.1693909 2.8573069 0.011738681 -389.29993 0 1628500 -389.29994 -389.29994 -0.0077499411 -0.22403912 0.58005131 -0.37926201 -389.29994 0 1628600 -389.29994 -389.29994 0.0056258264 0.01377131 0.010773731 -0.007667561 -389.29994 0 1628700 -389.29994 -389.29994 -0.0013839259 -0.0016321625 -0.001190211 -0.0013294043 -389.29994 0 1628800 -389.29994 -389.29994 1.0978172e-07 6.7471693e-07 -4.8600852e-07 1.4063674e-07 -389.29994 0 1628900 -389.29994 -389.29994 2.7398566e-08 1.5298522e-08 4.0360544e-08 2.653663e-08 -389.29994 0 1629000 -389.29994 -389.29994 1.057081e-09 1.5093355e-09 -6.1295035e-10 2.2748577e-09 -389.29994 0 1629016 -389.29994 -389.29994 2.0360585e-09 3.304859e-09 -4.6334325e-10 3.2666597e-09 -389.29994 0 Loop time of 0.511052 on 1 procs for 658 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299666493 -389.29993582 -389.29993582 Force two-norm initial, final = 0.283042 7.27022e-12 Force max component initial, final = 0.206918 3.98365e-12 Final line search alpha, max atom move = 1 3.98365e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43795 | 0.43795 | 0.43795 | 0.0 | 85.70 Neigh | 0.0078864 | 0.0078864 | 0.0078864 | 0.0 | 1.54 Comm | 0.016145 | 0.016145 | 0.016145 | 0.0 | 3.16 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.03 Modify | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.12 Other | | 0.04832 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629016 -389.31032 -389.31032 -50.847209 -134.11625 -39.383866 20.958494 -389.31032 0 1629100 -389.31064 -389.31064 0.34480893 0.26506856 -0.17280484 0.94216307 -389.31064 0 1629200 -389.31064 -389.31064 1.1109673 0.94108763 1.1700649 1.2217493 -389.31064 0 1629300 -389.31064 -389.31064 0.22942507 0.010890573 -0.051253043 0.72863767 -389.31064 0 1629400 -389.31064 -389.31064 0.0681499 0.038857494 0.10498127 0.06061094 -389.31064 0 1629500 -389.31064 -389.31064 -2.7281663e-05 -0.00013611238 0.00032282207 -0.00026855468 -389.31064 0 1629600 -389.31064 -389.31064 -6.6690727e-06 -0.00010446758 -0.00048691533 0.00057137569 -389.31064 0 1629700 -389.31064 -389.31064 -9.7249011e-07 -2.3348967e-07 -1.4435291e-06 -1.2404515e-06 -389.31064 0 1629800 -389.31064 -389.31064 -2.488475e-07 -2.213246e-07 -2.368507e-07 -2.883672e-07 -389.31064 0 1629846 -389.31064 -389.31064 5.9485553e-10 1.0488703e-08 8.7200877e-09 -1.7424224e-08 -389.31064 0 Loop time of 0.629233 on 1 procs for 830 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.310316674 -389.310644069 -389.310644069 Force two-norm initial, final = 0.182204 2.86887e-11 Force max component initial, final = 0.161619 2.09941e-11 Final line search alpha, max atom move = 1 2.09941e-11 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54036 | 0.54036 | 0.54036 | 0.0 | 85.88 Neigh | 0.0088141 | 0.0088141 | 0.0088141 | 0.0 | 1.40 Comm | 0.020106 | 0.020106 | 0.020106 | 0.0 | 3.20 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.12 Other | | 0.05907 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629846 -389.32642 -389.32642 -69.397845 -113.37636 -39.360666 -55.456503 -389.32642 0 1629900 -389.32679 -389.32679 -6.940118 0.51606611 -1.6495302 -19.68689 -389.32679 0 1630000 -389.32681 -389.32681 -0.25217744 -0.4272958 -0.39369144 0.064454916 -389.32681 0 1630100 -389.32681 -389.32681 -1.1086968 -0.98544853 -0.72636131 -1.6142806 -389.32681 0 1630200 -389.32681 -389.32681 -0.16830548 -0.16622554 -0.15765015 -0.18104076 -389.32681 0 1630300 -389.32681 -389.32681 0.0010166637 0.0018836372 0.0013365216 -0.00017016783 -389.32681 0 1630400 -389.32681 -389.32681 0.0011233507 0.00183874 0.0033295301 -0.001798218 -389.32681 0 1630420 -389.32681 -389.32681 0.00010648191 -8.9234456e-05 -0.00051814155 0.00092682175 -389.32681 0 Loop time of 0.480788 on 1 procs for 574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32642207 -389.326807303 -389.326807303 Force two-norm initial, final = 0.171428 1.31297e-06 Force max component initial, final = 0.136612 1.1167e-06 Final line search alpha, max atom move = 1 1.1167e-06 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38159 | 0.38159 | 0.38159 | 0.0 | 79.37 Neigh | 0.0399 | 0.0399 | 0.0399 | 0.0 | 8.30 Comm | 0.016465 | 0.016465 | 0.016465 | 0.0 | 3.42 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.11 Other | | 0.04221 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 1630420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630420 -389.34297 -389.34297 -80.264134 -108.82714 -36.562319 -95.402949 -389.34297 0 1630500 -389.34333 -389.34333 14.926963 23.282111 23.122141 -1.6233618 -389.34333 0 1630600 -389.34334 -389.34334 -1.9055545 -2.3898346 -2.3421326 -0.98469621 -389.34334 0 1630700 -389.34335 -389.34335 0.17150812 -0.011284166 0.029905778 0.49590276 -389.34335 0 1630800 -389.34335 -389.34335 -0.32868827 -0.69190982 -0.037140205 -0.2570148 -389.34335 0 1630900 -389.34335 -389.34335 8.4106305e-06 1.9378507e-05 -0.00013263593 0.00013848932 -389.34335 0 1631000 -389.34335 -389.34335 2.1940337e-06 6.4872719e-06 -1.2541504e-06 1.3489796e-06 -389.34335 0 1631100 -389.34335 -389.34335 -1.7237904e-08 1.243482e-08 -6.3476503e-08 -6.7202782e-10 -389.34335 0 1631193 -389.34335 -389.34335 2.0048702e-09 1.095872e-09 5.2975227e-09 -3.7878413e-10 -389.34335 0 Loop time of 0.638223 on 1 procs for 773 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342973222 -389.343345409 -389.343345409 Force two-norm initial, final = 0.188378 1.99344e-11 Force max component initial, final = 0.131111 6.38081e-12 Final line search alpha, max atom move = 1 6.38081e-12 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50231 | 0.50231 | 0.50231 | 0.0 | 78.70 Neigh | 0.057439 | 0.057439 | 0.057439 | 0.0 | 9.00 Comm | 0.021942 | 0.021942 | 0.021942 | 0.0 | 3.44 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.11 Other | | 0.05571 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 148 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 : 1631193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631193 -389.35362 -389.35362 -38.100733 -31.227298 -26.514829 -56.560071 -389.35362 0 1631200 -389.35368 -389.35368 -5.7902322 24.506366 12.217395 -54.094458 -389.35368 0 1631300 -389.35372 -389.35372 1.1220055 1.7158097 0.77000481 0.8802019 -389.35372 0 1631400 -389.35372 -389.35372 1.0735942 1.460531 1.1700531 0.59019865 -389.35372 0 1631500 -389.35372 -389.35372 0.8161829 1.329502 0.66620425 0.45284245 -389.35372 0 1631600 -389.35372 -389.35372 0.45988297 0.052483005 0.78032176 0.54684414 -389.35372 0 1631688 -389.35372 -389.35372 0.023294831 0.0024367173 0.022325151 0.045122625 -389.35372 0 Loop time of 0.370273 on 1 procs for 495 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353616684 -389.353716825 -389.353716825 Force two-norm initial, final = 0.0886171 6.41763e-05 Force max component initial, final = 0.0681303 5.43538e-05 Final line search alpha, max atom move = 1 5.43538e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31261 | 0.31261 | 0.31261 | 0.0 | 84.43 Neigh | 0.011003 | 0.011003 | 0.011003 | 0.0 | 2.97 Comm | 0.011466 | 0.011466 | 0.011466 | 0.0 | 3.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.12 Other | | 0.03467 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631688 -389.3536 -389.3536 15.632382 61.007172 -23.883114 9.7730877 -389.3536 0 1631700 -389.35361 -389.35361 0.13352388 0.17095443 0.048600364 0.18101684 -389.35361 0 1631800 -389.35361 -389.35361 0.0022558105 0.21259047 -0.080467598 -0.12535544 -389.35361 0 1631900 -389.35361 -389.35361 0.11616067 0.18933972 -0.038271526 0.19741382 -389.35361 0 1632000 -389.35361 -389.35361 0.12300818 0.18314427 0.18396283 0.0019174341 -389.35361 0 1632064 -389.35361 -389.35361 0.0025595239 0.007885793 -0.00023109105 2.3869652e-05 -389.35361 0 Loop time of 0.306629 on 1 procs for 376 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353603226 -389.353612338 -389.353612338 Force two-norm initial, final = 0.0801057 1.72011e-05 Force max component initial, final = 0.073481 9.49765e-06 Final line search alpha, max atom move = 1 9.49765e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26687 | 0.26687 | 0.26687 | 0.0 | 87.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0091095 | 0.0091095 | 0.0091095 | 0.0 | 2.97 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.13 Other | | 0.03019 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632064 -389.34056 -389.34056 65.501688 135.43863 -16.435254 77.501684 -389.34056 0 1632100 -389.34079 -389.34079 -1.9289571 -16.968898 10.326736 0.85529042 -389.34079 0 1632200 -389.3408 -389.3408 -2.4675999 -0.34764831 -3.2755747 -3.7795766 -389.3408 0 1632300 -389.34081 -389.34081 -0.62309298 -1.133397 -0.070292265 -0.66558966 -389.34081 0 1632400 -389.34081 -389.34081 -0.2064317 -0.26372403 0.071784244 -0.42735532 -389.34081 0 1632500 -389.34081 -389.34081 -0.67489146 -0.71499562 -0.78259646 -0.5270823 -389.34081 0 1632600 -389.34081 -389.34081 -0.1380421 -0.14192211 -0.13034484 -0.14185935 -389.34081 0 1632684 -389.34081 -389.34081 -0.01708724 -0.025988052 -0.023516514 -0.0017571526 -389.34081 0 Loop time of 0.483631 on 1 procs for 620 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340560279 -389.340807603 -389.340807603 Force two-norm initial, final = 0.194202 6.67546e-05 Force max component initial, final = 0.163135 3.13031e-05 Final line search alpha, max atom move = 1 3.13031e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41363 | 0.41363 | 0.41363 | 0.0 | 85.53 Neigh | 0.0092437 | 0.0092437 | 0.0092437 | 0.0 | 1.91 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 3.02 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.12 Other | | 0.04545 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 20 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1632684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632684 -389.3134 -389.3134 95.294042 168.66083 -5.8862824 123.10758 -389.3134 0 1632700 -389.31405 -389.31405 1.0827974 -2.6050319 3.6577302 2.1956938 -389.31405 0 1632800 -389.31412 -389.31412 0.26375514 0.14966151 0.22260752 0.41899639 -389.31412 0 1632900 -389.31412 -389.31412 1.5937121 0.79460713 3.188036 0.79849327 -389.31412 0 1633000 -389.31412 -389.31412 0.32979225 0.23590253 0.09778961 0.6556846 -389.31412 0 1633100 -389.31412 -389.31412 -0.0016813012 -0.0042788987 -0.0030937567 0.0023287519 -389.31412 0 1633200 -389.31412 -389.31412 -5.8555202e-06 -3.4279351e-05 -2.5146823e-05 4.1859614e-05 -389.31412 0 1633300 -389.31412 -389.31412 1.5571688e-06 8.9240771e-07 1.5533235e-06 2.2257752e-06 -389.31412 0 1633400 -389.31412 -389.31412 -1.5302671e-07 -1.4572742e-07 -1.4597019e-07 -1.6738253e-07 -389.31412 0 1633500 -389.31412 -389.31412 2.7161799e-09 9.4925297e-09 -9.5606433e-09 8.2166533e-09 -389.31412 0 1633600 -389.31412 -389.31412 1.2599086e-09 2.6751428e-09 3.2281721e-09 -2.1235892e-09 -389.31412 0 1633693 -389.31412 -389.31412 -4.7155974e-10 9.0224337e-10 -8.8376536e-10 -1.4331572e-09 -389.31412 0 Loop time of 0.738206 on 1 procs for 1009 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 = -389.313399911 -389.314123373 -389.314123373 Force two-norm initial, final = 0.264457 3.24031e-12 Force max component initial, final = 0.203179 1.7265e-12 Final line search alpha, max atom move = 1 1.7265e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63475 | 0.63475 | 0.63475 | 0.0 | 85.98 Neigh | 0.012903 | 0.012903 | 0.012903 | 0.0 | 1.75 Comm | 0.022249 | 0.022249 | 0.022249 | 0.0 | 3.01 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.11 Other | | 0.06731 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1633693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633693 -389.27068 -389.27068 124.96999 176.4421 16.314279 182.15358 -389.27068 0 1633700 -389.27193 -389.27193 -2.6912612 -68.112737 43.458672 16.580281 -389.27193 0 1633800 -389.27232 -389.27232 0.42642206 -1.0355095 2.9112772 -0.59650149 -389.27232 0 1633900 -389.27232 -389.27232 0.34555154 0.015590956 0.9113435 0.10972016 -389.27232 0 1634000 -389.27232 -389.27232 0.11531456 -0.0011521266 0.14756333 0.19953249 -389.27232 0 1634100 -389.27232 -389.27232 -0.012053868 0.1368815 -0.06221558 -0.11082753 -389.27232 0 1634200 -389.27232 -389.27232 -0.0001929993 -0.00025556213 -0.00023031778 -9.3117983e-05 -389.27232 0 1634300 -389.27232 -389.27232 -9.1845804e-08 9.8782096e-06 -4.7414017e-06 -5.4123454e-06 -389.27232 0 1634363 -389.27232 -389.27232 -2.2793349e-06 -2.1583258e-06 -2.4585393e-06 -2.2211396e-06 -389.27232 0 Loop time of 0.533868 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.27068129 -389.272323554 -389.272323554 Force two-norm initial, final = 0.333833 4.80711e-09 Force max component initial, final = 0.219478 2.96312e-09 Final line search alpha, max atom move = 1 2.96312e-09 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44896 | 0.44896 | 0.44896 | 0.0 | 84.10 Neigh | 0.018941 | 0.018941 | 0.018941 | 0.0 | 3.55 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 3.09 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.02 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.11 Other | | 0.04874 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634363 -389.21215 -389.21215 127.21993 129.29607 42.866179 209.49754 -389.21215 0 1634400 -389.21473 -389.21473 9.3615298 11.336243 8.7793979 7.9689483 -389.21473 0 1634500 -389.21479 -389.21479 0.023374955 -0.020488527 -0.038097436 0.12871083 -389.21479 0 1634600 -389.2148 -389.2148 0.020524448 0.024701059 -0.0085237549 0.04539604 -389.2148 0 1634700 -389.2148 -389.2148 0.00013869814 0.00054193021 -0.0018285146 0.0017026788 -389.2148 0 1634785 -389.2148 -389.2148 -4.9923086e-08 1.2482469e-05 -4.3367104e-06 -8.2955276e-06 -389.2148 0 Loop time of 0.356315 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.212148904 -389.21479507 -389.21479507 Force two-norm initial, final = 0.351563 1.88927e-08 Force max component initial, final = 0.252487 1.5048e-08 Final line search alpha, max atom move = 1 1.5048e-08 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2861 | 0.2861 | 0.2861 | 0.0 | 80.29 Neigh | 0.026756 | 0.026756 | 0.026756 | 0.0 | 7.51 Comm | 0.011494 | 0.011494 | 0.011494 | 0.0 | 3.23 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.03 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.12 Other | | 0.03143 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 66 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 : 1634785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634785 -389.1381 -389.1381 92.769358 31.600907 52.647288 194.05988 -389.1381 0 1634800 -389.14111 -389.14111 -57.339291 -108.07656 -45.413159 -18.528158 -389.14111 0 1634900 -389.14122 -389.14122 0.18645304 -0.27901468 0.16502433 0.67334948 -389.14122 0 1635000 -389.14122 -389.14122 0.63780308 0.80467708 1.161829 -0.053096782 -389.14122 0 1635100 -389.14122 -389.14122 0.11343066 0.080438835 0.056367875 0.20348526 -389.14122 0 1635200 -389.14122 -389.14122 0.0013933483 0.035514967 -0.03098112 -0.00035380174 -389.14122 0 1635300 -389.14122 -389.14122 0.018126306 0.019722808 0.02111077 0.013545338 -389.14122 0 1635400 -389.14122 -389.14122 -0.0020550004 0.001689537 -0.0068820726 -0.00097246565 -389.14122 0 1635500 -389.14122 -389.14122 -1.1830376e-05 -1.3957988e-05 -4.4793897e-06 -1.705375e-05 -389.14122 0 1635600 -389.14122 -389.14122 -4.2203436e-09 2.985154e-07 -1.8851423e-07 -1.226622e-07 -389.14122 0 1635698 -389.14122 -389.14122 -3.2317793e-09 -4.6942396e-09 -1.8088456e-09 -3.1922526e-09 -389.14122 0 Loop time of 0.738806 on 1 procs for 913 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 = -389.138096524 -389.141223595 -389.141223595 Force two-norm initial, final = 0.320588 9.89341e-12 Force max component initial, final = 0.233935 5.66065e-12 Final line search alpha, max atom move = 1 5.66065e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61819 | 0.61819 | 0.61819 | 0.0 | 83.67 Neigh | 0.028739 | 0.028739 | 0.028739 | 0.0 | 3.89 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 3.08 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.12 Other | | 0.06806 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 69 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 : 1635698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635698 -389.05018 -389.05018 94.465722 -36.269076 66.961275 252.70497 -389.05018 0 1635700 -389.05037 -389.05037 26.907332 168.44776 63.835004 -151.56077 -389.05037 0 1635800 -389.05413 -389.05413 1.2072331 -0.1661648 1.6714213 2.1164429 -389.05413 0 1635900 -389.05413 -389.05413 1.237705 1.3726995 2.6923681 -0.35195252 -389.05413 0 1636000 -389.05413 -389.05413 0.7128982 1.3604346 0.50227172 0.27598828 -389.05413 0 1636100 -389.05413 -389.05413 0.34727151 0.44278563 0.25891143 0.34011747 -389.05413 0 1636200 -389.05413 -389.05413 -0.029408941 -0.050023849 -0.035446437 -0.0027565356 -389.05413 0 1636300 -389.05413 -389.05413 -0.0038758141 -0.0025743819 -0.0036882381 -0.0053648222 -389.05413 0 1636400 -389.05413 -389.05413 0.00025597341 0.00038325544 0.00012152709 0.00026313771 -389.05413 0 1636500 -389.05413 -389.05413 1.5330812e-07 -9.4530829e-08 3.0907195e-07 2.4538324e-07 -389.05413 0 1636600 -389.05413 -389.05413 -7.0883917e-10 -2.085495e-09 -5.463914e-11 1.3616631e-11 -389.05413 0 1636656 -389.05413 -389.05413 4.5151621e-09 1.9418011e-10 5.1863683e-09 8.1649379e-09 -389.05413 0 Loop time of 0.73599 on 1 procs for 958 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 = -389.050177277 -389.054128465 -389.054128465 Force two-norm initial, final = 0.39195 1.17519e-11 Force max component initial, final = 0.304684 9.84403e-12 Final line search alpha, max atom move = 1 9.84403e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62111 | 0.62111 | 0.62111 | 0.0 | 84.39 Neigh | 0.024724 | 0.024724 | 0.024724 | 0.0 | 3.36 Comm | 0.02251 | 0.02251 | 0.02251 | 0.0 | 3.06 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.03 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.11 Other | | 0.06664 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636656 -388.95543 -388.95543 141.41838 -18.026003 74.762436 367.51871 -388.95543 0 1636700 -388.96016 -388.96016 -4.0389787 52.729793 -34.806392 -30.040337 -388.96016 0 1636800 -388.96023 -388.96023 -1.6686379 -5.3179182 0.58606702 -0.27406257 -388.96023 0 1636900 -388.96024 -388.96024 -0.11304862 0.38076191 -0.081834554 -0.63807322 -388.96024 0 1637000 -388.96024 -388.96024 0.42743186 0.26672358 0.38140529 0.6341667 -388.96024 0 1637100 -388.96024 -388.96024 -0.0016644263 -0.024694538 0.004629434 0.015071826 -388.96024 0 1637200 -388.96024 -388.96024 -2.6538059e-06 -3.3877255e-05 1.0046458e-05 1.5869379e-05 -388.96024 0 1637300 -388.96024 -388.96024 -8.5381889e-08 3.3953244e-07 -9.0862709e-07 3.1294899e-07 -388.96024 0 1637400 -388.96024 -388.96024 8.0776739e-09 3.3854099e-08 -2.248334e-08 1.2862262e-08 -388.96024 0 1637500 -388.96024 -388.96024 -6.089263e-09 -8.654097e-09 1.7058405e-09 -1.1319533e-08 -388.96024 0 1637539 -388.96024 -388.96024 1.7482097e-09 3.8205672e-09 -7.2142257e-11 1.4962041e-09 -388.96024 0 Loop time of 0.674406 on 1 procs for 883 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 = -388.95542787 -388.960235534 -388.960235534 Force two-norm initial, final = 0.513197 1.00492e-11 Force max component initial, final = 0.443207 4.60998e-12 Final line search alpha, max atom move = 1 4.60998e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56968 | 0.56968 | 0.56968 | 0.0 | 84.47 Neigh | 0.020528 | 0.020528 | 0.020528 | 0.0 | 3.04 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 3.15 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.03 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.11 Other | | 0.06206 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637539 -388.8618 -388.8618 182.79806 17.4591 69.24632 461.68876 -388.8618 0 1637600 -388.8671 -388.8671 -0.84644015 -5.5494224 2.3878281 0.62227381 -388.8671 0 1637700 -388.86716 -388.86716 -1.0631201 -0.63942791 -1.3531422 -1.1967902 -388.86716 0 1637800 -388.86717 -388.86717 -0.60068016 -0.069169738 -1.4126335 -0.32023728 -388.86717 0 1637900 -388.86717 -388.86717 -0.28778718 -0.42995125 -0.21872145 -0.21468884 -388.86717 0 1638000 -388.86717 -388.86717 -0.021242948 0.092954389 -0.10179303 -0.0548902 -388.86717 0 1638100 -388.86717 -388.86717 -0.0008286768 -0.0022592778 0.0033385026 -0.0035652553 -388.86717 0 1638200 -388.86717 -388.86717 -0.00035947594 -0.00040752485 -0.00030735908 -0.00036354389 -388.86717 0 1638300 -388.86717 -388.86717 6.4843154e-06 7.1418596e-06 5.9877944e-06 6.3232921e-06 -388.86717 0 1638391 -388.86717 -388.86717 2.3596711e-09 2.7929067e-08 -2.51486e-08 4.2985469e-09 -388.86717 0 Loop time of 0.730013 on 1 procs for 852 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.861795007 -388.867168914 -388.867168914 Force two-norm initial, final = 0.611895 4.88282e-11 Force max component initial, final = 0.556951 3.37128e-11 Final line search alpha, max atom move = 1 3.37128e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60526 | 0.60526 | 0.60526 | 0.0 | 82.91 Neigh | 0.03282 | 0.03282 | 0.03282 | 0.0 | 4.50 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 3.14 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.12 Other | | 0.06803 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15446 ave 15446 max 15446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15446 Ave neighs/atom = 133.155 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 : 1638391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638391 -388.77584 -388.77584 192.68491 30.053364 58.038017 489.96335 -388.77584 0 1638400 -388.78015 -388.78015 7.947149 16.098822 8.192857 -0.45023229 -388.78015 0 1638500 -388.78143 -388.78143 7.971427 18.767496 10.83925 -5.6924658 -388.78143 0 1638600 -388.78144 -388.78144 1.311949 0.99338596 -0.73183586 3.6742969 -388.78144 0 1638700 -388.78144 -388.78144 1.1613848 0.67086133 0.89615626 1.9171367 -388.78144 0 1638800 -388.78144 -388.78144 -0.018160858 -0.11182219 -0.0069793891 0.064319002 -388.78144 0 1638900 -388.78144 -388.78144 0.031753822 -0.020608709 0.24131205 -0.12544188 -388.78144 0 1639000 -388.78144 -388.78144 0.0015801239 0.0026895682 0.0054365828 -0.0033857793 -388.78144 0 1639031 -388.78144 -388.78144 -0.078541325 -0.096924588 -0.064703227 -0.073996159 -388.78144 0 Loop time of 0.562878 on 1 procs for 640 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 = -388.775840033 -388.781442788 -388.781442788 Force two-norm initial, final = 0.638317 0.000167596 Force max component initial, final = 0.59132 0.000117051 Final line search alpha, max atom move = 1 0.000117051 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43807 | 0.43807 | 0.43807 | 0.0 | 77.83 Neigh | 0.056617 | 0.056617 | 0.056617 | 0.0 | 10.06 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 3.33 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.11 Other | | 0.04873 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 136 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 : 1639031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639031 -388.7023 -388.7023 192.62944 56.877668 48.181014 472.82963 -388.7023 0 1639100 -388.70789 -388.70789 10.560744 2.7529832 5.3386557 23.590594 -388.70789 0 1639200 -388.70812 -388.70812 2.4088511 2.0444996 2.2131297 2.9689239 -388.70812 0 1639300 -388.70812 -388.70812 0.31059517 -2.6220997 -1.3140236 4.8679088 -388.70812 0 1639400 -388.70812 -388.70812 0.10144666 -0.81933459 0.4352349 0.68843966 -388.70812 0 1639500 -388.70812 -388.70812 0.0042071303 0.00014320296 0.0092791197 0.0031990684 -388.70812 0 1639600 -388.70812 -388.70812 0.00018212634 0.0008986089 -0.00065142431 0.00029919443 -388.70812 0 1639700 -388.70812 -388.70812 0.00029352406 -7.5254585e-05 -0.00043771516 0.0013935419 -388.70812 0 1639800 -388.70812 -388.70812 -1.6243346e-08 1.5736616e-06 -2.198455e-06 5.7606338e-07 -388.70812 0 1639900 -388.70812 -388.70812 -9.5494376e-09 -1.0042397e-08 -1.358047e-08 -5.0254466e-09 -388.70812 0 1639976 -388.70812 -388.70812 6.0204623e-10 -1.3481436e-09 1.3189767e-09 1.8353055e-09 -388.70812 0 Loop time of 0.835088 on 1 procs for 945 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 = -388.702295858 -388.708124424 -388.708124424 Force two-norm initial, final = 0.616001 4.94234e-12 Force max component initial, final = 0.570938 2.21596e-12 Final line search alpha, max atom move = 1 2.21596e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62927 | 0.62927 | 0.62927 | 0.0 | 75.35 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 12.78 Comm | 0.02852 | 0.02852 | 0.02852 | 0.0 | 3.42 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.11 Other | | 0.06952 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 240 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 : 1639976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639976 -388.64662 -388.64662 247.83233 178.03873 67.221152 498.23711 -388.64662 0 1640000 -388.65316 -388.65316 -7.4218475 -16.577784 -1.1993376 -4.4884206 -388.65316 0 1640100 -388.65435 -388.65435 -1.643171 -2.6721692 -1.8543786 -0.40296509 -388.65435 0 1640200 -388.65437 -388.65437 -2.6429518 -2.8082188 -2.5750038 -2.5456328 -388.65437 0 1640300 -388.65437 -388.65437 0.00051024403 0.0060833364 -0.0014388079 -0.0031137964 -388.65437 0 1640400 -388.65437 -388.65437 -8.8471954e-06 0.00099030551 -0.00080519396 -0.00021165314 -388.65437 0 1640500 -388.65437 -388.65437 -1.2235822e-08 -1.117786e-06 1.377575e-06 -2.9649646e-07 -388.65437 0 1640600 -388.65437 -388.65437 3.0273555e-10 -5.1886096e-09 1.2906461e-09 4.8061702e-09 -388.65437 0 1640651 -388.65437 -388.65437 -1.203454e-09 -1.4775797e-09 -1.0559435e-09 -1.0768389e-09 -388.65437 0 Loop time of 0.541657 on 1 procs for 675 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.646615675 -388.654371801 -388.654371801 Force two-norm initial, final = 0.677466 4.18675e-12 Force max component initial, final = 0.601996 1.78689e-12 Final line search alpha, max atom move = 1 1.78689e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43991 | 0.43991 | 0.43991 | 0.0 | 81.21 Neigh | 0.03521 | 0.03521 | 0.03521 | 0.0 | 6.50 Comm | 0.017309 | 0.017309 | 0.017309 | 0.0 | 3.20 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.04854 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640651 -388.61649 -388.61649 269.80961 289.14431 84.821203 435.46333 -388.61649 0 1640700 -388.62398 -388.62398 5.6742783 -12.058985 1.6115722 27.470248 -388.62398 0 1640800 -388.62453 -388.62453 1.3354191 1.3025116 1.2314234 1.4723223 -388.62453 0 1640900 -388.62453 -388.62453 -0.95501028 -0.53090974 -0.74072843 -1.5933927 -388.62453 0 1641000 -388.62453 -388.62453 -0.54278006 0.45263782 -0.51292438 -1.5680536 -388.62453 0 1641100 -388.62454 -388.62454 -0.0019869151 0.017924063 0.058993881 -0.082878688 -388.62454 0 1641200 -388.62454 -388.62454 -2.2745122e-05 -0.00015162665 -0.00021109672 0.000294488 -388.62454 0 1641300 -388.62454 -388.62454 -1.3147666e-05 -9.4470627e-06 -9.2376384e-06 -2.0758298e-05 -388.62454 0 1641301 -388.62454 -388.62454 5.1043241e-05 5.6175468e-05 5.8874314e-05 3.8079941e-05 -388.62454 0 Loop time of 0.564053 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.616485873 -388.624535066 -388.624535066 Force two-norm initial, final = 0.66428 1.20616e-07 Force max component initial, final = 0.526662 7.13009e-08 Final line search alpha, max atom move = 1 7.13009e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44521 | 0.44521 | 0.44521 | 0.0 | 78.93 Neigh | 0.049515 | 0.049515 | 0.049515 | 0.0 | 8.78 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 3.28 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.05007 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 109 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 : 1641301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641301 -388.60859 -388.60859 247.11067 335.95452 81.806437 323.57105 -388.60859 0 1641400 -388.61256 -388.61256 -20.952722 -1.7222618 -4.1010877 -57.034816 -388.61256 0 1641500 -388.6128 -388.6128 -3.0891864 8.5174541 1.8895967 -19.67461 -388.6128 0 1641600 -388.61282 -388.61282 2.6261311 -0.41292443 1.3183483 6.9729695 -388.61282 0 1641700 -388.61283 -388.61283 0.33001385 0.44119655 1.0468962 -0.49805116 -388.61283 0 1641800 -388.61283 -388.61283 0.20515696 0.78721833 0.14590934 -0.31765677 -388.61283 0 1641900 -388.61283 -388.61283 -0.25499227 -0.30429458 -0.43983544 -0.020846805 -388.61283 0 1642000 -388.61283 -388.61283 -0.014750953 0.34322664 -0.063372413 -0.32410709 -388.61283 0 1642100 -388.61283 -388.61283 -0.0035120776 0.023556697 -0.009068687 -0.025024242 -388.61283 0 1642200 -388.61283 -388.61283 -0.017361644 -0.098209188 -0.011745309 0.057869565 -388.61283 0 1642300 -388.61283 -388.61283 0.027783047 0.030914646 0.030405233 0.022029261 -388.61283 0 1642400 -388.61283 -388.61283 0.0003905146 0.00012867365 -9.9374965e-05 0.0011422451 -388.61283 0 1642500 -388.61283 -388.61283 4.54975e-05 3.7256419e-05 0.00014578227 -4.6546189e-05 -388.61283 0 1642529 -388.61283 -388.61283 -1.6362746e-05 -3.5788862e-05 -1.4693571e-05 1.3941957e-06 -388.61283 0 Loop time of 1.09676 on 1 procs for 1228 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 = -388.608586842 -388.612826351 -388.612826351 Force two-norm initial, final = 0.586727 4.82958e-08 Force max component initial, final = 0.406794 4.33641e-08 Final line search alpha, max atom move = 1 4.33641e-08 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82842 | 0.82842 | 0.82842 | 0.0 | 75.53 Neigh | 0.13686 | 0.13686 | 0.13686 | 0.0 | 12.48 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 3.43 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.001153 | 0.001153 | 0.001153 | 0.0 | 0.11 Other | | 0.09247 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 Neighbor list builds = 326 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1642529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642529 -388.60774 -388.60774 178.63945 283.92793 53.096506 198.8939 -388.60774 0 1642600 -388.60926 -388.60926 -1.1115462 -1.216707 -0.95307285 -1.1648588 -388.60926 0 1642700 -388.60929 -388.60929 -0.11432134 -3.5461273 2.4047136 0.79844972 -388.60929 0 1642800 -388.60929 -388.60929 -0.010354015 -0.099794474 -0.4797574 0.54848983 -388.60929 0 1642900 -388.60929 -388.60929 -0.0042555808 0.066799999 -0.0097500108 -0.069816731 -388.60929 0 1643000 -388.60929 -388.60929 -2.0971862e-05 -5.4550849e-07 -7.0219385e-05 7.8493088e-06 -388.60929 0 1643001 -388.60929 -388.60929 0.0049952378 0.0049446663 0.0076441561 0.0023968912 -388.60929 0 Loop time of 0.397222 on 1 procs for 472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607739485 -388.609292394 -388.609292394 Force two-norm initial, final = 0.431097 1.14441e-05 Force max component initial, final = 0.344113 9.27143e-06 Final line search alpha, max atom move = 1 9.27143e-06 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31769 | 0.31769 | 0.31769 | 0.0 | 79.98 Neigh | 0.030727 | 0.030727 | 0.030727 | 0.0 | 7.74 Comm | 0.012955 | 0.012955 | 0.012955 | 0.0 | 3.26 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.11 Other | | 0.03533 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643001 -388.60829 -388.60829 85.838786 152.96876 18.932465 85.615129 -388.60829 0 1643100 -388.60857 -388.60857 0.051467108 0.049878369 0.13642321 -0.031900255 -388.60857 0 1643200 -388.60857 -388.60857 -0.19976837 0.031662231 -0.50819595 -0.12277138 -388.60857 0 1643300 -388.60857 -388.60857 0.019535884 -0.0164835 0.20614358 -0.13105242 -388.60857 0 1643400 -388.60857 -388.60857 -0.040138391 0.025167132 -0.098471131 -0.047111174 -388.60857 0 1643500 -388.60857 -388.60857 -0.00097891489 -0.013944871 -0.0026226998 0.013630826 -388.60857 0 1643600 -388.60857 -388.60857 -0.0026252674 -0.0021978921 -0.0028629419 -0.0028149683 -388.60857 0 1643700 -388.60857 -388.60857 -1.0430572e-06 -1.1979022e-05 -7.42675e-06 1.62766e-05 -388.60857 0 1643800 -388.60857 -388.60857 -1.7090383e-08 -9.7034591e-09 -1.5466609e-08 -2.6101081e-08 -388.60857 0 1643900 -388.60857 -388.60857 7.5230593e-09 7.2058045e-09 -9.5076614e-09 2.4871035e-08 -388.60857 0 1644000 -388.60857 -388.60857 -5.8836212e-10 -1.5772693e-09 2.9716311e-09 -3.1594482e-09 -388.60857 0 1644100 -388.60857 -388.60857 -1.6409073e-09 -2.1487811e-09 -2.7176466e-09 -5.6294197e-11 -388.60857 0 1644107 -388.60857 -388.60857 1.1813778e-09 1.0374141e-09 1.0988723e-09 1.4078469e-09 -388.60857 0 Loop time of 0.866345 on 1 procs for 1106 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608288483 -388.608574784 -388.608574784 Force two-norm initial, final = 0.2159 3.04396e-12 Force max component initial, final = 0.185504 1.70737e-12 Final line search alpha, max atom move = 1 1.70737e-12 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74275 | 0.74275 | 0.74275 | 0.0 | 85.73 Neigh | 0.013801 | 0.013801 | 0.013801 | 0.0 | 1.59 Comm | 0.026371 | 0.026371 | 0.026371 | 0.0 | 3.04 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.11 Other | | 0.08223 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644107 -388.60861 -388.60861 -11.507359 -11.378456 -10.729647 -12.413973 -388.60861 0 1644200 -388.60861 -388.60861 -1.0403353 -1.2461508 -0.86364453 -1.0112104 -388.60861 0 1644300 -388.60861 -388.60861 -0.1280627 -0.034786106 0.017429228 -0.36683121 -388.60861 0 1644400 -388.60861 -388.60861 -0.035015586 0.059752527 -0.072064625 -0.09273466 -388.60861 0 1644500 -388.60861 -388.60861 -0.0046712195 -0.0055642379 -0.0043149854 -0.0041344353 -388.60861 0 1644600 -388.60861 -388.60861 -3.9451e-06 3.4910157e-05 -0.00019994582 0.00015320036 -388.60861 0 1644700 -388.60861 -388.60861 -9.6843635e-09 5.8100873e-08 -2.1169573e-07 1.2454177e-07 -388.60861 0 1644800 -388.60861 -388.60861 -6.4810783e-09 2.3834915e-08 -1.638346e-08 -2.689469e-08 -388.60861 0 1644850 -388.60861 -388.60861 7.9882427e-09 7.293111e-09 2.4083815e-08 -7.4121984e-09 -388.60861 0 Loop time of 0.531173 on 1 procs for 743 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.608607817 -388.608612491 -388.608612491 Force two-norm initial, final = 0.0244613 3.23009e-11 Force max component initial, final = 0.0150583 2.9213e-11 Final line search alpha, max atom move = 1 2.9213e-11 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46171 | 0.46171 | 0.46171 | 0.0 | 86.92 Neigh | 0.0021331 | 0.0021331 | 0.0021331 | 0.0 | 0.40 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 3.18 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.12 Other | | 0.04967 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644850 -388.60923 -388.60923 -109.06177 -173.46253 -41.201689 -112.52109 -388.60923 0 1644900 -388.60966 -388.60966 21.462578 20.634773 21.618556 22.134406 -388.60966 0 1645000 -388.60972 -388.60972 9.0781789 6.8473013 7.6231177 12.764118 -388.60972 0 1645100 -388.60973 -388.60973 0.93396569 0.86174627 1.358104 0.58204678 -388.60973 0 1645200 -388.60973 -388.60973 -0.090729706 -0.085135527 -0.15583722 -0.031216374 -388.60973 0 1645300 -388.60973 -388.60973 0.067081162 0.071603035 0.06847614 0.06116431 -388.60973 0 1645400 -388.60973 -388.60973 -0.078411452 -0.073206237 -0.071009916 -0.091018204 -388.60973 0 1645500 -388.60973 -388.60973 -0.00015892212 -0.007749264 -0.0059895142 0.013262012 -388.60973 0 1645593 -388.60973 -388.60973 -2.3904773e-07 -2.4415415e-06 3.8650084e-05 -3.6925686e-05 -388.60973 0 Loop time of 0.624655 on 1 procs for 743 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609225332 -388.609725364 -388.609725364 Force two-norm initial, final = 0.258353 1.71573e-07 Force max component initial, final = 0.210405 4.68686e-08 Final line search alpha, max atom move = 1 4.68686e-08 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48742 | 0.48742 | 0.48742 | 0.0 | 78.03 Neigh | 0.060261 | 0.060261 | 0.060261 | 0.0 | 9.65 Comm | 0.021815 | 0.021815 | 0.021815 | 0.0 | 3.49 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.11 Other | | 0.05433 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15388 ave 15388 max 15388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15388 Ave neighs/atom = 132.655 Neighbor list builds = 141 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 : 1645593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645593 -388.61277 -388.61277 -183.13026 -273.46918 -75.40772 -200.51389 -388.61277 0 1645600 -388.61366 -388.61366 -15.720949 96.575429 -15.546848 -128.19143 -388.61366 0 1645700 -388.61453 -388.61453 2.3998089 2.3476145 2.5259335 2.3258786 -388.61453 0 1645800 -388.61454 -388.61454 0.94580382 -0.4122861 2.0655351 1.1841625 -388.61454 0 1645900 -388.61454 -388.61454 1.3497319 2.1957886 0.99487483 0.8585321 -388.61454 0 1646000 -388.61454 -388.61454 -1.7034778 -2.0846886 -1.7108492 -1.3148956 -388.61454 0 1646100 -388.61454 -388.61454 -0.048066189 0.012995748 -0.088451747 -0.068742568 -388.61454 0 1646200 -388.61454 -388.61454 -0.0099193069 -0.020830517 0.0066609381 -0.015588342 -388.61454 0 1646300 -388.61454 -388.61454 -0.00013026519 0.00014560488 -0.00058271356 4.6313122e-05 -388.61454 0 1646400 -388.61454 -388.61454 -0.00041151466 -0.00041959161 -0.00040619791 -0.00040875445 -388.61454 0 1646500 -388.61454 -388.61454 -3.3265909e-06 -3.9416844e-06 -2.8688713e-06 -3.1692171e-06 -388.61454 0 1646600 -388.61454 -388.61454 2.0988774e-08 2.8485506e-08 4.2291414e-09 3.0251674e-08 -388.61454 0 1646677 -388.61454 -388.61454 1.1437886e-09 1.5868922e-09 5.640848e-10 1.2803888e-09 -388.61454 0 Loop time of 0.843095 on 1 procs for 1084 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612765404 -388.61454394 -388.61454394 Force two-norm initial, final = 0.427431 7.5693e-12 Force max component initial, final = 0.33159 1.92328e-12 Final line search alpha, max atom move = 1 1.92328e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70386 | 0.70386 | 0.70386 | 0.0 | 83.49 Neigh | 0.032273 | 0.032273 | 0.032273 | 0.0 | 3.83 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 3.29 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.03 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.11 Other | | 0.07809 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646677 -388.62403 -388.62403 -210.93139 -271.04866 -107.68613 -254.05938 -388.62403 0 1646700 -388.6268 -388.6268 63.836477 -85.708646 204.29296 72.925118 -388.6268 0 1646800 -388.62768 -388.62768 10.27313 9.6881291 9.0268932 12.104366 -388.62768 0 1646900 -388.62772 -388.62772 -2.8188304 -6.0472086 -4.6966125 2.2873298 -388.62772 0 1647000 -388.62772 -388.62772 0.6037953 0.76311021 0.3004282 0.74784749 -388.62772 0 1647100 -388.62772 -388.62772 1.8795618e-06 -6.1605568e-06 1.5776482e-05 -3.9772394e-06 -388.62772 0 1647200 -388.62772 -388.62772 1.0730451e-06 1.8166181e-06 1.3437924e-07 1.2681378e-06 -388.62772 0 1647300 -388.62772 -388.62772 -5.4704792e-10 -7.5419004e-09 3.6983089e-09 2.2024477e-09 -388.62772 0 1647329 -388.62772 -388.62772 8.344159e-09 1.0003931e-08 5.8832699e-09 9.1452766e-09 -388.62772 0 Loop time of 0.54499 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.624032244 -388.627720178 -388.627720178 Force two-norm initial, final = 0.481538 2.27554e-11 Force max component initial, final = 0.32844 1.21133e-11 Final line search alpha, max atom move = 1 1.21133e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43231 | 0.43231 | 0.43231 | 0.0 | 79.32 Neigh | 0.044473 | 0.044473 | 0.044473 | 0.0 | 8.16 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 3.50 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.12 Other | | 0.04835 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 112 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647329 -388.65035 -388.65035 -225.15279 -213.62535 -125.90056 -335.93246 -388.65035 0 1647400 -388.65766 -388.65766 66.04942 88.140191 61.915521 48.092546 -388.65766 0 1647500 -388.65784 -388.65784 5.0590658 3.6304327 5.8613348 5.6854299 -388.65784 0 1647600 -388.65785 -388.65785 3.3841336 3.6573384 2.7210965 3.7739659 -388.65785 0 1647700 -388.65785 -388.65785 0.22953605 0.35027907 0.0099497397 0.32837934 -388.65785 0 1647800 -388.65785 -388.65785 0.081161198 -0.096455251 0.11615505 0.2237838 -388.65785 0 1647900 -388.65785 -388.65785 0.045306157 -0.1037506 0.028234773 0.2114343 -388.65785 0 1648000 -388.65785 -388.65785 0.035861128 0.035696823 0.038398118 0.033488445 -388.65785 0 1648100 -388.65785 -388.65785 -7.1299083e-05 -4.8492349e-05 -6.6097426e-05 -9.9307475e-05 -388.65785 0 1648200 -388.65785 -388.65785 8.3399865e-05 9.0510154e-05 7.0235694e-05 8.9453747e-05 -388.65785 0 1648300 -388.65785 -388.65785 5.2346089e-08 5.9335193e-08 5.8881989e-08 3.8821084e-08 -388.65785 0 1648400 -388.65785 -388.65785 8.5316693e-09 -2.3571397e-08 3.5507791e-08 1.3658613e-08 -388.65785 0 1648425 -388.65785 -388.65785 -8.4226947e-09 2.2409743e-09 -9.4886217e-09 -1.8020437e-08 -388.65785 0 Loop time of 0.891473 on 1 procs for 1096 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.650354686 -388.657851779 -388.657851779 Force two-norm initial, final = 0.528898 2.49418e-11 Force max component initial, final = 0.406702 2.18165e-11 Final line search alpha, max atom move = 1 2.18165e-11 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72013 | 0.72013 | 0.72013 | 0.0 | 80.78 Neigh | 0.059422 | 0.059422 | 0.059422 | 0.0 | 6.67 Comm | 0.030498 | 0.030498 | 0.030498 | 0.0 | 3.42 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.11 Other | | 0.0802 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 148 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648425 -388.70366 -388.70366 -249.93266 -157.57039 -114.44655 -477.78104 -388.70366 0 1648500 -388.71263 -388.71263 -49.78395 -30.67838 -13.636313 -105.03716 -388.71263 0 1648600 -388.71409 -388.71409 -78.012591 -99.710275 -90.204244 -44.123255 -388.71409 0 1648700 -388.71437 -388.71437 -11.455007 -16.709932 -16.45535 -1.1997383 -388.71437 0 1648800 -388.71439 -388.71439 0.52773274 0.41310894 -0.26029507 1.4303844 -388.71439 0 1648900 -388.7144 -388.7144 0.037031752 -0.18955581 -0.030100851 0.33075192 -388.7144 0 1649000 -388.7144 -388.7144 0.20513506 0.21080796 0.20669089 0.19790634 -388.7144 0 1649100 -388.7144 -388.7144 -0.005837334 -0.035095403 0.039930969 -0.022347568 -388.7144 0 1649200 -388.7144 -388.7144 -2.437832e-05 0.00020463772 0.0003147061 -0.00059247878 -388.7144 0 1649300 -388.7144 -388.7144 -4.4006021e-07 -6.1073488e-07 -4.3880935e-07 -2.706364e-07 -388.7144 0 1649400 -388.7144 -388.7144 -9.2677747e-09 -1.0012958e-08 -4.5742128e-09 -1.3216153e-08 -388.7144 0 1649500 -388.7144 -388.7144 1.0735229e-10 -1.0813292e-09 -2.0435224e-10 1.6077383e-09 -388.7144 0 1649550 -388.7144 -388.7144 -3.6061288e-09 -1.3826606e-09 -5.6088444e-09 -3.8268815e-09 -388.7144 0 Loop time of 1.05496 on 1 procs for 1125 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.703662921 -388.714401675 -388.714401675 Force two-norm initial, final = 0.651607 8.41781e-12 Force max component initial, final = 0.577726 6.77326e-12 Final line search alpha, max atom move = 1 6.77326e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71611 | 0.71611 | 0.71611 | 0.0 | 67.88 Neigh | 0.21659 | 0.21659 | 0.21659 | 0.0 | 20.53 Comm | 0.041151 | 0.041151 | 0.041151 | 0.0 | 3.90 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Other | | 0.07994 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 535 Dangerous builds = 463 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649550 -388.78715 -388.78715 -260.6306 -79.231946 -90.500323 -612.15953 -388.78715 0 1649600 -388.79557 -388.79557 -64.623017 -97.9519 -52.34076 -43.576391 -388.79557 0 1649700 -388.79621 -388.79621 2.1120136 3.4944209 0.23320042 2.6084195 -388.79621 0 1649800 -388.79621 -388.79621 0.099041097 0.42388641 -0.10074247 -0.026020653 -388.79621 0 1649900 -388.79621 -388.79621 0.21866314 0.27256334 0.25847998 0.1249461 -388.79621 0 1650000 -388.79621 -388.79621 -5.7732366e-05 0.00055283278 -0.0014536805 0.00072765063 -388.79621 0 1650100 -388.79621 -388.79621 -2.1011611e-06 -8.8691856e-06 2.3336913e-05 -2.0771211e-05 -388.79621 0 1650137 -388.79621 -388.79621 2.5963956e-06 -1.5361146e-05 8.5004372e-06 1.4649896e-05 -388.79621 0 Loop time of 0.475882 on 1 procs for 587 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 = -388.787153009 -388.796209444 -388.796209444 Force two-norm initial, final = 0.783647 2.78023e-08 Force max component initial, final = 0.739283 1.85307e-08 Final line search alpha, max atom move = 1 1.85307e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38073 | 0.38073 | 0.38073 | 0.0 | 80.01 Neigh | 0.036402 | 0.036402 | 0.036402 | 0.0 | 7.65 Comm | 0.016208 | 0.016208 | 0.016208 | 0.0 | 3.41 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.03 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.11 Other | | 0.04189 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 86 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650137 -388.88817 -388.88817 -277.26433 -60.297985 -91.024539 -680.47047 -388.88817 0 1650200 -388.89645 -388.89645 21.070855 15.001427 22.898685 25.312452 -388.89645 0 1650300 -388.89672 -388.89672 0.55113286 1.4843632 -1.4413608 1.6103961 -388.89672 0 1650400 -388.89672 -388.89672 0.32540239 1.0944111 0.40386272 -0.52206664 -388.89672 0 1650500 -388.89672 -388.89672 -0.1347984 -0.66898869 0.92917471 -0.66458122 -388.89672 0 1650600 -388.89672 -388.89672 -0.30675485 -0.35696068 -0.31174832 -0.25155555 -388.89672 0 1650700 -388.89672 -388.89672 0.00054561615 0.00052564526 0.00055143967 0.0005597635 -388.89672 0 1650800 -388.89672 -388.89672 -3.9585011e-06 6.0643642e-05 -2.5603578e-05 -4.6915567e-05 -388.89672 0 1650900 -388.89672 -388.89672 -4.1443797e-08 -6.1074681e-08 4.3663967e-08 -1.0692068e-07 -388.89672 0 1651000 -388.89672 -388.89672 4.9631537e-09 4.2422063e-09 5.3555272e-09 5.2917276e-09 -388.89672 0 1651032 -388.89672 -388.89672 3.5137844e-10 -1.8926155e-09 5.3929805e-10 2.4074528e-09 -388.89672 0 Loop time of 0.722651 on 1 procs for 895 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 = -388.888170108 -388.896721518 -388.896721518 Force two-norm initial, final = 0.865396 4.76811e-12 Force max component initial, final = 0.821047 2.90556e-12 Final line search alpha, max atom move = 1 2.90556e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59043 | 0.59043 | 0.59043 | 0.0 | 81.70 Neigh | 0.041086 | 0.041086 | 0.041086 | 0.0 | 5.69 Comm | 0.024309 | 0.024309 | 0.024309 | 0.0 | 3.36 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.11 Other | | 0.06585 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 99 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 : 1651032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651032 -389.00191 -389.00191 -284.27971 -55.129638 -90.204844 -707.50464 -389.00191 0 1651100 -389.00996 -389.00996 23.742794 23.939694 22.462505 24.826184 -389.00996 0 1651200 -389.01024 -389.01024 -9.7708957 -1.8470543 -9.4018121 -18.063821 -389.01024 0 1651300 -389.01025 -389.01025 0.71723073 -1.1272136 2.2427283 1.0361775 -389.01025 0 1651400 -389.01025 -389.01025 0.022192302 0.098312031 0.034189162 -0.065924287 -389.01025 0 1651500 -389.01025 -389.01025 0.046020292 0.20423757 -0.029160212 -0.037016482 -389.01025 0 1651600 -389.01025 -389.01025 0.00087245265 -0.0042832146 0.0020652405 0.0048353321 -389.01025 0 1651700 -389.01025 -389.01025 0.00024648834 0.00041833937 0.00080822751 -0.00048710188 -389.01025 0 1651800 -389.01025 -389.01025 0.00016583587 0.00015336599 0.00015762237 0.00018651925 -389.01025 0 1651900 -389.01025 -389.01025 -3.44849e-09 -3.3799591e-09 -2.7860627e-09 -4.1794482e-09 -389.01025 0 1651950 -389.01025 -389.01025 -5.3819376e-09 -6.325536e-09 -6.3905977e-09 -3.4296791e-09 -389.01025 0 Loop time of 0.818473 on 1 procs for 918 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.001909975 -389.010249699 -389.010249699 Force two-norm initial, final = 0.901233 1.53756e-11 Force max component initial, final = 0.853054 7.70085e-12 Final line search alpha, max atom move = 1 7.70085e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63432 | 0.63432 | 0.63432 | 0.0 | 77.50 Neigh | 0.081614 | 0.081614 | 0.081614 | 0.0 | 9.97 Comm | 0.027828 | 0.027828 | 0.027828 | 0.0 | 3.40 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.11 Other | | 0.07362 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 192 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 : 1651950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651950 -389.12283 -389.12283 -276.24048 -40.818601 -82.720218 -705.18262 -389.12283 0 1652000 -389.1307 -389.1307 -20.667933 2.6595161 -45.117747 -19.545569 -389.1307 0 1652100 -389.13093 -389.13093 1.7638375 8.9005682 -5.9076472 2.2985914 -389.13093 0 1652200 -389.13095 -389.13095 -2.9446655 3.2306611 -0.75534623 -11.309311 -389.13095 0 1652300 -389.13096 -389.13096 0.65460553 0.72047221 0.4826442 0.7607002 -389.13096 0 1652400 -389.13096 -389.13096 -0.0077264319 -0.033614045 0.052398207 -0.041963458 -389.13096 0 1652500 -389.13096 -389.13096 0.020282724 -0.05589115 -0.0032939669 0.12003329 -389.13096 0 1652600 -389.13096 -389.13096 0.011856853 0.010166198 0.013106796 0.012297564 -389.13096 0 1652700 -389.13096 -389.13096 7.273328e-05 8.1719064e-05 -0.00013280768 0.00026928845 -389.13096 0 1652800 -389.13096 -389.13096 5.2428248e-07 4.7995294e-07 5.6078102e-07 5.3211349e-07 -389.13096 0 1652900 -389.13096 -389.13096 2.8975162e-09 6.5990857e-09 5.0329731e-09 -2.9395103e-09 -389.13096 0 1653000 -389.13096 -389.13096 9.8840787e-09 1.0682725e-08 1.0334886e-08 8.6346249e-09 -389.13096 0 1653015 -389.13096 -389.13096 4.2480755e-10 3.1257173e-09 2.8623028e-09 -4.7135975e-09 -389.13096 0 Loop time of 0.884157 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.122829333 -389.13095831 -389.13095831 Force two-norm initial, final = 0.900899 7.96499e-12 Force max component initial, final = 0.849752 5.68148e-12 Final line search alpha, max atom move = 1 5.68148e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69064 | 0.69064 | 0.69064 | 0.0 | 78.11 Neigh | 0.084254 | 0.084254 | 0.084254 | 0.0 | 9.53 Comm | 0.029839 | 0.029839 | 0.029839 | 0.0 | 3.37 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.11 Other | | 0.07823 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1653015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653015 -389.24334 -389.24334 -241.23473 -35.008435 -54.058132 -634.63762 -389.24334 0 1653100 -389.25009 -389.25009 56.240959 69.228587 34.74977 64.744519 -389.25009 0 1653200 -389.25013 -389.25013 2.220687 0.88234993 0.31832427 5.4613867 -389.25013 0 1653300 -389.25013 -389.25013 1.2771044 0.012448175 2.3095647 1.5093003 -389.25013 0 1653400 -389.25013 -389.25013 0.8648386 1.8608514 0.1984826 0.53518182 -389.25013 0 1653500 -389.25013 -389.25013 0.23937901 0.063218633 0.34687941 0.30803899 -389.25013 0 1653600 -389.25013 -389.25013 0.014340063 0.010572277 0.016146596 0.016301314 -389.25013 0 1653700 -389.25013 -389.25013 0.014013679 0.015857691 0.01207152 0.014111825 -389.25013 0 1653713 -389.25013 -389.25013 -0.0026427 0.0065607489 -0.01395908 -0.0005297692 -389.25013 0 Loop time of 0.534979 on 1 procs for 698 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 = -389.243341899 -389.250127332 -389.250127332 Force two-norm initial, final = 0.814482 2.08488e-05 Force max component initial, final = 0.764381 1.6807e-05 Final line search alpha, max atom move = 1 1.6807e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42928 | 0.42928 | 0.42928 | 0.0 | 80.24 Neigh | 0.039982 | 0.039982 | 0.039982 | 0.0 | 7.47 Comm | 0.01768 | 0.01768 | 0.01768 | 0.0 | 3.30 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.03 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.04729 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 98 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653713 -389.35392 -389.35392 -234.26928 -97.670756 -28.457283 -576.67979 -389.35392 0 1653800 -389.35977 -389.35977 7.7846795 12.935839 11.611127 -1.1929264 -389.35977 0 1653900 -389.35979 -389.35979 3.923374 6.8784681 4.2683027 0.62335114 -389.35979 0 1654000 -389.3598 -389.3598 1.0814889 1.7055606 1.214673 0.32423316 -389.3598 0 1654100 -389.3598 -389.3598 -1.1330049 0.38472095 -1.6235853 -2.1601504 -389.3598 0 1654200 -389.3598 -389.3598 0.067088278 -0.065581179 0.0035836385 0.26326238 -389.3598 0 1654300 -389.3598 -389.3598 -0.030984893 -0.040371226 0.0077435645 -0.060327019 -389.3598 0 1654400 -389.3598 -389.3598 0.077030548 0.059917803 0.075212341 0.095961499 -389.3598 0 1654500 -389.3598 -389.3598 -3.773343e-07 2.1647816e-06 3.2173905e-06 -6.514175e-06 -389.3598 0 1654600 -389.3598 -389.3598 -1.1386405e-07 -1.2173839e-07 -1.3021665e-07 -8.9637108e-08 -389.3598 0 1654626 -389.3598 -389.3598 -4.3654989e-08 -4.7398485e-08 -4.5559618e-08 -3.8006863e-08 -389.3598 0 Loop time of 0.724126 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 = -389.353919492 -389.359802008 -389.359802008 Force two-norm initial, final = 0.750363 9.41307e-11 Force max component initial, final = 0.694331 5.70406e-11 Final line search alpha, max atom move = 1 5.70406e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59525 | 0.59525 | 0.59525 | 0.0 | 82.20 Neigh | 0.036177 | 0.036177 | 0.036177 | 0.0 | 5.00 Comm | 0.023286 | 0.023286 | 0.023286 | 0.0 | 3.22 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.13 Other | | 0.06832 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1654626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654626 -389.44929 -389.44929 -211.109 -152.97225 3.4604199 -483.81519 -389.44929 0 1654700 -389.45348 -389.45348 -18.781751 -29.245956 -14.783918 -12.31538 -389.45348 0 1654800 -389.45356 -389.45356 0.21630914 0.22169588 0.19810489 0.22912666 -389.45356 0 1654900 -389.45356 -389.45356 0.18414904 0.23082277 0.1837176 0.13790676 -389.45356 0 1655000 -389.45356 -389.45356 0.00012465215 9.7724852e-05 7.2148364e-05 0.00020408323 -389.45356 0 1655100 -389.45356 -389.45356 1.615752e-07 -5.4864065e-07 -8.5250678e-07 1.885873e-06 -389.45356 0 1655146 -389.45356 -389.45356 1.389066e-07 1.5089749e-07 1.1535478e-07 1.5046752e-07 -389.45356 0 Loop time of 0.433103 on 1 procs for 520 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 = -389.449289679 -389.453557003 -389.453557003 Force two-norm initial, final = 0.650217 3.00187e-10 Force max component initial, final = 0.582338 1.8157e-10 Final line search alpha, max atom move = 1 1.8157e-10 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34974 | 0.34974 | 0.34974 | 0.0 | 80.75 Neigh | 0.028699 | 0.028699 | 0.028699 | 0.0 | 6.63 Comm | 0.014144 | 0.014144 | 0.014144 | 0.0 | 3.27 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.11 Other | | 0.03997 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 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 : 1655146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655146 -389.52259 -389.52259 -151.65847 -165.42574 42.848749 -332.39842 -389.52259 0 1655200 -389.52491 -389.52491 7.2799314 -4.372797 4.7067083 21.505883 -389.52491 0 1655300 -389.52495 -389.52495 -0.47604494 -0.93420215 2.729864 -3.2237967 -389.52495 0 1655400 -389.52495 -389.52495 0.21287817 0.16471648 -0.20407794 0.67799598 -389.52495 0 1655500 -389.52495 -389.52495 0.30866698 0.17419556 0.34979386 0.40201151 -389.52495 0 1655600 -389.52495 -389.52495 0.009111423 0.012674944 0.0073589828 0.0073003421 -389.52495 0 1655700 -389.52495 -389.52495 2.4953573e-05 -3.9513647e-06 3.7930826e-05 4.0881259e-05 -389.52495 0 1655800 -389.52495 -389.52495 7.0311547e-06 9.5499406e-06 1.0021422e-06 1.0541381e-05 -389.52495 0 1655900 -389.52495 -389.52495 -1.10284e-07 -9.003233e-08 -1.3641647e-07 -1.044032e-07 -389.52495 0 1655982 -389.52495 -389.52495 -2.8982837e-08 -3.555632e-08 -5.6685913e-09 -4.57236e-08 -389.52495 0 Loop time of 0.674017 on 1 procs for 836 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.522594603 -389.524952728 -389.524952728 Force two-norm initial, final = 0.479975 7.01355e-11 Force max component initial, final = 0.399982 5.50266e-11 Final line search alpha, max atom move = 1 5.50266e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54947 | 0.54947 | 0.54947 | 0.0 | 81.52 Neigh | 0.038773 | 0.038773 | 0.038773 | 0.0 | 5.75 Comm | 0.022124 | 0.022124 | 0.022124 | 0.0 | 3.28 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.02 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.11 Other | | 0.06275 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 94 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 : 1655982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655982 -389.57024 -389.57024 -84.79445 -147.02696 64.471131 -171.82752 -389.57024 0 1656000 -389.57104 -389.57104 27.558991 32.285068 34.575543 15.816363 -389.57104 0 1656100 -389.57109 -389.57109 0.95128778 0.26350643 2.8212617 -0.23090478 -389.57109 0 1656200 -389.57109 -389.57109 -0.22184618 -0.22452474 -0.46813205 0.027118251 -389.57109 0 1656300 -389.57109 -389.57109 -0.0070429493 -0.0093551336 -0.0098744184 -0.001899296 -389.57109 0 1656400 -389.57109 -389.57109 4.6855129e-05 4.9253806e-05 4.4958399e-05 4.6353183e-05 -389.57109 0 1656500 -389.57109 -389.57109 -7.468677e-10 7.8187671e-12 -4.5735317e-09 2.3251098e-09 -389.57109 0 1656587 -389.57109 -389.57109 -4.9923657e-09 -1.0642604e-08 -1.5150469e-09 -2.8194457e-09 -389.57109 0 Loop time of 0.464844 on 1 procs for 605 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570236672 -389.571094185 -389.571094185 Force two-norm initial, final = 0.300294 1.86175e-11 Force max component initial, final = 0.206725 1.28043e-11 Final line search alpha, max atom move = 1 1.28043e-11 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39155 | 0.39155 | 0.39155 | 0.0 | 84.23 Neigh | 0.013402 | 0.013402 | 0.013402 | 0.0 | 2.88 Comm | 0.014689 | 0.014689 | 0.014689 | 0.0 | 3.16 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.12 Other | | 0.04453 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656587 -389.59303 -389.59303 -7.864945 -80.741065 75.193089 -18.046859 -389.59303 0 1656600 -389.5931 -389.5931 -7.6785091 -13.714854 2.5614405 -11.882114 -389.5931 0 1656700 -389.5931 -389.5931 0.54610715 0.64867354 1.0237859 -0.034137959 -389.5931 0 1656800 -389.5931 -389.5931 0.29277098 0.04297551 0.33923578 0.49610165 -389.5931 0 1656900 -389.5931 -389.5931 0.052580825 0.050303429 0.004848747 0.1025903 -389.5931 0 1657000 -389.5931 -389.5931 0.00024699611 1.9820635e-05 -1.9092939e-05 0.00074026064 -389.5931 0 1657100 -389.5931 -389.5931 1.5168364e-07 6.4564259e-08 2.9091141e-07 9.9575258e-08 -389.5931 0 1657200 -389.5931 -389.5931 7.6998223e-08 6.0030656e-08 1.0782092e-07 6.3143093e-08 -389.5931 0 1657298 -389.5931 -389.5931 -8.059524e-09 -7.8601532e-09 -6.2659194e-09 -1.0052499e-08 -389.5931 0 Loop time of 0.504109 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 = -389.593027065 -389.5931028 -389.5931028 Force two-norm initial, final = 0.138009 1.72515e-11 Force max component initial, final = 0.0971283 1.20929e-11 Final line search alpha, max atom move = 1 1.20929e-11 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43948 | 0.43948 | 0.43948 | 0.0 | 87.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015312 | 0.015312 | 0.015312 | 0.0 | 3.04 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.03 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.13 Other | | 0.04853 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657298 -389.59306 -389.59306 33.857101 -33.821267 76.734434 58.658135 -389.59306 0 1657300 -389.59307 -389.59307 -2.3036778 -0.85612713 -2.4301653 -3.624741 -389.59307 0 1657400 -389.59309 -389.59309 1.6020664 3.6649952 1.0086936 0.13251048 -389.59309 0 1657500 -389.59309 -389.59309 0.63467604 1.3667659 0.59007447 -0.052812235 -389.59309 0 1657600 -389.59309 -389.59309 0.034473606 0.16158386 -0.058708408 0.00054537125 -389.59309 0 1657700 -389.59309 -389.59309 0.0017311515 0.0031522514 -0.00041701382 0.002458217 -389.59309 0 1657800 -389.59309 -389.59309 -0.0010339598 -0.001001011 -0.001048999 -0.0010518693 -389.59309 0 1657900 -389.59309 -389.59309 -3.3633203e-06 -4.6798248e-06 -2.9638279e-06 -2.4463081e-06 -389.59309 0 1658000 -389.59309 -389.59309 -1.6859628e-06 -1.517838e-06 -2.5536953e-06 -9.8635512e-07 -389.59309 0 1658093 -389.59309 -389.59309 1.713819e-11 2.7170124e-09 4.0174167e-10 -3.0673395e-09 -389.59309 0 Loop time of 0.601814 on 1 procs for 795 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.593059405 -389.593094017 -389.593094017 Force two-norm initial, final = 0.123914 8.75387e-12 Force max component initial, final = 0.0923074 3.68981e-12 Final line search alpha, max atom move = 1 3.68981e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51983 | 0.51983 | 0.51983 | 0.0 | 86.38 Neigh | 0.0042694 | 0.0042694 | 0.0042694 | 0.0 | 0.71 Comm | 0.018346 | 0.018346 | 0.018346 | 0.0 | 3.05 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.03 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.12 Other | | 0.05851 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1658093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658093 -389.57282 -389.57282 59.466313 -12.082573 79.045746 111.43577 -389.57282 0 1658100 -389.57299 -389.57299 -2.4980163 -0.99906877 -11.042406 4.5474258 -389.57299 0 1658200 -389.57304 -389.57304 -0.58884757 -0.55648333 0.28682139 -1.4968808 -389.57304 0 1658300 -389.57304 -389.57304 -0.82026077 -1.9564636 -1.0195468 0.51522807 -389.57304 0 1658400 -389.57304 -389.57304 -0.50165568 -0.70234947 -0.40460122 -0.39801633 -389.57304 0 1658500 -389.57304 -389.57304 0.003316421 0.0044080928 -0.011198752 0.016739923 -389.57304 0 1658600 -389.57304 -389.57304 0.0010100637 0.0022790125 0.00087622894 -0.00012505048 -389.57304 0 1658700 -389.57304 -389.57304 -4.7598206e-05 -4.2539878e-05 -5.1774299e-05 -4.848044e-05 -389.57304 0 1658800 -389.57304 -389.57304 -3.1109694e-08 -5.2380283e-07 -2.2913151e-07 6.5960526e-07 -389.57304 0 1658900 -389.57304 -389.57304 5.018468e-09 4.1879031e-09 3.8259702e-09 7.0415307e-09 -389.57304 0 1659000 -389.57304 -389.57304 -4.2747543e-09 -1.2544692e-08 1.3657135e-08 -1.3936705e-08 -389.57304 0 1659007 -389.57304 -389.57304 4.3747597e-11 -9.0929255e-10 8.0507825e-10 2.354571e-10 -389.57304 0 Loop time of 0.690939 on 1 procs for 914 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 = -389.572816773 -389.573044891 -389.573044891 Force two-norm initial, final = 0.173164 2.86525e-12 Force max component initial, final = 0.134057 1.09404e-12 Final line search alpha, max atom move = 1 1.09404e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59328 | 0.59328 | 0.59328 | 0.0 | 85.87 Neigh | 0.0091851 | 0.0091851 | 0.0091851 | 0.0 | 1.33 Comm | 0.021236 | 0.021236 | 0.021236 | 0.0 | 3.07 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.11 Other | | 0.06625 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659007 -389.53742 -389.53742 36.199824 -61.819053 82.029276 88.389249 -389.53742 0 1659100 -389.53773 -389.53773 -0.14279332 0.14629123 -1.424895 0.85022378 -389.53773 0 1659200 -389.53773 -389.53773 0.0005178088 0.0049877002 0.0015173574 -0.0049516312 -389.53773 0 1659300 -389.53773 -389.53773 -3.3710023e-05 -7.1944913e-05 -0.00052833099 0.00049914584 -389.53773 0 1659400 -389.53773 -389.53773 -1.1194055e-07 -1.1969485e-06 -1.6347911e-06 2.4959179e-06 -389.53773 0 1659500 -389.53773 -389.53773 -1.7004798e-08 4.6469475e-08 -1.5405584e-07 5.6571972e-08 -389.53773 0 1659582 -389.53773 -389.53773 -1.3035853e-09 -1.6511811e-09 -1.3764457e-10 -2.1219301e-09 -389.53773 0 Loop time of 0.448392 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.537416981 -389.537732277 -389.537732277 Force two-norm initial, final = 0.176502 3.95948e-12 Force max component initial, final = 0.106339 2.55276e-12 Final line search alpha, max atom move = 1 2.55276e-12 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3825 | 0.3825 | 0.3825 | 0.0 | 85.30 Neigh | 0.008244 | 0.008244 | 0.008244 | 0.0 | 1.84 Comm | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.03 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.11 Other | | 0.04343 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1659582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659582 -389.56012 -389.56012 -69.110464 -16.366165 -53.353644 -137.61158 -389.56012 0 1659600 -389.56044 -389.56044 -7.9710913 -7.5457161 -8.863951 -7.5036068 -389.56044 0 1659700 -389.56047 -389.56047 0.074455535 -0.032174356 -0.74653897 1.0020799 -389.56047 0 1659800 -389.56047 -389.56047 0.010245885 0.018403023 0.0092495976 0.0030850335 -389.56047 0 1659900 -389.56047 -389.56047 3.3665801e-05 0.00087760215 -0.0019547146 0.0011781098 -389.56047 0 1660000 -389.56047 -389.56047 1.5331623e-07 2.2462638e-07 1.0019299e-07 1.3512931e-07 -389.56047 0 1660100 -389.56047 -389.56047 2.1941216e-08 1.6294552e-08 2.3977165e-08 2.555193e-08 -389.56047 0 1660126 -389.56047 -389.56047 3.2153588e-09 2.486243e-09 4.3091172e-09 2.8507163e-09 -389.56047 0 Loop time of 0.412347 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.560122084 -389.560465186 -389.560465186 Force two-norm initial, final = 0.189257 8.8216e-12 Force max component initial, final = 0.165564 5.18393e-12 Final line search alpha, max atom move = 1 5.18393e-12 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34574 | 0.34574 | 0.34574 | 0.0 | 83.85 Neigh | 0.015332 | 0.015332 | 0.015332 | 0.0 | 3.72 Comm | 0.012833 | 0.012833 | 0.012833 | 0.0 | 3.11 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.12 Other | | 0.03785 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1660126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660126 -389.51886 -389.51886 18.255056 -75.08161 96.087208 33.75957 -389.51886 0 1660200 -389.51914 -389.51914 0.3222482 0.36101635 0.18701999 0.41870827 -389.51914 0 1660300 -389.51914 -389.51914 0.22303001 0.41847342 0.13933407 0.11128254 -389.51914 0 1660400 -389.51914 -389.51914 0.015366762 0.0079141974 -0.0021812496 0.040367339 -389.51914 0 1660500 -389.51914 -389.51914 -0.0011275621 -0.014683647 0.014560493 -0.0032595326 -389.51914 0 1660600 -389.51914 -389.51914 -1.4254324e-08 -9.6594263e-07 1.0036052e-06 -8.0425591e-08 -389.51914 0 1660700 -389.51914 -389.51914 5.6811119e-08 5.3433777e-08 7.5242822e-09 1.094753e-07 -389.51914 0 1660800 -389.51914 -389.51914 3.2158378e-09 1.4757989e-08 7.881987e-10 -5.8986743e-09 -389.51914 0 1660838 -389.51914 -389.51914 3.3808914e-11 5.1257847e-10 1.0129336e-10 -5.1244509e-10 -389.51914 0 Loop time of 0.546838 on 1 procs for 712 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 = -389.518862556 -389.519136794 -389.519136794 Force two-norm initial, final = 0.165821 2.21501e-12 Force max component initial, final = 0.115595 6.16728e-13 Final line search alpha, max atom move = 1 6.16728e-13 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47137 | 0.47137 | 0.47137 | 0.0 | 86.20 Neigh | 0.0047359 | 0.0047359 | 0.0047359 | 0.0 | 0.87 Comm | 0.016509 | 0.016509 | 0.016509 | 0.0 | 3.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.12 Other | | 0.05341 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660838 -389.47521 -389.47521 64.374957 12.69551 103.1462 77.283163 -389.47521 0 1660900 -389.47557 -389.47557 1.3957726 -0.38246189 2.8385695 1.7312102 -389.47557 0 1661000 -389.47557 -389.47557 0.71643834 1.6119003 0.058285551 0.47912917 -389.47557 0 1661100 -389.47557 -389.47557 0.062107275 0.11841747 0.025798162 0.04210619 -389.47557 0 1661200 -389.47557 -389.47557 0.001574494 -0.00054337113 0.0040225134 0.0012443396 -389.47557 0 1661300 -389.47557 -389.47557 -0.0002413659 -0.00026259211 -0.00025493699 -0.0002065686 -389.47557 0 1661400 -389.47557 -389.47557 5.559236e-08 5.0631893e-08 7.7210298e-08 3.8934888e-08 -389.47557 0 1661500 -389.47557 -389.47557 -1.8045039e-08 -9.9112454e-09 -1.412705e-08 -3.0096822e-08 -389.47557 0 1661506 -389.47557 -389.47557 -3.7420585e-09 -2.878695e-09 -6.3473901e-09 -2.0000906e-09 -389.47557 0 Loop time of 0.507923 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.475208266 -389.475566476 -389.475566476 Force two-norm initial, final = 0.171977 9.63544e-12 Force max component initial, final = 0.12409 7.63638e-12 Final line search alpha, max atom move = 1 7.63638e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43611 | 0.43611 | 0.43611 | 0.0 | 85.86 Neigh | 0.0071886 | 0.0071886 | 0.0071886 | 0.0 | 1.42 Comm | 0.015477 | 0.015477 | 0.015477 | 0.0 | 3.05 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.12 Other | | 0.04841 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661506 -389.43373 -389.43373 182.8785 212.72635 106.18967 229.71948 -389.43373 0 1661600 -389.4345 -389.4345 3.265257 0.24298342 7.4724811 2.0803063 -389.4345 0 1661700 -389.4345 -389.4345 0.38528704 0.4135395 0.93246272 -0.19014109 -389.4345 0 1661800 -389.4345 -389.4345 1.4376758 1.2659803 2.4784401 0.5686069 -389.4345 0 1661900 -389.4345 -389.4345 0.25576239 0.28046149 0.43946429 0.047361386 -389.4345 0 1662000 -389.4345 -389.4345 0.032970558 0.018433407 0.012351879 0.068126387 -389.4345 0 1662100 -389.4345 -389.4345 -0.0012446401 -0.0053665502 -0.0010428525 0.0026754822 -389.4345 0 1662200 -389.4345 -389.4345 -0.0014586805 -0.00070481001 -0.0014993654 -0.002171866 -389.4345 0 1662300 -389.4345 -389.4345 -2.3551019e-08 1.6206119e-07 -1.9405768e-07 -3.8656563e-08 -389.4345 0 1662400 -389.4345 -389.4345 -6.5018546e-10 -3.8993347e-09 2.2820554e-09 -3.3327712e-10 -389.4345 0 1662459 -389.4345 -389.4345 -2.125219e-09 -3.6201053e-09 -8.1042599e-10 -1.9451256e-09 -389.4345 0 Loop time of 0.753501 on 1 procs for 953 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.433729607 -389.434498279 -389.434498279 Force two-norm initial, final = 0.407563 6.02729e-12 Force max component initial, final = 0.276387 4.3557e-12 Final line search alpha, max atom move = 1 4.3557e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64683 | 0.64683 | 0.64683 | 0.0 | 85.84 Neigh | 0.010224 | 0.010224 | 0.010224 | 0.0 | 1.36 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 3.03 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.12 Other | | 0.07252 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1662459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662459 -389.39711 -389.39711 281.36444 349.603 98.926306 395.56402 -389.39711 0 1662500 -389.39842 -389.39842 1.1356581 2.3510404 0.11530724 0.94062669 -389.39842 0 1662600 -389.39849 -389.39849 -0.014910125 0.2726678 -0.018933689 -0.29846448 -389.39849 0 1662700 -389.39849 -389.39849 0.0023993302 0.04780433 -0.086171843 0.045565503 -389.39849 0 1662800 -389.39849 -389.39849 0.0019304142 -0.00036877173 0.0031271767 0.0030328378 -389.39849 0 1662900 -389.39849 -389.39849 -1.2966e-05 -1.8159308e-06 -9.1259489e-06 -2.7956121e-05 -389.39849 0 1663000 -389.39849 -389.39849 6.5798856e-07 6.9568243e-07 4.8869689e-07 7.8958635e-07 -389.39849 0 1663094 -389.39849 -389.39849 5.8825694e-09 8.129491e-09 3.9352884e-09 5.5829288e-09 -389.39849 0 Loop time of 0.50412 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.397109404 -389.398488954 -389.398488954 Force two-norm initial, final = 0.653705 1.5495e-11 Force max component initial, final = 0.476033 9.78372e-12 Final line search alpha, max atom move = 1 9.78372e-12 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42326 | 0.42326 | 0.42326 | 0.0 | 83.96 Neigh | 0.017219 | 0.017219 | 0.017219 | 0.0 | 3.42 Comm | 0.015656 | 0.015656 | 0.015656 | 0.0 | 3.11 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.12 Other | | 0.04727 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663094 -389.36739 -389.36739 284.46115 306.58738 69.110739 477.68534 -389.36739 0 1663100 -389.36819 -389.36819 -8.4865192 39.71509 24.727252 -89.9019 -389.36819 0 1663200 -389.36893 -389.36893 -2.3324378 -3.192449 -3.6348459 -0.17001855 -389.36893 0 1663300 -389.36894 -389.36894 -0.50558388 -0.96500551 0.23781685 -0.78956298 -389.36894 0 1663400 -389.36894 -389.36894 -0.012657432 0.044353856 -0.024880698 -0.057445452 -389.36894 0 1663500 -389.36894 -389.36894 0.040354553 0.036473618 0.04334681 0.041243232 -389.36894 0 1663600 -389.36894 -389.36894 7.3651861e-05 -0.00039094409 0.00059531937 1.6580307e-05 -389.36894 0 1663700 -389.36894 -389.36894 2.7690109e-07 7.428483e-07 -2.1363053e-07 3.0148551e-07 -389.36894 0 1663800 -389.36894 -389.36894 -7.2503052e-11 -1.2287141e-09 6.0423331e-10 4.0697162e-10 -389.36894 0 1663838 -389.36894 -389.36894 9.2363928e-09 4.7102333e-09 8.6293068e-09 1.4369638e-08 -389.36894 0 Loop time of 0.600118 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367389956 -389.368941313 -389.368941313 Force two-norm initial, final = 0.693786 2.13318e-11 Force max component initial, final = 0.575067 1.72981e-11 Final line search alpha, max atom move = 1 1.72981e-11 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48899 | 0.48899 | 0.48899 | 0.0 | 81.48 Neigh | 0.036607 | 0.036607 | 0.036607 | 0.0 | 6.10 Comm | 0.019213 | 0.019213 | 0.019213 | 0.0 | 3.20 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.11 Other | | 0.05452 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1663838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663838 -389.34564 -389.34564 228.28318 179.05419 33.989164 471.80619 -389.34564 0 1663900 -389.3469 -389.3469 7.9417922 7.6729908 16.538629 -0.38624309 -389.3469 0 1664000 -389.34693 -389.34693 0.026224867 0.066471629 -0.24310863 0.2553116 -389.34693 0 1664100 -389.34693 -389.34693 -0.096482024 -0.28785988 -0.1555165 0.15393031 -389.34693 0 1664200 -389.34693 -389.34693 -0.015089415 -0.017018079 -0.01284189 -0.015408277 -389.34693 0 1664300 -389.34693 -389.34693 -0.0046992985 -0.0010654916 -0.0062667723 -0.0067656317 -389.34693 0 1664400 -389.34693 -389.34693 2.6203044e-05 1.8793626e-05 1.8514389e-05 4.1301117e-05 -389.34693 0 1664461 -389.34693 -389.34693 2.5227313e-06 9.8528903e-07 7.8632166e-07 5.7965833e-06 -389.34693 0 Loop time of 0.527958 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 = -389.345642382 -389.346927136 -389.346927136 Force two-norm initial, final = 0.61265 7.15672e-09 Force max component initial, final = 0.568199 6.97956e-09 Final line search alpha, max atom move = 1 6.97956e-09 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4292 | 0.4292 | 0.4292 | 0.0 | 81.29 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 6.12 Comm | 0.017595 | 0.017595 | 0.017595 | 0.0 | 3.33 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.12 Other | | 0.0481 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 73 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664461 -389.33078 -389.33078 137.85044 8.1507579 -1.9496795 407.35025 -389.33078 0 1664500 -389.33156 -389.33156 -6.6767987 -7.5629864 -4.3325154 -8.1348942 -389.33156 0 1664600 -389.33165 -389.33165 0.26684083 -0.091110838 0.61394904 0.27768427 -389.33165 0 1664700 -389.33165 -389.33165 0.097514068 -0.11722052 0.34605998 0.063702742 -389.33165 0 1664800 -389.33165 -389.33165 0.025981708 0.019451621 -0.029492373 0.087985877 -389.33165 0 1664900 -389.33165 -389.33165 0.0081771442 -0.0060604761 0.020208135 0.010383774 -389.33165 0 1665000 -389.33165 -389.33165 -0.0032189911 0.0025811253 -0.0074551313 -0.0047829674 -389.33165 0 1665100 -389.33165 -389.33165 -2.7114905e-06 4.9422917e-05 -4.6552944e-05 -1.1004445e-05 -389.33165 0 1665193 -389.33165 -389.33165 4.2872819e-08 3.0733547e-07 -1.5570702e-07 -2.301e-08 -389.33165 0 Loop time of 0.586122 on 1 procs for 732 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 = -389.330784085 -389.33165154 -389.33165154 Force two-norm initial, final = 0.492958 3.72467e-09 Force max component initial, final = 0.490721 1.0399e-09 Final line search alpha, max atom move = 1 1.0399e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48975 | 0.48975 | 0.48975 | 0.0 | 83.56 Neigh | 0.022086 | 0.022086 | 0.022086 | 0.0 | 3.77 Comm | 0.019149 | 0.019149 | 0.019149 | 0.0 | 3.27 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.03 Modify | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.12 Other | | 0.05429 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 56 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665193 -389.32107 -389.32107 47.313689 -155.57488 -38.504434 336.02038 -389.32107 0 1665200 -389.32136 -389.32136 -5.0629047 -1.5244786 -2.6986723 -10.965563 -389.32136 0 1665300 -389.32171 -389.32171 -0.044265931 0.08094568 -0.86947408 0.6557306 -389.32171 0 1665400 -389.32171 -389.32171 -0.0027465913 0.06049295 0.045155862 -0.11388859 -389.32171 0 1665500 -389.32171 -389.32171 -0.020193004 0.022135072 -0.0067483249 -0.075965758 -389.32171 0 1665600 -389.32171 -389.32171 1.7763291e-05 0.0039693949 -0.0037997221 -0.00011638293 -389.32171 0 1665700 -389.32171 -389.32171 -5.4996589e-06 1.7122508e-05 1.3257757e-06 -3.494726e-05 -389.32171 0 1665800 -389.32171 -389.32171 -4.4350648e-07 -3.0944506e-07 -4.7030637e-07 -5.50768e-07 -389.32171 0 1665900 -389.32171 -389.32171 -3.0821357e-08 -2.268785e-08 -3.9134764e-08 -3.0641459e-08 -389.32171 0 1666000 -389.32171 -389.32171 -5.0843087e-09 3.6984956e-09 -1.151267e-09 -1.7800155e-08 -389.32171 0 1666019 -389.32171 -389.32171 2.8763237e-09 2.0474131e-09 1.7282192e-09 4.8533386e-09 -389.32171 0 Loop time of 0.650901 on 1 procs for 826 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 = -389.321069085 -389.321710319 -389.321710319 Force two-norm initial, final = 0.450492 9.05548e-12 Force max component initial, final = 0.404868 5.84524e-12 Final line search alpha, max atom move = 1 5.84524e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54291 | 0.54291 | 0.54291 | 0.0 | 83.41 Neigh | 0.026119 | 0.026119 | 0.026119 | 0.0 | 4.01 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 3.31 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.11 Other | | 0.05938 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666019 -389.31617 -389.31617 -4.1665009 -216.86875 -56.893692 261.26294 -389.31617 0 1666100 -389.31663 -389.31663 -1.1353821 -2.4836788 1.4035243 -2.3259917 -389.31663 0 1666200 -389.31663 -389.31663 0.47350407 0.38328242 0.36251297 0.67471683 -389.31663 0 1666300 -389.31663 -389.31663 0.87061002 1.1854533 0.98216628 0.44421051 -389.31663 0 1666400 -389.31663 -389.31663 -0.36437984 -0.27931233 -0.44801294 -0.36581426 -389.31663 0 1666500 -389.31663 -389.31663 -0.0049011309 0.015496016 -0.044096425 0.013897017 -389.31663 0 1666600 -389.31663 -389.31663 -0.00029148374 -0.00024356668 -0.00037015901 -0.00026072554 -389.31663 0 1666624 -389.31663 -389.31663 -2.0117234e-05 -1.1125589e-05 -2.7033367e-05 -2.2192747e-05 -389.31663 0 Loop time of 0.475872 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.316171413 -389.316632501 -389.316632501 Force two-norm initial, final = 0.416886 6.25803e-08 Force max component initial, final = 0.314819 3.25788e-08 Final line search alpha, max atom move = 1 3.25788e-08 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40231 | 0.40231 | 0.40231 | 0.0 | 84.54 Neigh | 0.012882 | 0.012882 | 0.012882 | 0.0 | 2.71 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 3.24 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.11 Other | | 0.04463 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666624 -389.31787 -389.31787 -38.539797 -190.0282 -59.07904 133.48785 -389.31787 0 1666700 -389.31812 -389.31812 -6.7776903 -1.2236716 -9.210896 -9.8985032 -389.31812 0 1666800 -389.31812 -389.31812 0.74418163 0.85002468 0.50371228 0.87880792 -389.31812 0 1666900 -389.31812 -389.31812 1.1225062 1.0492623 0.98674233 1.3315141 -389.31812 0 1667000 -389.31812 -389.31812 -0.46054156 -0.4973472 -0.40613058 -0.4781469 -389.31812 0 1667025 -389.31812 -389.31812 -0.0086465722 -0.0087227565 -0.0057697147 -0.011447245 -389.31812 0 Loop time of 0.306875 on 1 procs for 401 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 = -389.317865832 -389.318124393 -389.318124393 Force two-norm initial, final = 0.293222 2.24809e-05 Force max component initial, final = 0.228988 1.37898e-05 Final line search alpha, max atom move = 1 1.37898e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26229 | 0.26229 | 0.26229 | 0.0 | 85.47 Neigh | 0.0062921 | 0.0062921 | 0.0062921 | 0.0 | 2.05 Comm | 0.0096703 | 0.0096703 | 0.0096703 | 0.0 | 3.15 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.03 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.12 Other | | 0.02819 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667025 -389.32663 -389.32663 -60.811834 -133.2322 -56.85165 7.6483518 -389.32663 0 1667100 -389.32695 -389.32695 0.50865498 -0.67307328 1.6217602 0.57727806 -389.32695 0 1667200 -389.32695 -389.32695 0.58876794 0.042956458 1.467715 0.25563234 -389.32695 0 1667300 -389.32695 -389.32695 0.0034700759 0.29369966 -0.16892155 -0.11436788 -389.32695 0 1667400 -389.32695 -389.32695 0.0052630092 -0.049106561 0.1796213 -0.11472571 -389.32695 0 1667500 -389.32695 -389.32695 -0.00072859978 -0.0020196787 -0.00031011728 0.00014399667 -389.32695 0 1667600 -389.32695 -389.32695 -1.0173158e-07 5.8730627e-06 4.7757111e-06 -1.0953969e-05 -389.32695 0 1667700 -389.32695 -389.32695 -3.1524255e-09 4.805898e-08 6.7380381e-08 -1.2489664e-07 -389.32695 0 1667767 -389.32695 -389.32695 -3.8929056e-10 1.6477863e-09 1.0525818e-09 -3.8682398e-09 -389.32695 0 Loop time of 0.563903 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.326634531 -389.326948581 -389.326948581 Force two-norm initial, final = 0.185666 1.05418e-11 Force max component initial, final = 0.160541 4.66038e-12 Final line search alpha, max atom move = 1 4.66038e-12 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48489 | 0.48489 | 0.48489 | 0.0 | 85.99 Neigh | 0.0072744 | 0.0072744 | 0.0072744 | 0.0 | 1.29 Comm | 0.017956 | 0.017956 | 0.017956 | 0.0 | 3.18 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.12 Other | | 0.05299 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667767 -389.3409 -389.3409 -79.987995 -114.86576 -56.508051 -68.590176 -389.3409 0 1667800 -389.34127 -389.34127 27.392985 22.808453 38.518569 20.851933 -389.34127 0 1667900 -389.34129 -389.34129 -0.024551359 -0.017567645 -0.033777146 -0.022309286 -389.34129 0 1668000 -389.34129 -389.34129 -0.010047387 -0.0029919698 -0.03139514 0.0042449497 -389.34129 0 1668100 -389.34129 -389.34129 -0.0018626735 -0.0030603217 -0.0019513054 -0.00057639345 -389.34129 0 1668200 -389.34129 -389.34129 -9.8523339e-05 -9.6887393e-05 -9.7846535e-05 -0.00010083609 -389.34129 0 1668300 -389.34129 -389.34129 1.3455736e-06 1.0134744e-06 1.6389199e-06 1.3843266e-06 -389.34129 0 1668400 -389.34129 -389.34129 -4.0903796e-10 -2.4776149e-09 1.7367911e-09 -4.8629011e-10 -389.34129 0 1668404 -389.34129 -389.34129 -7.3136413e-09 -1.1041542e-08 -1.185992e-08 9.6053852e-10 -389.34129 0 Loop time of 0.501744 on 1 procs for 637 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340899643 -389.341291665 -389.341291665 Force two-norm initial, final = 0.185625 2.01847e-11 Force max component initial, final = 0.138393 1.42862e-11 Final line search alpha, max atom move = 1 1.42862e-11 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42283 | 0.42283 | 0.42283 | 0.0 | 84.27 Neigh | 0.014657 | 0.014657 | 0.014657 | 0.0 | 2.92 Comm | 0.016625 | 0.016625 | 0.016625 | 0.0 | 3.31 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.03 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.12 Other | | 0.04686 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15439 ave 15439 max 15439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15439 Ave neighs/atom = 133.095 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668404 -389.35548 -389.35548 -84.790915 -104.74723 -50.868943 -98.756568 -389.35548 0 1668500 -389.35582 -389.35582 0.9342269 -3.5574512 -3.842833 10.202965 -389.35582 0 1668600 -389.35583 -389.35583 -0.12776504 0.036317088 -0.24189815 -0.17771404 -389.35583 0 1668700 -389.35583 -389.35583 -0.0091793265 0.030954501 -0.010599062 -0.047893419 -389.35583 0 1668800 -389.35583 -389.35583 0.015917048 0.055105065 0.07843895 -0.085792871 -389.35583 0 1668900 -389.35583 -389.35583 -5.3110843e-05 -6.752301e-05 -4.1658586e-05 -5.0150933e-05 -389.35583 0 1669000 -389.35583 -389.35583 -3.7952122e-07 -6.6241842e-07 -3.3704485e-07 -1.391004e-07 -389.35583 0 1669017 -389.35583 -389.35583 1.7604863e-09 -3.4122572e-10 5.2461365e-11 5.5702234e-09 -389.35583 0 Loop time of 0.531936 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.355478362 -389.355827311 -389.355827311 Force two-norm initial, final = 0.191503 4.66675e-11 Force max component initial, final = 0.126181 1.11463e-11 Final line search alpha, max atom move = 1 1.11463e-11 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42079 | 0.42079 | 0.42079 | 0.0 | 79.11 Neigh | 0.044393 | 0.044393 | 0.044393 | 0.0 | 8.35 Comm | 0.018299 | 0.018299 | 0.018299 | 0.0 | 3.44 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.03 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.11 Other | | 0.04774 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 106 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 : 1669017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669017 -389.36338 -389.36338 -36.051248 -24.015493 -35.005897 -49.132355 -389.36338 0 1669100 -389.36345 -389.36345 1.6194796 1.9754307 1.5329297 1.3500783 -389.36345 0 1669200 -389.36345 -389.36345 0.24351742 0.034817345 0.14861531 0.5471196 -389.36345 0 1669300 -389.36345 -389.36345 0.035828882 0.15208584 0.040539336 -0.085138526 -389.36345 0 1669400 -389.36345 -389.36345 0.038526653 0.080132308 -0.033278049 0.068725698 -389.36345 0 1669500 -389.36345 -389.36345 1.8759943e-06 -1.3946248e-06 6.7649748e-06 2.5763308e-07 -389.36345 0 1669600 -389.36345 -389.36345 1.1162296e-07 6.450334e-08 5.9887997e-08 2.1047753e-07 -389.36345 0 1669700 -389.36345 -389.36345 -1.4631205e-07 -2.9997544e-08 -3.1129256e-07 -9.7646052e-08 -389.36345 0 1669800 -389.36345 -389.36345 -1.0892137e-09 -1.7301641e-09 -2.8720179e-09 1.334541e-09 -389.36345 0 1669815 -389.36345 -389.36345 -2.5754682e-11 -4.4677886e-09 -4.3953096e-10 4.8300555e-09 -389.36345 0 Loop time of 0.621613 on 1 procs for 798 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36337669 -389.363447156 -389.363447156 Force two-norm initial, final = 0.0815899 1.00276e-11 Force max component initial, final = 0.059176 5.81744e-12 Final line search alpha, max atom move = 1 5.81744e-12 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53608 | 0.53608 | 0.53608 | 0.0 | 86.24 Neigh | 0.0052047 | 0.0052047 | 0.0052047 | 0.0 | 0.84 Comm | 0.018757 | 0.018757 | 0.018757 | 0.0 | 3.02 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.12 Other | | 0.06068 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669815 -389.35964 -389.35964 29.618452 72.290821 -17.257385 33.82192 -389.35964 0 1669900 -389.35967 -389.35967 -0.48873984 -0.20161523 -1.5483723 0.28376807 -389.35967 0 1670000 -389.35967 -389.35967 0.20499694 -0.02570029 -0.11455309 0.75524421 -389.35967 0 1670100 -389.35967 -389.35967 0.32116484 0.52701846 0.020865926 0.41561014 -389.35967 0 1670200 -389.35967 -389.35967 -0.011252109 0.0060968431 -0.023467682 -0.016385488 -389.35967 0 1670300 -389.35967 -389.35967 -7.0292688e-05 -0.0012135452 -0.0019180083 0.0029206754 -389.35967 0 1670400 -389.35967 -389.35967 9.6548269e-07 -2.0594299e-06 2.9170137e-06 2.0388643e-06 -389.35967 0 1670500 -389.35967 -389.35967 -1.8506778e-09 1.3718447e-08 -4.5782494e-08 2.6512013e-08 -389.35967 0 1670600 -389.35967 -389.35967 -4.2021689e-10 -9.7121232e-10 1.1275527e-09 -1.4169911e-09 -389.35967 0 1670681 -389.35967 -389.35967 5.668176e-10 -4.1967725e-10 6.1635385e-10 1.5037762e-09 -389.35967 0 Loop time of 0.644831 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359635067 -389.359672991 -389.359672991 Force two-norm initial, final = 0.0996755 2.42169e-12 Force max component initial, final = 0.087062 1.81106e-12 Final line search alpha, max atom move = 1 1.81106e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56273 | 0.56273 | 0.56273 | 0.0 | 87.27 Neigh | 0.0014629 | 0.0014629 | 0.0014629 | 0.0 | 0.23 Comm | 0.019027 | 0.019027 | 0.019027 | 0.0 | 2.95 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.12 Other | | 0.06072 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1670681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670681 -389.34201 -389.34201 82.954533 146.21809 -5.6360244 108.28153 -389.34201 0 1670700 -389.34235 -389.34235 -21.81143 -19.918868 -18.908292 -26.607131 -389.34235 0 1670800 -389.3424 -389.3424 -4.9842846 -5.2802278 -5.5788353 -4.0937906 -389.3424 0 1670900 -389.3424 -389.3424 -0.095205704 -0.4723134 -0.94751179 1.1342081 -389.3424 0 1671000 -389.3424 -389.3424 1.1085799 0.95058431 0.84463504 1.5305202 -389.3424 0 1671100 -389.3424 -389.3424 -0.045831968 -0.084771779 -0.12072348 0.067999353 -389.3424 0 1671200 -389.3424 -389.3424 -0.00081704243 0.00025363575 -0.00024980096 -0.0024549621 -389.3424 0 1671300 -389.3424 -389.3424 -4.0692029e-06 -1.2496142e-05 -2.9917727e-06 3.2803056e-06 -389.3424 0 1671400 -389.3424 -389.3424 1.6370094e-09 -1.1311588e-08 9.382762e-09 6.8398541e-09 -389.3424 0 1671500 -389.3424 -389.3424 -5.3534263e-08 -6.2485206e-08 1.4196992e-08 -1.1231457e-07 -389.3424 0 1671520 -389.3424 -389.3424 -3.4083772e-09 -6.6021463e-09 -4.6542791e-09 1.0312937e-09 -389.3424 0 Loop time of 0.681836 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342006995 -389.342398393 -389.342398393 Force two-norm initial, final = 0.226057 2.09355e-11 Force max component initial, final = 0.176105 7.95217e-12 Final line search alpha, max atom move = 1 7.95217e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56758 | 0.56758 | 0.56758 | 0.0 | 83.24 Neigh | 0.029523 | 0.029523 | 0.029523 | 0.0 | 4.33 Comm | 0.021225 | 0.021225 | 0.021225 | 0.0 | 3.11 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.11 Other | | 0.06257 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 65 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 : 1671520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671520 -389.31015 -389.31015 118.30461 182.86307 7.983434 164.06734 -389.31015 0 1671600 -389.31114 -389.31114 -3.3855242 -0.85002206 -4.832836 -4.4737147 -389.31114 0 1671700 -389.31115 -389.31115 -3.0439576 -3.0879936 -4.1923957 -1.8514836 -389.31115 0 1671800 -389.31115 -389.31115 -0.18783227 -0.4481149 0.45056122 -0.56594312 -389.31115 0 1671900 -389.31116 -389.31116 0.0066262257 -0.04649478 0.076009833 -0.0096363758 -389.31116 0 1672000 -389.31116 -389.31116 -0.0017284305 -0.002089579 -0.0016289878 -0.0014667248 -389.31116 0 1672042 -389.31116 -389.31116 -0.0010694287 -0.0015537318 -0.00013816211 -0.0015163923 -389.31116 0 Loop time of 0.402951 on 1 procs for 522 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 = -389.31014551 -389.311155993 -389.311155993 Force two-norm initial, final = 0.310929 2.62995e-06 Force max component initial, final = 0.220279 1.87194e-06 Final line search alpha, max atom move = 1 1.87194e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33697 | 0.33697 | 0.33697 | 0.0 | 83.63 Neigh | 0.016782 | 0.016782 | 0.016782 | 0.0 | 4.16 Comm | 0.012454 | 0.012454 | 0.012454 | 0.0 | 3.09 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.12 Other | | 0.03615 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672042 -389.26318 -389.26318 146.36002 185.57996 28.391325 225.10877 -389.26318 0 1672100 -389.26523 -389.26523 34.732481 64.556891 16.992728 22.647824 -389.26523 0 1672200 -389.26525 -389.26525 4.8613462 4.7228743 4.1693114 5.6918529 -389.26525 0 1672300 -389.26525 -389.26525 0.52402409 -0.5619327 -0.88339615 3.0174011 -389.26525 0 1672400 -389.26526 -389.26526 0.25487096 0.60732297 -0.036798785 0.19408869 -389.26526 0 1672500 -389.26526 -389.26526 0.001667644 -0.0051292684 0.015071413 -0.0049392125 -389.26526 0 1672600 -389.26526 -389.26526 0.008547543 0.007524347 0.0090449764 0.0090733054 -389.26526 0 1672700 -389.26526 -389.26526 -3.3934868e-06 -1.3345301e-05 -3.1650839e-06 6.3299243e-06 -389.26526 0 1672800 -389.26526 -389.26526 -2.1404918e-06 5.1909004e-06 -3.7576688e-06 -7.854707e-06 -389.26526 0 1672900 -389.26526 -389.26526 -2.05025e-09 3.1810178e-09 -3.4539635e-09 -5.8778043e-09 -389.26526 0 1672970 -389.26526 -389.26526 1.4354961e-09 3.1789603e-10 -3.3367806e-10 4.3222703e-09 -389.26526 0 Loop time of 0.726579 on 1 procs for 928 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 = -389.263184661 -389.26525936 -389.26525936 Force two-norm initial, final = 0.383111 6.25405e-12 Force max component initial, final = 0.271236 5.20801e-12 Final line search alpha, max atom move = 1 5.20801e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62472 | 0.62472 | 0.62472 | 0.0 | 85.98 Neigh | 0.010696 | 0.010696 | 0.010696 | 0.0 | 1.47 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 3.02 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.12 Other | | 0.06821 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672970 -389.20105 -389.20105 133.02547 116.86086 48.382348 233.8332 -389.20105 0 1673000 -389.204 -389.204 -11.791523 -15.702017 -19.739198 0.066647339 -389.204 0 1673100 -389.20411 -389.20411 -0.94565507 -1.0452241 -3.6462405 1.8544993 -389.20411 0 1673200 -389.20411 -389.20411 -0.12586692 -0.0027337841 -0.3280924 -0.046774575 -389.20411 0 1673300 -389.20411 -389.20411 -0.37390014 -0.65444888 -0.31418644 -0.1530651 -389.20411 0 1673400 -389.20411 -389.20411 0.0042950964 0.011399238 0.005944891 -0.0044588397 -389.20411 0 1673500 -389.20411 -389.20411 1.0907685e-06 1.5119582e-06 -1.2039242e-06 2.9642716e-06 -389.20411 0 1673600 -389.20411 -389.20411 1.3421374e-10 1.6033831e-09 -1.198759e-08 1.0786848e-08 -389.20411 0 1673700 -389.20411 -389.20411 -1.3824011e-09 3.1231176e-09 -1.9590856e-09 -5.3112352e-09 -389.20411 0 1673799 -389.20411 -389.20411 2.7940791e-10 4.1932664e-10 -7.8900788e-11 4.977979e-10 -389.20411 0 Loop time of 0.694926 on 1 procs for 829 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 = -389.201051676 -389.204110772 -389.204110772 Force two-norm initial, final = 0.374219 3.51751e-12 Force max component initial, final = 0.281827 1.16108e-12 Final line search alpha, max atom move = 1 1.16108e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56204 | 0.56204 | 0.56204 | 0.0 | 80.88 Neigh | 0.047655 | 0.047655 | 0.047655 | 0.0 | 6.86 Comm | 0.02228 | 0.02228 | 0.02228 | 0.0 | 3.21 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.11 Other | | 0.06201 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 116 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 : 1673799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673799 -389.12459 -389.12459 98.186078 14.842458 63.678206 216.03757 -389.12459 0 1673800 -389.12464 -389.12464 -142.83444 -176.18605 -151.51962 -100.79764 -389.12464 0 1673900 -389.12816 -389.12816 -1.1940695 -1.348018 -1.3325929 -0.90159756 -389.12816 0 1674000 -389.12817 -389.12817 -1.0050339 -1.0822417 -1.131569 -0.80129116 -389.12817 0 1674100 -389.12817 -389.12817 -0.37779762 -0.40623004 -0.83039943 0.10323661 -389.12817 0 1674200 -389.12817 -389.12817 0.00068547972 -0.0018680543 -0.015487039 0.019411532 -389.12817 0 1674300 -389.12817 -389.12817 0.0076443428 0.0091704031 0.0022029804 0.011559645 -389.12817 0 1674400 -389.12817 -389.12817 3.0195858e-05 -0.0015643338 0.0003695382 0.0012853832 -389.12817 0 1674460 -389.12817 -389.12817 -2.315636e-05 -3.7487745e-05 2.3248634e-06 -3.4306197e-05 -389.12817 0 Loop time of 0.53183 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.124586224 -389.128166401 -389.128166401 Force two-norm initial, final = 0.348944 6.77214e-08 Force max component initial, final = 0.260443 4.52107e-08 Final line search alpha, max atom move = 1 4.52107e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4453 | 0.4453 | 0.4453 | 0.0 | 83.73 Neigh | 0.020801 | 0.020801 | 0.020801 | 0.0 | 3.91 Comm | 0.016541 | 0.016541 | 0.016541 | 0.0 | 3.11 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.11 Other | | 0.04845 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674460 -389.03598 -389.03598 111.86529 -35.647359 90.340673 280.90255 -389.03598 0 1674500 -389.04028 -389.04028 -1.2471737 2.0362941 -2.5513034 -3.2265117 -389.04028 0 1674600 -389.04034 -389.04034 0.082994783 -1.1973845 0.08714973 1.3592191 -389.04034 0 1674700 -389.04034 -389.04034 0.85625199 1.2442366 -0.22267193 1.5471913 -389.04034 0 1674800 -389.04034 -389.04034 0.75662506 0.75704225 0.86111579 0.65171715 -389.04034 0 1674900 -389.04034 -389.04034 -0.0033502007 0.021364239 -0.023000776 -0.0084140653 -389.04034 0 1674960 -389.04034 -389.04034 -1.0333066e-07 8.6613098e-06 5.7812226e-06 -1.4752524e-05 -389.04034 0 Loop time of 0.405862 on 1 procs for 500 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 = -389.035979931 -389.040338596 -389.040338596 Force two-norm initial, final = 0.430497 9.77512e-08 Force max component initial, final = 0.338707 2.51296e-08 Final line search alpha, max atom move = 1 2.51296e-08 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33609 | 0.33609 | 0.33609 | 0.0 | 82.81 Neigh | 0.020016 | 0.020016 | 0.020016 | 0.0 | 4.93 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 3.11 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.11 Other | | 0.03659 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674960 -388.94174 -388.94174 171.91294 2.5891664 112.06767 401.08199 -388.94174 0 1675000 -388.94678 -388.94678 -5.5087456 -10.03066 -6.1735764 -0.32200047 -388.94678 0 1675100 -388.94695 -388.94695 -0.94372595 -0.76035508 -1.0462149 -1.0246079 -388.94695 0 1675200 -388.94695 -388.94695 -1.6169501 -1.240936 -1.8479943 -1.76192 -388.94695 0 1675300 -388.94695 -388.94695 -0.18316678 -0.757882 -0.15874336 0.36712502 -388.94695 0 1675400 -388.94695 -388.94695 -0.02011624 -0.020800693 -0.020034593 -0.019513435 -388.94695 0 1675475 -388.94695 -388.94695 2.2881645e-05 -0.005746685 0.0024220404 0.0033932895 -388.94695 0 Loop time of 0.429399 on 1 procs for 515 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.941739115 -388.946947115 -388.946947115 Force two-norm initial, final = 0.559753 9.11815e-06 Force max component initial, final = 0.483733 6.93519e-06 Final line search alpha, max atom move = 1 6.93519e-06 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34707 | 0.34707 | 0.34707 | 0.0 | 80.83 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 6.68 Comm | 0.014015 | 0.014015 | 0.014015 | 0.0 | 3.26 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.11 Other | | 0.03907 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 76 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675475 -388.85 -388.85 225.00691 54.722016 121.29637 499.00235 -388.85 0 1675500 -388.85552 -388.85552 1.9943206 -20.441484 -3.440057 29.864502 -388.85552 0 1675600 -388.85585 -388.85585 6.8226977 25.990117 -23.898952 18.376929 -388.85585 0 1675700 -388.85587 -388.85587 -1.2482244 -0.77854679 -0.89192115 -2.0742052 -388.85587 0 1675800 -388.85587 -388.85587 -0.47006777 -0.95957144 -1.064915 0.61428315 -388.85587 0 1675900 -388.85587 -388.85587 -0.1495389 0.079875345 -0.0056996495 -0.5227924 -388.85587 0 1676000 -388.85587 -388.85587 -0.0049946776 -0.089188672 -0.07639617 0.15060081 -388.85587 0 1676100 -388.85587 -388.85587 -0.026491548 -0.02789433 -0.027944353 -0.023635959 -388.85587 0 1676200 -388.85587 -388.85587 -9.4300871e-06 0.00027948333 -0.00016748967 -0.00014028392 -388.85587 0 1676300 -388.85587 -388.85587 2.131661e-07 -3.2476988e-06 4.1894079e-06 -3.022108e-07 -388.85587 0 1676332 -388.85587 -388.85587 -8.5333124e-08 2.365344e-08 -1.8119992e-07 -9.8452888e-08 -388.85587 0 Loop time of 0.693852 on 1 procs for 857 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.8499995 -388.855868039 -388.855868039 Force two-norm initial, final = 0.669371 2.53472e-10 Force max component initial, final = 0.602059 2.18706e-10 Final line search alpha, max atom move = 1 2.18706e-10 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57811 | 0.57811 | 0.57811 | 0.0 | 83.32 Neigh | 0.030054 | 0.030054 | 0.030054 | 0.0 | 4.33 Comm | 0.021521 | 0.021521 | 0.021521 | 0.0 | 3.10 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.03 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.11 Other | | 0.0632 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676332 -388.76697 -388.76697 218.55446 58.30876 100.27148 497.08315 -388.76697 0 1676400 -388.77254 -388.77254 -0.44100561 -5.2593708 -11.509684 15.446038 -388.77254 0 1676500 -388.77261 -388.77261 -0.018854755 0.01271723 3.7536871 -3.8229686 -388.77261 0 1676600 -388.77261 -388.77261 -2.5866323 -1.9919749 -2.8581234 -2.9097986 -388.77261 0 1676700 -388.77261 -388.77261 0.19448223 0.18441851 0.16918414 0.22984404 -388.77261 0 1676800 -388.77261 -388.77261 -0.014118534 0.031204156 -0.05483769 -0.01872207 -388.77261 0 1676900 -388.77261 -388.77261 -0.0024648016 -0.025348107 0.01104447 0.0069092323 -388.77261 0 1677000 -388.77261 -388.77261 -0.00065570092 -0.0005651049 -0.0018110227 0.00040902486 -388.77261 0 1677100 -388.77261 -388.77261 -6.3056732e-07 -1.3158931e-06 -1.1707473e-06 5.949385e-07 -388.77261 0 1677200 -388.77261 -388.77261 3.1672948e-08 2.7711484e-08 3.6272324e-08 3.1035037e-08 -388.77261 0 1677300 -388.77261 -388.77261 3.104162e-09 5.0700932e-10 4.0491114e-09 4.7563652e-09 -388.77261 0 1677303 -388.77261 -388.77261 -1.9759326e-09 -4.4171515e-10 -2.4869349e-09 -2.9991479e-09 -388.77261 0 Loop time of 0.785234 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.766971015 -388.77261487 -388.77261487 Force two-norm initial, final = 0.656981 5.06895e-12 Force max component initial, final = 0.600046 3.62018e-12 Final line search alpha, max atom move = 1 3.62018e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62913 | 0.62913 | 0.62913 | 0.0 | 80.12 Neigh | 0.061685 | 0.061685 | 0.061685 | 0.0 | 7.86 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 3.23 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.03 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.10 Other | | 0.06803 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677303 -388.69516 -388.69516 201.1387 62.001021 76.361525 465.05354 -388.69516 0 1677400 -388.7009 -388.7009 14.663217 15.252128 14.053438 14.684084 -388.7009 0 1677500 -388.70091 -388.70091 2.0767487 2.0976392 1.2090323 2.9235745 -388.70091 0 1677600 -388.70091 -388.70091 0.019805719 0.014123049 0.025056165 0.020237943 -388.70091 0 1677700 -388.70091 -388.70091 7.1282868e-06 -0.0005345693 -0.00022035764 0.0007763118 -388.70091 0 1677707 -388.70091 -388.70091 5.1494854e-05 0.00022971389 0.00016836131 -0.00024359063 -388.70091 0 Loop time of 0.362498 on 1 procs for 404 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.695160306 -388.700910539 -388.700910539 Force two-norm initial, final = 0.612344 4.6391e-07 Force max component initial, final = 0.561679 2.94186e-07 Final line search alpha, max atom move = 1 2.94186e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27611 | 0.27611 | 0.27611 | 0.0 | 76.17 Neigh | 0.042628 | 0.042628 | 0.042628 | 0.0 | 11.76 Comm | 0.012307 | 0.012307 | 0.012307 | 0.0 | 3.40 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.02 Modify | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.10 Other | | 0.03101 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 94 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677707 -388.64029 -388.64029 256.1186 178.68934 88.050091 501.61637 -388.64029 0 1677800 -388.64835 -388.64835 14.642577 12.24396 16.99926 14.684511 -388.64835 0 1677900 -388.64842 -388.64842 1.1114448 1.0079853 1.2920774 1.0342718 -388.64842 0 1678000 -388.64842 -388.64842 0.51187717 0.84160587 0.89091833 -0.19689267 -388.64842 0 1678100 -388.64842 -388.64842 -1.3494086 -1.5531142 -1.2121138 -1.2829979 -388.64842 0 1678200 -388.64842 -388.64842 -0.033406662 -0.39399755 -0.1414299 0.43520747 -388.64842 0 1678300 -388.64842 -388.64842 -0.00081775598 -0.00094063152 0.0011527514 -0.0026653878 -388.64842 0 1678400 -388.64842 -388.64842 -0.00047863787 -0.0004688269 -0.00051207265 -0.00045501407 -388.64842 0 1678500 -388.64842 -388.64842 -5.3986928e-10 -1.3404492e-06 -5.6878788e-07 1.9076174e-06 -388.64842 0 1678582 -388.64842 -388.64842 1.7373989e-08 1.5446677e-08 1.7942219e-08 1.873307e-08 -388.64842 0 Loop time of 0.709698 on 1 procs for 875 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 = -388.640294314 -388.648422124 -388.648422124 Force two-norm initial, final = 0.686047 3.67671e-11 Force max component initial, final = 0.606207 2.26385e-11 Final line search alpha, max atom move = 1 2.26385e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57692 | 0.57692 | 0.57692 | 0.0 | 81.29 Neigh | 0.045759 | 0.045759 | 0.045759 | 0.0 | 6.45 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 3.19 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.12 Other | | 0.06338 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678582 -388.61255 -388.61255 291.64052 311.12172 115.80958 447.99025 -388.61255 0 1678600 -388.61811 -388.61811 192.00066 196.06141 182.97427 196.96628 -388.61811 0 1678700 -388.62067 -388.62067 0.72253063 1.316517 0.022332224 0.82874272 -388.62067 0 1678800 -388.62068 -388.62068 1.4379394 1.9148784 1.5149413 0.88399861 -388.62068 0 1678900 -388.62068 -388.62068 0.2765251 0.1953257 0.72633011 -0.092080499 -388.62068 0 1679000 -388.62069 -388.62069 1.5453118 2.2904239 0.8648582 1.4806533 -388.62069 0 1679100 -388.62069 -388.62069 0.54962474 0.38185104 0.89757102 0.36945215 -388.62069 0 1679200 -388.62069 -388.62069 0.012617829 0.041466655 -0.03820151 0.034588341 -388.62069 0 1679300 -388.62069 -388.62069 -0.0004501747 -0.013961857 -0.024958484 0.037569817 -388.62069 0 1679362 -388.62069 -388.62069 -1.1218035e-06 0.00024042167 -0.00032560321 8.1816134e-05 -388.62069 0 Loop time of 0.627109 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.612554548 -388.620686278 -388.620686278 Force two-norm initial, final = 0.698138 5.61718e-07 Force max component initial, final = 0.541934 3.94421e-07 Final line search alpha, max atom move = 1 3.94421e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50837 | 0.50837 | 0.50837 | 0.0 | 81.07 Neigh | 0.04146 | 0.04146 | 0.04146 | 0.0 | 6.61 Comm | 0.020032 | 0.020032 | 0.020032 | 0.0 | 3.19 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.11 Other | | 0.05642 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15394 ave 15394 max 15394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15394 Ave neighs/atom = 132.707 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679362 -388.60644 -388.60644 268.506 352.35139 115.35341 337.81319 -388.60644 0 1679400 -388.61012 -388.61012 -17.887082 -15.864662 -17.422485 -20.374098 -388.61012 0 1679500 -388.61062 -388.61062 -6.0425784 0.79941536 -7.1156178 -11.811533 -388.61062 0 1679600 -388.6108 -388.6108 -1.8969451 -2.9148161 -3.7060851 0.93006598 -388.6108 0 1679700 -388.61082 -388.61082 1.4785446 3.7718079 -0.18823581 0.85206177 -388.61082 0 1679800 -388.61083 -388.61083 0.061055451 0.067718683 0.069499105 0.045948566 -388.61083 0 1679900 -388.61083 -388.61083 -0.020869457 -0.018047623 -0.028772681 -0.015788066 -388.61083 0 1680000 -388.61083 -388.61083 -0.0023448983 -0.0025240798 -0.0020739879 -0.0024366272 -388.61083 0 1680100 -388.61083 -388.61083 0.00019162514 0.00020729825 0.00020355947 0.00016401769 -388.61083 0 1680165 -388.61083 -388.61083 -4.5832193e-09 8.9354747e-09 7.2790516e-09 -2.9964184e-08 -388.61083 0 Loop time of 0.707244 on 1 procs for 803 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -388.606440475 -388.610826415 -388.610826415 Force two-norm initial, final = 0.620036 4.36794e-10 Force max component initial, final = 0.426745 1.1128e-10 Final line search alpha, max atom move = 0.5 5.56398e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54421 | 0.54421 | 0.54421 | 0.0 | 76.95 Neigh | 0.077556 | 0.077556 | 0.077556 | 0.0 | 10.97 Comm | 0.023781 | 0.023781 | 0.023781 | 0.0 | 3.36 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.10 Other | | 0.06082 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 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 : 1680165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680165 -388.60712 -388.60712 184.58152 278.26366 75.716631 199.76425 -388.60712 0 1680200 -388.60834 -388.60834 -39.210473 -17.127979 -63.775833 -36.727609 -388.60834 0 1680300 -388.60856 -388.60856 2.5265215 2.596998 2.7130742 2.2694925 -388.60856 0 1680400 -388.60856 -388.60856 1.582651 1.1738348 1.4795283 2.0945899 -388.60856 0 1680500 -388.60856 -388.60856 0.16929094 0.33700834 0.40394301 -0.23307853 -388.60856 0 1680600 -388.60856 -388.60856 -0.01011874 -0.026162764 0.087493641 -0.091687098 -388.60856 0 1680700 -388.60856 -388.60856 -0.0013382821 0.0075091582 -0.01600503 0.004481025 -388.60856 0 1680800 -388.60856 -388.60856 -0.0040158739 -0.0087350031 -0.0014237395 -0.0018888791 -388.60856 0 1680900 -388.60856 -388.60856 0.00021387342 0.00024683016 0.00017069772 0.00022409237 -388.60856 0 1681000 -388.60856 -388.60856 -9.6283368e-09 1.5055026e-06 -1.4419531e-06 -9.2434513e-08 -388.60856 0 Loop time of 0.663997 on 1 procs for 835 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 = -388.607119278 -388.608560682 -388.608560682 Force two-norm initial, final = 0.4307 2.56116e-09 Force max component initial, final = 0.337339 1.8258e-09 Final line search alpha, max atom move = 1 1.8258e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56382 | 0.56382 | 0.56382 | 0.0 | 84.91 Neigh | 0.015702 | 0.015702 | 0.015702 | 0.0 | 2.36 Comm | 0.020707 | 0.020707 | 0.020707 | 0.0 | 3.12 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.11 Other | | 0.06288 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 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 : 1681000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681000 -388.60783 -388.60783 84.969095 143.28571 29.09642 82.525154 -388.60783 0 1681100 -388.60808 -388.60808 -3.7043081 -4.6554832 -3.3124945 -3.1449468 -388.60808 0 1681200 -388.60808 -388.60808 -0.5064782 -0.97193523 0.17830382 -0.72580319 -388.60808 0 1681300 -388.60808 -388.60808 -0.18570457 0.24177412 -0.030484214 -0.76840362 -388.60808 0 1681400 -388.60808 -388.60808 0.0075005482 -0.16972365 0.097575006 0.094650286 -388.60808 0 1681500 -388.60808 -388.60808 -9.8382517e-05 0.0089166616 -0.015464955 0.0062531456 -388.60808 0 1681600 -388.60808 -388.60808 -0.00099377338 -0.02941129 0.0008792247 0.025550745 -388.60808 0 1681700 -388.60808 -388.60808 0.00058397754 -0.006995185 0.004304448 0.0044426697 -388.60808 0 1681800 -388.60808 -388.60808 -4.9651197e-07 -2.7157591e-05 2.123403e-05 4.4340243e-06 -388.60808 0 1681900 -388.60808 -388.60808 4.0883415e-08 4.1959088e-08 5.672212e-08 2.3969036e-08 -388.60808 0 1681986 -388.60808 -388.60808 -8.0215523e-09 -1.4552835e-09 -8.7104336e-09 -1.389894e-08 -388.60808 0 Loop time of 0.765527 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607834656 -388.608084823 -388.608084823 Force two-norm initial, final = 0.205403 2.17529e-11 Force max component initial, final = 0.173807 1.68605e-11 Final line search alpha, max atom move = 1 1.68605e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65493 | 0.65493 | 0.65493 | 0.0 | 85.55 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 1.49 Comm | 0.023396 | 0.023396 | 0.023396 | 0.0 | 3.06 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.03 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.12 Other | | 0.07466 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1681986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681986 -388.60813 -388.60813 -16.709061 -20.354879 -14.081526 -15.690777 -388.60813 0 1682000 -388.60814 -388.60814 0.17366356 -0.44171028 0.51396283 0.44873814 -388.60814 0 1682100 -388.60814 -388.60814 -0.33160767 -0.321339 -0.26716348 -0.40632052 -388.60814 0 1682200 -388.60814 -388.60814 0.32783601 0.40970593 0.58645791 -0.012655804 -388.60814 0 1682300 -388.60814 -388.60814 -0.029870928 0.052272921 0.063679334 -0.20556504 -388.60814 0 1682400 -388.60814 -388.60814 0.098191224 0.11238349 0.074178266 0.10801191 -388.60814 0 1682500 -388.60814 -388.60814 2.5210502e-05 7.8672304e-05 -6.742591e-05 6.4385113e-05 -388.60814 0 1682600 -388.60814 -388.60814 1.3017457e-07 2.4366211e-07 6.8162826e-08 7.8698769e-08 -388.60814 0 1682700 -388.60814 -388.60814 5.5766217e-09 -8.5812677e-09 -9.6350048e-10 2.6274633e-08 -388.60814 0 1682727 -388.60814 -388.60814 -3.2075307e-09 3.0340209e-09 -1.2142149e-08 -5.1446401e-10 -388.60814 0 Loop time of 0.554624 on 1 procs for 741 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 = -388.608132414 -388.608141501 -388.608141501 Force two-norm initial, final = 0.0359151 1.6432e-11 Force max component initial, final = 0.0246971 1.47316e-11 Final line search alpha, max atom move = 1 1.47316e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48041 | 0.48041 | 0.48041 | 0.0 | 86.62 Neigh | 0.0017922 | 0.0017922 | 0.0017922 | 0.0 | 0.32 Comm | 0.017847 | 0.017847 | 0.017847 | 0.0 | 3.22 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.03 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.12 Other | | 0.05375 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682727 -388.60842 -388.60842 -116.52087 -178.07001 -57.608853 -113.88375 -388.60842 0 1682800 -388.60889 -388.60889 2.2274421 5.0794029 9.472526 -7.8696025 -388.60889 0 1682900 -388.6089 -388.6089 -0.55219652 -2.6543298 0.23562362 0.7621166 -388.6089 0 1683000 -388.6089 -388.6089 -0.90687023 -0.78497409 -0.88002461 -1.055612 -388.6089 0 1683100 -388.6089 -388.6089 0.031635922 0.16112044 0.077837383 -0.14405006 -388.6089 0 1683200 -388.6089 -388.6089 0.018889437 -0.0046211617 0.06697918 -0.0056897057 -388.6089 0 1683300 -388.6089 -388.6089 0.10867441 0.095117536 0.11352775 0.11737794 -388.6089 0 1683400 -388.6089 -388.6089 0.025757562 0.089654795 0.11233244 -0.12471455 -388.6089 0 1683500 -388.6089 -388.6089 0.0070397287 0.009666968 0.0064863255 0.0049658926 -388.6089 0 1683600 -388.6089 -388.6089 -3.7540069e-06 -7.5175695e-05 6.9900205e-06 5.6923654e-05 -388.6089 0 1683700 -388.6089 -388.6089 -4.136593e-06 1.3101824e-07 -3.769014e-06 -8.7717833e-06 -388.6089 0 1683800 -388.6089 -388.6089 -8.3554806e-07 -3.7817931e-06 1.9725978e-06 -6.9744884e-07 -388.6089 0 1683900 -388.6089 -388.6089 1.4574692e-08 -1.1410652e-08 3.1007934e-08 2.4126795e-08 -388.6089 0 1684000 -388.6089 -388.6089 1.3314526e-08 1.8172501e-08 1.1339392e-08 1.0431685e-08 -388.6089 0 1684100 -388.6089 -388.6089 -1.1241328e-09 -1.4551636e-09 -2.9551232e-09 1.0378884e-09 -388.6089 0 1684184 -388.6089 -388.6089 2.2380775e-09 5.5215152e-09 -1.3380658e-09 2.5307829e-09 -388.6089 0 Loop time of 1.08329 on 1 procs for 1457 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60841824 -388.608904361 -388.608904361 Force two-norm initial, final = 0.268298 8.65304e-12 Force max component initial, final = 0.216046 6.69753e-12 Final line search alpha, max atom move = 1 6.69753e-12 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92703 | 0.92703 | 0.92703 | 0.0 | 85.58 Neigh | 0.016751 | 0.016751 | 0.016751 | 0.0 | 1.55 Comm | 0.035059 | 0.035059 | 0.035059 | 0.0 | 3.24 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.12 Other | | 0.1029 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15380 ave 15380 max 15380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15380 Ave neighs/atom = 132.586 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684184 -388.61067 -388.61067 -196.04543 -277.67135 -104.2253 -206.23963 -388.61067 0 1684200 -388.61182 -388.61182 -18.774684 -32.927272 -14.697523 -8.6992563 -388.61182 0 1684300 -388.6124 -388.6124 -21.559062 -16.756106 4.5759097 -52.49699 -388.6124 0 1684400 -388.61243 -388.61243 -0.83395351 -0.60504525 -2.0271814 0.13036607 -388.61243 0 1684500 -388.61244 -388.61244 -1.5369537 -0.10212658 -3.4299018 -1.0788328 -388.61244 0 1684600 -388.61244 -388.61244 -0.89934321 -1.4167083 -1.201305 -0.080016303 -388.61244 0 1684700 -388.61244 -388.61244 -0.42619179 -0.59121914 -0.62114326 -0.066212969 -388.61244 0 1684800 -388.61244 -388.61244 -0.11295469 -0.12800766 -0.12977113 -0.081085268 -388.61244 0 1684900 -388.61244 -388.61244 0.0015617339 0.0042990858 0.0055906732 -0.0052045574 -388.61244 0 1684912 -388.61244 -388.61244 -0.0007284546 0.023760525 0.00077972493 -0.026725614 -388.61244 0 Loop time of 0.607363 on 1 procs for 728 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.610673865 -388.612442052 -388.612442052 Force two-norm initial, final = 0.444022 5.48003e-05 Force max component initial, final = 0.336767 3.24101e-05 Final line search alpha, max atom move = 1 3.24101e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46905 | 0.46905 | 0.46905 | 0.0 | 77.23 Neigh | 0.063497 | 0.063497 | 0.063497 | 0.0 | 10.45 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 3.56 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.11 Other | | 0.0524 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 Neighbor list builds = 160 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684912 -388.62039 -388.62039 -239.55983 -290.13748 -149.97027 -278.57173 -388.62039 0 1685000 -388.62429 -388.62429 10.069788 26.759766 3.5547658 -0.10516747 -388.62429 0 1685100 -388.62432 -388.62432 -3.9933387 -5.2828713 -4.4456177 -2.2515271 -388.62432 0 1685200 -388.62432 -388.62432 -0.072864806 -0.19002114 -0.30747785 0.27890457 -388.62432 0 1685300 -388.62432 -388.62432 -0.21683114 -0.19935076 -0.29154644 -0.15959623 -388.62432 0 1685400 -388.62432 -388.62432 0.0015263816 0.0034466273 0.0055538665 -0.0044213491 -388.62432 0 1685500 -388.62432 -388.62432 0.00085259829 0.0006329081 0.0010645875 0.00086029931 -388.62432 0 1685558 -388.62432 -388.62432 -0.00035249671 -0.00034205244 -0.00042356797 -0.0002918697 -388.62432 0 Loop time of 0.561766 on 1 procs for 646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.620391456 -388.624323941 -388.624323941 Force two-norm initial, final = 0.532699 1.03386e-06 Force max component initial, final = 0.351655 5.12887e-07 Final line search alpha, max atom move = 1 5.12887e-07 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43459 | 0.43459 | 0.43459 | 0.0 | 77.36 Neigh | 0.057336 | 0.057336 | 0.057336 | 0.0 | 10.21 Comm | 0.019725 | 0.019725 | 0.019725 | 0.0 | 3.51 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.11 Other | | 0.04939 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 Neighbor list builds = 126 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685558 -388.64552 -388.64552 -247.48943 -224.73631 -166.96283 -350.76916 -388.64552 0 1685600 -388.65227 -388.65227 16.240774 11.310727 12.788036 24.62356 -388.65227 0 1685700 -388.65331 -388.65331 2.8991437 -7.0408718 -10.417913 26.156216 -388.65331 0 1685800 -388.65336 -388.65336 -8.9945799 -5.1866023 -4.2969412 -17.500196 -388.65336 0 1685900 -388.65337 -388.65337 -0.27695662 2.2818017 2.3375226 -5.4501942 -388.65337 0 1686000 -388.65337 -388.65337 -1.2960967 -0.86787537 -2.4399995 -0.58041538 -388.65337 0 1686100 -388.65337 -388.65337 -0.12839117 -0.21976845 -0.12432451 -0.04108056 -388.65337 0 1686200 -388.65337 -388.65337 -0.13024204 0.0014757575 -0.20239813 -0.18980376 -388.65337 0 1686300 -388.65337 -388.65337 -0.099223946 -0.078271757 -0.1138879 -0.10551218 -388.65337 0 1686400 -388.65337 -388.65337 -0.00032859347 -0.00026424837 -0.00055658892 -0.0001649431 -388.65337 0 1686500 -388.65337 -388.65337 -1.0737191e-06 -2.485747e-06 5.4145808e-05 -5.4881218e-05 -388.65337 0 1686600 -388.65337 -388.65337 8.3486742e-07 7.2514424e-07 6.8272106e-07 1.096737e-06 -388.65337 0 1686700 -388.65337 -388.65337 2.7510472e-08 6.0171423e-08 -1.3386945e-08 3.5746937e-08 -388.65337 0 1686724 -388.65337 -388.65337 7.0134679e-11 6.7714384e-09 -1.7158498e-10 -6.3894494e-09 -388.65337 0 Loop time of 1.06893 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645515711 -388.653372923 -388.653372923 Force two-norm initial, final = 0.566153 1.56768e-11 Force max component initial, final = 0.424755 8.18959e-12 Final line search alpha, max atom move = 1 8.18959e-12 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76969 | 0.76969 | 0.76969 | 0.0 | 72.01 Neigh | 0.17133 | 0.17133 | 0.17133 | 0.0 | 16.03 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 3.73 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.10 Other | | 0.08668 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 396 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686724 -388.69881 -388.69881 -272.09069 -158.03537 -150.11992 -508.11678 -388.69881 0 1686800 -388.70885 -388.70885 -77.568956 -108.9085 -109.01379 -14.784585 -388.70885 0 1686900 -388.70994 -388.70994 -30.831672 -63.019042 -56.0654 26.589425 -388.70994 0 1687000 -388.71073 -388.71073 -4.8533038 -14.011601 -11.673381 11.12507 -388.71073 0 1687100 -388.71076 -388.71076 4.1347284 5.3361847 5.1078829 1.9601174 -388.71076 0 1687200 -388.71077 -388.71077 0.25924087 0.3712683 0.20827245 0.19818187 -388.71077 0 1687283 -388.71077 -388.71077 -0.016624113 -0.017178141 -0.018091068 -0.014603131 -388.71077 0 Loop time of 0.623017 on 1 procs for 559 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 = -388.698807639 -388.71076549 -388.71076549 Force two-norm initial, final = 0.697674 4.97959e-05 Force max component initial, final = 0.614515 2.1849e-05 Final line search alpha, max atom move = 1 2.1849e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36843 | 0.36843 | 0.36843 | 0.0 | 59.14 Neigh | 0.18589 | 0.18589 | 0.18589 | 0.0 | 29.84 Comm | 0.026069 | 0.026069 | 0.026069 | 0.0 | 4.18 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.01 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.042 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15427 ave 15427 max 15427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15427 Ave neighs/atom = 132.991 Neighbor list builds = 458 Dangerous builds = 364 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687283 -388.78372 -388.78372 -272.56568 -81.864705 -122.03221 -613.80014 -388.78372 0 1687300 -388.79021 -388.79021 -50.125844 -215.27145 -164.08768 228.9816 -388.79021 0 1687400 -388.79295 -388.79295 1.8701614 2.2450696 1.6668805 1.6985339 -388.79295 0 1687500 -388.79296 -388.79296 2.7704587 4.2155874 2.316271 1.7795178 -388.79296 0 1687600 -388.79296 -388.79296 0.44498042 0.3044041 0.83549308 0.19504408 -388.79296 0 1687700 -388.79296 -388.79296 0.013665372 -0.062465399 0.055748491 0.047713024 -388.79296 0 1687800 -388.79296 -388.79296 0.00021063821 0.00023245847 0.0016851877 -0.0012857315 -388.79296 0 1687900 -388.79296 -388.79296 4.6178398e-06 8.0491255e-06 2.6415441e-06 3.1628498e-06 -388.79296 0 1688000 -388.79296 -388.79296 -1.1681324e-07 -4.5798442e-07 9.7664814e-09 9.7778217e-08 -388.79296 0 1688028 -388.79296 -388.79296 4.780002e-08 3.1398121e-07 -4.4621031e-07 2.7562916e-07 -388.79296 0 Loop time of 0.642375 on 1 procs for 745 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.783724132 -388.792957757 -388.792957757 Force two-norm initial, final = 0.792933 7.42492e-10 Force max component initial, final = 0.741352 5.38429e-10 Final line search alpha, max atom move = 1 5.38429e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49654 | 0.49654 | 0.49654 | 0.0 | 77.30 Neigh | 0.066636 | 0.066636 | 0.066636 | 0.0 | 10.37 Comm | 0.022623 | 0.022623 | 0.022623 | 0.0 | 3.52 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.03 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.11 Other | | 0.05574 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 149 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 : 1688028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688028 -388.88446 -388.88446 -298.84125 -83.308417 -131.72692 -681.48843 -388.88446 0 1688100 -388.89312 -388.89312 15.672825 31.501721 40.012406 -24.495653 -388.89312 0 1688200 -388.89324 -388.89324 -1.3311502 -7.5685612 12.790691 -9.2155802 -388.89324 0 1688300 -388.89324 -388.89324 0.45232145 0.46839743 0.84874035 0.039826578 -388.89324 0 1688400 -388.89324 -388.89324 -0.097802336 -0.068053451 -0.16080095 -0.064552602 -388.89324 0 1688500 -388.89324 -388.89324 -0.03190793 1.5532239e-05 -0.011090135 -0.084649187 -388.89324 0 1688600 -388.89324 -388.89324 -0.30728078 -0.27951629 -0.28458976 -0.3577363 -388.89324 0 1688659 -388.89324 -388.89324 0.049642833 0.07088919 0.055870034 0.022169275 -388.89324 0 Loop time of 0.54468 on 1 procs for 631 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884460085 -388.893244634 -388.893244634 Force two-norm initial, final = 0.877997 0.000134502 Force max component initial, final = 0.822361 8.54576e-05 Final line search alpha, max atom move = 1 8.54576e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42681 | 0.42681 | 0.42681 | 0.0 | 78.36 Neigh | 0.050099 | 0.050099 | 0.050099 | 0.0 | 9.20 Comm | 0.018976 | 0.018976 | 0.018976 | 0.0 | 3.48 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.11 Other | | 0.04808 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 118 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688659 -388.99838 -388.99838 -315.24274 -79.424793 -136.50836 -729.79506 -388.99838 0 1688700 -389.00678 -389.00678 16.852885 -51.936523 -16.777946 119.27312 -389.00678 0 1688800 -389.00732 -389.00732 0.69526168 10.568849 -11.663604 3.18054 -389.00732 0 1688900 -389.00733 -389.00733 -0.39882974 0.13740141 -0.91312241 -0.42076822 -389.00733 0 1689000 -389.00733 -389.00733 -0.5565659 -0.75691887 -0.56773716 -0.34504165 -389.00733 0 1689100 -389.00733 -389.00733 0.064751149 0.44027781 0.20798279 -0.45400716 -389.00733 0 1689200 -389.00733 -389.00733 0.055642303 0.13157069 0.014234611 0.021121611 -389.00733 0 1689300 -389.00733 -389.00733 0.0054255703 0.036122476 -0.017407038 -0.0024387266 -389.00733 0 1689400 -389.00733 -389.00733 0.076180304 0.076907606 0.070420144 0.081213164 -389.00733 0 1689500 -389.00733 -389.00733 1.4245507e-06 1.5226738e-05 -6.4917247e-06 -4.4613608e-06 -389.00733 0 1689600 -389.00733 -389.00733 1.5033938e-07 1.234931e-07 1.370483e-07 1.9047675e-07 -389.00733 0 1689636 -389.00733 -389.00733 -3.2590051e-08 -2.6196767e-08 -2.9636419e-08 -4.1936969e-08 -389.00733 0 Loop time of 0.821496 on 1 procs for 977 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 = -388.998376938 -389.007326744 -389.007326744 Force two-norm initial, final = 0.939767 9.10136e-11 Force max component initial, final = 0.879989 5.05791e-11 Final line search alpha, max atom move = 1 5.05791e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66636 | 0.66636 | 0.66636 | 0.0 | 81.12 Neigh | 0.050581 | 0.050581 | 0.050581 | 0.0 | 6.16 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 3.26 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.13 Other | | 0.07658 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 119 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 : 1689636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689636 -389.12091 -389.12091 -296.13219 -49.847267 -112.53673 -726.01257 -389.12091 0 1689700 -389.12945 -389.12945 -11.903328 10.04952 10.435342 -56.194844 -389.12945 0 1689800 -389.12956 -389.12956 -2.5304004 -2.6277138 -2.4242785 -2.5392089 -389.12956 0 1689900 -389.12956 -389.12956 0.85855442 1.2252919 1.3549686 -0.0045971779 -389.12956 0 1690000 -389.12956 -389.12956 0.49034885 -0.18163684 1.9302891 -0.27760572 -389.12956 0 1690100 -389.12956 -389.12956 -0.012144854 0.0019616178 -0.083848215 0.045452036 -389.12956 0 1690200 -389.12956 -389.12956 -4.0427525e-05 -0.0019623224 2.7268553e-05 0.0018137713 -389.12956 0 1690300 -389.12956 -389.12956 -6.6214601e-05 -8.4151533e-05 -0.0001077498 -6.7424719e-06 -389.12956 0 1690400 -389.12956 -389.12956 -5.1984181e-06 -4.9198184e-06 -5.5253092e-06 -5.1501265e-06 -389.12956 0 1690449 -389.12956 -389.12956 1.73926e-09 -8.5254912e-09 -1.5658341e-08 2.9401612e-08 -389.12956 0 Loop time of 0.674378 on 1 procs for 813 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 = -389.120905245 -389.129562322 -389.129562322 Force two-norm initial, final = 0.932026 5.90006e-11 Force max component initial, final = 0.874859 3.54387e-11 Final line search alpha, max atom move = 1 3.54387e-11 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53921 | 0.53921 | 0.53921 | 0.0 | 79.96 Neigh | 0.050795 | 0.050795 | 0.050795 | 0.0 | 7.53 Comm | 0.022426 | 0.022426 | 0.022426 | 0.0 | 3.33 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.11 Other | | 0.06103 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 120 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 : 1690449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690449 -389.24432 -389.24432 -252.69301 -35.614762 -65.596271 -656.868 -389.24432 0 1690500 -389.25148 -389.25148 -5.8724999 -36.781339 -34.892333 54.056172 -389.25148 0 1690600 -389.25167 -389.25167 -4.5858929 -2.0470775 -7.1494377 -4.5611634 -389.25167 0 1690700 -389.25168 -389.25168 0.023598813 0.040041072 0.10861522 -0.077859854 -389.25168 0 1690800 -389.25168 -389.25168 0.0051994422 0.0037607573 0.0068372989 0.0050002704 -389.25168 0 1690900 -389.25168 -389.25168 4.8997528e-07 -6.7300954e-06 1.607185e-05 -7.8718289e-06 -389.25168 0 1691000 -389.25168 -389.25168 -3.8821953e-09 1.6529204e-09 -1.4509176e-08 1.2096695e-09 -389.25168 0 1691100 -389.25168 -389.25168 1.1723513e-09 1.5076275e-09 1.5690717e-09 4.4035478e-10 -389.25168 0 1691138 -389.25168 -389.25168 -1.1855192e-09 -4.2836477e-10 2.6241066e-09 -5.7522995e-09 -389.25168 0 Loop time of 0.592299 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 = -389.244315605 -389.251676665 -389.251676665 Force two-norm initial, final = 0.844949 7.79678e-12 Force max component initial, final = 0.791132 6.92993e-12 Final line search alpha, max atom move = 1 6.92993e-12 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44953 | 0.44953 | 0.44953 | 0.0 | 75.90 Neigh | 0.070158 | 0.070158 | 0.070158 | 0.0 | 11.85 Comm | 0.020784 | 0.020784 | 0.020784 | 0.0 | 3.51 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.11 Other | | 0.05108 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 176 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 : 1691138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691138 -389.35906 -389.35906 -224.68727 -82.889769 -18.690393 -572.48166 -389.35906 0 1691200 -389.36496 -389.36496 28.015308 29.894998 39.304231 14.846694 -389.36496 0 1691300 -389.36502 -389.36502 1.111972 0.61408902 1.8223235 0.89950358 -389.36502 0 1691400 -389.36502 -389.36502 0.42241358 0.89191975 -0.5456745 0.9209955 -389.36502 0 1691500 -389.36502 -389.36502 -0.011103918 -0.041563522 -0.20486849 0.21312026 -389.36502 0 1691600 -389.36502 -389.36502 0.00043398729 0.0032436965 -0.00057637719 -0.0013653574 -389.36502 0 1691700 -389.36502 -389.36502 7.4355584e-06 0.00030448822 -0.00017669433 -0.00010548722 -389.36502 0 1691800 -389.36502 -389.36502 -3.2792943e-06 4.06499e-05 -9.331188e-07 -4.9554664e-05 -389.36502 0 1691900 -389.36502 -389.36502 4.7006784e-07 -6.3810032e-07 -5.8890635e-07 2.6372102e-06 -389.36502 0 1691948 -389.36502 -389.36502 2.2486169e-07 -1.9334045e-08 4.2223299e-07 2.7168612e-07 -389.36502 0 Loop time of 0.62213 on 1 procs for 810 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 = -389.35905945 -389.365020393 -389.365020393 Force two-norm initial, final = 0.74564 6.07392e-10 Force max component initial, final = 0.689245 5.08176e-10 Final line search alpha, max atom move = 1 5.08176e-10 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51143 | 0.51143 | 0.51143 | 0.0 | 82.21 Neigh | 0.033264 | 0.033264 | 0.033264 | 0.0 | 5.35 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 3.20 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.12 Other | | 0.05665 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1691948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691948 -389.4576 -389.4576 -195.63785 -142.6916 20.226343 -464.4483 -389.4576 0 1692000 -389.46173 -389.46173 -0.84746784 -2.0140301 0.10363612 -0.63200953 -389.46173 0 1692100 -389.46179 -389.46179 -0.0016158816 -0.1719645 0.31503646 -0.14791961 -389.46179 0 1692200 -389.46179 -389.46179 0.38193695 0.46261345 0.3233626 0.35983482 -389.46179 0 1692300 -389.46179 -389.46179 -0.00013406625 -0.00048061026 -6.4696558e-05 0.00014310806 -389.46179 0 1692399 -389.46179 -389.46179 -1.3333409e-06 -1.3337376e-06 -1.326347e-06 -1.339938e-06 -389.46179 0 Loop time of 0.352911 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 = -389.457603873 -389.461790703 -389.461790703 Force two-norm initial, final = 0.62787 2.79087e-09 Force max component initial, final = 0.559019 1.61306e-09 Final line search alpha, max atom move = 1 1.61306e-09 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28498 | 0.28498 | 0.28498 | 0.0 | 80.75 Neigh | 0.024421 | 0.024421 | 0.024421 | 0.0 | 6.92 Comm | 0.011534 | 0.011534 | 0.011534 | 0.0 | 3.27 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.11 Other | | 0.03152 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692399 -389.53346 -389.53346 -152.66913 -169.16843 44.447993 -333.28696 -389.53346 0 1692400 -389.53354 -389.53354 123.05372 112.83649 227.99641 28.328245 -389.53354 0 1692500 -389.53591 -389.53591 -19.967865 -13.530948 -25.316988 -21.055661 -389.53591 0 1692600 -389.53592 -389.53592 -3.0483637 -3.4426883 -2.031516 -3.6708869 -389.53592 0 1692700 -389.53592 -389.53592 -0.52145384 -1.2186705 -0.34311675 -0.0025742982 -389.53592 0 1692800 -389.53592 -389.53592 -0.0026339776 -0.0001456368 -0.0080462063 0.0002899104 -389.53592 0 1692900 -389.53592 -389.53592 0.0056358856 0.0047516248 0.0059971347 0.0061588973 -389.53592 0 1693000 -389.53592 -389.53592 8.6538401e-05 -0.00021476182 0.00012107789 0.00035329913 -389.53592 0 1693100 -389.53592 -389.53592 -1.3949956e-06 -2.1100143e-05 -6.4324227e-07 1.7558399e-05 -389.53592 0 1693200 -389.53592 -389.53592 -2.882216e-08 -6.0467958e-08 -3.3702691e-08 7.7041686e-09 -389.53592 0 1693297 -389.53592 -389.53592 2.768382e-09 1.6110896e-09 9.6805347e-10 5.7260031e-09 -389.53592 0 Loop time of 0.678232 on 1 procs for 898 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 = -389.533461698 -389.535921739 -389.535921739 Force two-norm initial, final = 0.485198 7.494e-12 Force max component initial, final = 0.40106 6.89115e-12 Final line search alpha, max atom move = 1 6.89115e-12 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56677 | 0.56677 | 0.56677 | 0.0 | 83.57 Neigh | 0.025814 | 0.025814 | 0.025814 | 0.0 | 3.81 Comm | 0.021399 | 0.021399 | 0.021399 | 0.0 | 3.16 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.03 Modify | 0.00082731 | 0.00082731 | 0.00082731 | 0.0 | 0.12 Other | | 0.06323 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1693297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693297 -389.58387 -389.58387 -95.325128 -148.78963 53.54841 -190.73416 -389.58387 0 1693300 -389.58417 -389.58417 319.39422 458.35727 104.65587 395.16952 -389.58417 0 1693400 -389.58484 -389.58484 -11.836278 -12.555782 -8.5776635 -14.375389 -389.58484 0 1693500 -389.58485 -389.58485 3.2910651 3.293872 3.3840188 3.1953045 -389.58485 0 1693600 -389.58485 -389.58485 -0.60794254 -0.24648231 -0.69203933 -0.88530597 -389.58485 0 1693700 -389.58485 -389.58485 -0.0076047983 -0.030544696 0.0056852235 0.0020450779 -389.58485 0 1693800 -389.58485 -389.58485 0.00018894503 0.0002779137 -0.00017392254 0.00046284394 -389.58485 0 1693843 -389.58485 -389.58485 -4.9269286e-05 -4.6264583e-05 -2.9898828e-05 -7.1644446e-05 -389.58485 0 Loop time of 0.433658 on 1 procs for 546 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.583869444 -389.584848568 -389.584848568 Force two-norm initial, final = 0.316971 2.09741e-07 Force max component initial, final = 0.229478 8.62025e-08 Final line search alpha, max atom move = 1 8.62025e-08 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36471 | 0.36471 | 0.36471 | 0.0 | 84.10 Neigh | 0.012327 | 0.012327 | 0.012327 | 0.0 | 2.84 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 3.17 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Modify | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.12 Other | | 0.04224 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693843 -389.60908 -389.60908 -24.832391 -84.977459 56.87384 -46.393555 -389.60908 0 1693900 -389.6092 -389.6092 -0.0097463787 0.067257023 -0.053485132 -0.043011027 -389.6092 0 1694000 -389.6092 -389.6092 0.026980671 0.034479283 0.023423049 0.023039682 -389.6092 0 1694100 -389.6092 -389.6092 0.0061575728 0.0032058624 0.0080131194 0.0072537366 -389.6092 0 1694200 -389.6092 -389.6092 7.7050465e-07 1.2515803e-05 -1.0174853e-05 -2.943562e-08 -389.6092 0 1694300 -389.6092 -389.6092 4.6144128e-09 1.3438631e-09 8.953017e-09 3.5463584e-09 -389.6092 0 1694400 -389.6092 -389.6092 5.4101775e-09 5.4657956e-09 4.2352566e-09 6.5294803e-09 -389.6092 0 1694454 -389.6092 -389.6092 3.7059182e-10 1.2943988e-10 3.2186921e-10 6.6046639e-10 -389.6092 0 Loop time of 0.457574 on 1 procs for 611 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.609078353 -389.609197276 -389.609197276 Force two-norm initial, final = 0.14043 1.87081e-12 Force max component initial, final = 0.102226 7.94539e-13 Final line search alpha, max atom move = 1 7.94539e-13 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39622 | 0.39622 | 0.39622 | 0.0 | 86.59 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.31 Comm | 0.013951 | 0.013951 | 0.013951 | 0.0 | 3.05 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.12 Other | | 0.0453 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694454 -389.61092 -389.61092 9.9712083 -40.240809 53.11539 17.039045 -389.61092 0 1694500 -389.61093 -389.61093 0.65148006 1.139542 0.1942839 0.62061427 -389.61093 0 1694576 -389.61093 -389.61093 -0.023773924 -0.024029965 -0.024124428 -0.023167379 -389.61093 0 Loop time of 0.0984819 on 1 procs for 122 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 = -389.610923853 -389.6109298 -389.6109298 Force two-norm initial, final = 0.0827688 4.9807e-05 Force max component initial, final = 0.0638948 2.90184e-05 Final line search alpha, max atom move = 1 2.90184e-05 Iterations, force evaluations = 122 244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085643 | 0.085643 | 0.085643 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029235 | 0.0029235 | 0.0029235 | 0.0 | 2.97 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.02 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.13 Other | | 0.009765 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1694576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694576 -389.5922 -389.5922 29.041887 -23.535667 57.893576 52.767753 -389.5922 0 1694600 -389.59229 -389.59229 -8.5915539 -4.364171 -11.054406 -10.356085 -389.59229 0 1694700 -389.59229 -389.59229 -0.30335792 -0.3244148 -0.34281452 -0.24284445 -389.59229 0 1694800 -389.59229 -389.59229 -0.18107743 -0.075142917 -0.037161362 -0.430928 -389.59229 0 1694900 -389.59229 -389.59229 -0.010865741 0.056053254 0.036910022 -0.1255605 -389.59229 0 1695000 -389.59229 -389.59229 0.019394725 0.01699624 0.024376985 0.016810952 -389.59229 0 1695087 -389.59229 -389.59229 -4.4857594e-06 0.00021271002 -0.00014999334 -7.6173959e-05 -389.59229 0 Loop time of 0.385415 on 1 procs for 511 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 = -389.592203195 -389.592293563 -389.592293563 Force two-norm initial, final = 0.104153 3.42799e-07 Force max component initial, final = 0.0696435 2.55908e-07 Final line search alpha, max atom move = 1 2.55908e-07 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3311 | 0.3311 | 0.3311 | 0.0 | 85.91 Neigh | 0.0051289 | 0.0051289 | 0.0051289 | 0.0 | 1.33 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 3.06 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.11 Other | | 0.03689 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695087 -389.55832 -389.55832 17.023105 -73.082036 79.322237 44.829115 -389.55832 0 1695100 -389.55851 -389.55851 -9.4542465 -14.651646 -27.809285 14.098191 -389.55851 0 1695200 -389.55852 -389.55852 -0.49929659 0.12718981 -0.90513819 -0.71994139 -389.55852 0 1695300 -389.55852 -389.55852 -0.27054439 -0.32676032 -0.45544524 -0.029427602 -389.55852 0 1695400 -389.55852 -389.55852 -0.065557476 -0.17730916 -0.050004672 0.030641402 -389.55852 0 1695500 -389.55852 -389.55852 0.00078022507 0.0067827791 -0.0011606434 -0.0032814605 -389.55852 0 1695600 -389.55852 -389.55852 -1.6049193e-06 5.2992447e-06 -1.016451e-05 5.0507334e-08 -389.55852 0 1695700 -389.55852 -389.55852 1.5773555e-08 3.107231e-07 4.9588518e-07 -7.5928761e-07 -389.55852 0 1695773 -389.55852 -389.55852 2.5121051e-09 1.0901167e-08 -1.6254116e-09 -1.7394397e-09 -389.55852 0 Loop time of 0.525701 on 1 procs for 686 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.558321542 -389.558519698 -389.558519698 Force two-norm initial, final = 0.150608 2.11778e-11 Force max component initial, final = 0.0954246 1.3116e-11 Final line search alpha, max atom move = 1 1.3116e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45425 | 0.45425 | 0.45425 | 0.0 | 86.41 Neigh | 0.0040238 | 0.0040238 | 0.0040238 | 0.0 | 0.77 Comm | 0.015885 | 0.015885 | 0.015885 | 0.0 | 3.02 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.12 Other | | 0.05076 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1695773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695773 -389.572 -389.572 -43.194148 -10.259684 -34.853437 -84.469323 -389.572 0 1695800 -389.57213 -389.57213 -0.25682277 -2.299413 -0.82950235 2.358447 -389.57213 0 1695900 -389.57214 -389.57214 0.94729227 1.1174832 0.87857671 0.84581686 -389.57214 0 1696000 -389.57214 -389.57214 -0.46293248 0.32557182 -0.90630716 -0.80806211 -389.57214 0 1696100 -389.57214 -389.57214 0.33673837 0.16938101 0.30703366 0.53380043 -389.57214 0 1696173 -389.57214 -389.57214 0.12242329 0.093395814 0.12689634 0.14697771 -389.57214 0 Loop time of 0.323682 on 1 procs for 400 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572004834 -389.572136658 -389.572136658 Force two-norm initial, final = 0.116844 0.000260943 Force max component initial, final = 0.101619 0.000176822 Final line search alpha, max atom move = 1 0.000176822 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27235 | 0.27235 | 0.27235 | 0.0 | 84.14 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 3.15 Comm | 0.010093 | 0.010093 | 0.010093 | 0.0 | 3.12 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.11 Other | | 0.03061 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1696173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696173 -389.53183 -389.53183 4.6558506 -76.889167 93.644485 -2.7877667 -389.53183 0 1696200 -389.53202 -389.53202 -0.37333762 -0.42341052 -0.3328644 -0.36373794 -389.53202 0 1696300 -389.53202 -389.53202 -6.9478268e-05 -0.00018739543 -0.00010811024 8.7070864e-05 -389.53202 0 1696400 -389.53202 -389.53202 1.1461217e-05 1.0275531e-05 2.0292818e-05 3.8153021e-06 -389.53202 0 1696500 -389.53202 -389.53202 -1.8577937e-09 1.3289668e-09 -6.5775602e-09 -3.2478781e-10 -389.53202 0 1696599 -389.53202 -389.53202 -3.5838854e-10 1.7880944e-09 -1.3418125e-09 -1.5214475e-09 -389.53202 0 Loop time of 0.334606 on 1 procs for 426 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.531829499 -389.532022628 -389.532022628 Force two-norm initial, final = 0.15591 5.01406e-12 Force max component initial, final = 0.11265 2.15125e-12 Final line search alpha, max atom move = 1 2.15125e-12 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28769 | 0.28769 | 0.28769 | 0.0 | 85.98 Neigh | 0.0037091 | 0.0037091 | 0.0037091 | 0.0 | 1.11 Comm | 0.010174 | 0.010174 | 0.010174 | 0.0 | 3.04 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.02 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.11 Other | | 0.03257 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696599 -389.48949 -389.48949 61.419561 22.054954 111.37806 50.825664 -389.48949 0 1696600 -389.48949 -389.48949 -31.259246 -55.866404 -0.84372734 -37.067606 -389.48949 0 1696700 -389.48977 -389.48977 0.64965551 0.75709492 0.58689442 0.6049772 -389.48977 0 1696800 -389.48977 -389.48977 0.027270222 -0.077543511 0.093812231 0.065541945 -389.48977 0 1696899 -389.48977 -389.48977 -0.1032529 -0.098478834 -0.11009507 -0.10118478 -389.48977 0 Loop time of 0.219749 on 1 procs for 300 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.489485931 -389.489771415 -389.489771415 Force two-norm initial, final = 0.163214 0.000239195 Force max component initial, final = 0.133984 0.000132441 Final line search alpha, max atom move = 1 0.000132441 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18724 | 0.18724 | 0.18724 | 0.0 | 85.21 Neigh | 0.005409 | 0.005409 | 0.005409 | 0.0 | 2.46 Comm | 0.0067174 | 0.0067174 | 0.0067174 | 0.0 | 3.06 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.12 Other | | 0.02007 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15502 ave 15502 max 15502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15502 Ave neighs/atom = 133.638 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 : 1696899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696899 -389.44854 -389.44854 194.89928 242.45361 117.2448 224.99943 -389.44854 0 1696900 -389.44858 -389.44858 -25.324897 8.0898738 -81.582721 -2.4818455 -389.44858 0 1697000 -389.44931 -389.44931 0.90092301 0.91936003 0.90619002 0.87721896 -389.44931 0 1697100 -389.44931 -389.44931 0.11416198 0.083883225 -0.092213972 0.3508167 -389.44931 0 1697200 -389.44931 -389.44931 0.2141624 0.24404099 0.29774127 0.10070495 -389.44931 0 1697300 -389.44931 -389.44931 0.0032999592 -0.0049117878 -0.041648262 0.056459927 -389.44931 0 1697400 -389.44931 -389.44931 0.00049214801 0.00046770071 0.00055654967 0.00045219366 -389.44931 0 1697500 -389.44931 -389.44931 5.5804957e-07 1.4862602e-06 9.9508638e-07 -8.0719788e-07 -389.44931 0 1697600 -389.44931 -389.44931 5.9724924e-07 7.1167754e-07 5.3911842e-07 5.4095176e-07 -389.44931 0 1697700 -389.44931 -389.44931 4.4627887e-08 2.4176825e-08 6.0829274e-08 4.8877561e-08 -389.44931 0 1697800 -389.44931 -389.44931 8.6708493e-09 1.9416146e-08 1.1257661e-08 -4.6612592e-09 -389.44931 0 1697849 -389.44931 -389.44931 7.0330007e-09 1.3774435e-08 4.8310926e-09 2.4934743e-09 -389.44931 0 Loop time of 0.717936 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.448540329 -389.449312758 -389.449312758 Force two-norm initial, final = 0.431119 1.88971e-11 Force max component initial, final = 0.291687 1.6572e-11 Final line search alpha, max atom move = 1 1.6572e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6185 | 0.6185 | 0.6185 | 0.0 | 86.15 Neigh | 0.0086601 | 0.0086601 | 0.0086601 | 0.0 | 1.21 Comm | 0.02162 | 0.02162 | 0.02162 | 0.0 | 3.01 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.03 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.12 Other | | 0.06811 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697849 -389.41161 -389.41161 286.28428 362.72753 98.741377 397.38393 -389.41161 0 1697900 -389.41299 -389.41299 -0.3636078 6.7632488 -8.1711919 0.31711972 -389.41299 0 1698000 -389.41303 -389.41303 0.17025282 -0.12085273 -0.41434148 1.0459527 -389.41303 0 1698100 -389.41303 -389.41303 1.0225629 1.7502 0.90609239 0.41139615 -389.41303 0 1698200 -389.41303 -389.41303 -0.33781886 -0.39403073 -0.6746456 0.05521975 -389.41303 0 1698300 -389.41303 -389.41303 0.00093726082 -0.0047867817 0.0063253385 0.0012732256 -389.41303 0 1698400 -389.41303 -389.41303 0.012987238 0.011384105 0.009490682 0.018086927 -389.41303 0 1698487 -389.41303 -389.41303 -2.9584225e-05 0.00028392424 -0.00039274126 2.0064346e-05 -389.41303 0 Loop time of 0.495312 on 1 procs for 638 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411613208 -389.413031144 -389.413031144 Force two-norm initial, final = 0.665294 1.48899e-06 Force max component initial, final = 0.478197 4.72905e-07 Final line search alpha, max atom move = 1 4.72905e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40845 | 0.40845 | 0.40845 | 0.0 | 82.46 Neigh | 0.025956 | 0.025956 | 0.025956 | 0.0 | 5.24 Comm | 0.01571 | 0.01571 | 0.01571 | 0.0 | 3.17 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.11 Other | | 0.04455 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1698487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698487 -389.38127 -389.38127 286.31841 306.7135 66.300302 485.94144 -389.38127 0 1698500 -389.38243 -389.38243 -4.4419397 63.022794 -142.79272 66.444104 -389.38243 0 1698600 -389.38292 -389.38292 0.057306824 0.026529377 -0.16432619 0.30971729 -389.38292 0 1698700 -389.38292 -389.38292 -0.2521242 -1.3952834 0.47338754 0.16552327 -389.38292 0 1698800 -389.38292 -389.38292 0.35601709 0.30511292 0.42166255 0.34127579 -389.38292 0 1698900 -389.38292 -389.38292 0.0010371912 0.008611918 0.019879136 -0.02537948 -389.38292 0 1699000 -389.38292 -389.38292 0.00037152006 0.00087178325 -9.1914849e-06 0.00025196842 -389.38292 0 1699100 -389.38292 -389.38292 8.4388565e-07 5.2899554e-07 4.7956957e-07 1.5230918e-06 -389.38292 0 1699200 -389.38292 -389.38292 -3.8461775e-10 2.8777699e-09 -1.8735366e-09 -2.1580865e-09 -389.38292 0 1699237 -389.38292 -389.38292 8.9738483e-10 3.9259537e-10 2.5817581e-09 -2.8219902e-10 -389.38292 0 Loop time of 0.581977 on 1 procs for 750 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.381268216 -389.382917903 -389.382917903 Force two-norm initial, final = 0.701647 6.72096e-12 Force max component initial, final = 0.58498 3.11006e-12 Final line search alpha, max atom move = 1 3.11006e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4868 | 0.4868 | 0.4868 | 0.0 | 83.65 Neigh | 0.022761 | 0.022761 | 0.022761 | 0.0 | 3.91 Comm | 0.018026 | 0.018026 | 0.018026 | 0.0 | 3.10 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.03 Modify | 0.00065517 | 0.00065517 | 0.00065517 | 0.0 | 0.11 Other | | 0.05355 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699237 -389.35909 -389.35909 231.19548 176.12214 32.355483 485.10883 -389.35909 0 1699300 -389.36044 -389.36044 -0.19764109 -0.70420931 -0.59397967 0.70526571 -389.36044 0 1699400 -389.36049 -389.36049 -0.46111298 -0.93237672 -0.25049693 -0.2004653 -389.36049 0 1699500 -389.36049 -389.36049 0.14531005 0.58693561 0.035412007 -0.18641748 -389.36049 0 1699600 -389.36049 -389.36049 -0.11497679 0.51471888 -0.66910147 -0.19054777 -389.36049 0 1699700 -389.36049 -389.36049 0.0097838384 0.0043691957 0.0300071 -0.0050247805 -389.36049 0 1699800 -389.36049 -389.36049 0.0064384201 0.0085257022 0.0098502999 0.00093925819 -389.36049 0 1699900 -389.36049 -389.36049 5.6117133e-07 -7.2396219e-05 4.1341228e-06 6.994561e-05 -389.36049 0 1700000 -389.36049 -389.36049 6.3337179e-06 6.4110291e-06 6.4626032e-06 6.1275215e-06 -389.36049 0 1700100 -389.36049 -389.36049 1.2612544e-09 -6.8823042e-09 1.1565389e-08 -8.9932168e-10 -389.36049 0 1700112 -389.36049 -389.36049 -1.2281832e-08 -9.4114043e-09 -1.6535155e-08 -1.0898935e-08 -389.36049 0 Loop time of 0.671298 on 1 procs for 875 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359094574 -389.360492142 -389.360492142 Force two-norm initial, final = 0.626254 2.83244e-11 Force max component initial, final = 0.5842 1.99242e-11 Final line search alpha, max atom move = 1 1.99242e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55537 | 0.55537 | 0.55537 | 0.0 | 82.73 Neigh | 0.032836 | 0.032836 | 0.032836 | 0.0 | 4.89 Comm | 0.022158 | 0.022158 | 0.022158 | 0.0 | 3.30 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.12 Other | | 0.05997 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700112 -389.34399 -389.34399 137.95206 3.6300942 -3.3805336 413.60662 -389.34399 0 1700200 -389.34491 -389.34491 13.308155 19.978246 7.5456948 12.400525 -389.34491 0 1700300 -389.34492 -389.34492 2.2317682 2.7639062 2.0874174 1.8439811 -389.34492 0 1700400 -389.34492 -389.34492 0.053927689 0.099923679 -0.23587228 0.29773166 -389.34492 0 1700500 -389.34492 -389.34492 0.0006197406 -0.0018565807 0.0013975272 0.0023182753 -389.34492 0 1700600 -389.34492 -389.34492 1.6705539e-05 9.0007254e-05 4.5656238e-05 -8.5546875e-05 -389.34492 0 1700700 -389.34492 -389.34492 1.0082473e-07 1.4212092e-07 1.2126946e-07 3.9083821e-08 -389.34492 0 1700800 -389.34492 -389.34492 9.105228e-09 1.0736907e-08 2.4890687e-09 1.4089709e-08 -389.34492 0 Loop time of 0.545483 on 1 procs for 688 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343989996 -389.344917948 -389.344917948 Force two-norm initial, final = 0.500446 2.22199e-11 Force max component initial, final = 0.498247 1.69674e-11 Final line search alpha, max atom move = 1 1.69674e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45403 | 0.45403 | 0.45403 | 0.0 | 83.23 Neigh | 0.02376 | 0.02376 | 0.02376 | 0.0 | 4.36 Comm | 0.017986 | 0.017986 | 0.017986 | 0.0 | 3.30 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.03 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.12 Other | | 0.04894 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 60 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700800 -389.3339 -389.3339 43.781934 -167.06987 -40.539207 338.95488 -389.3339 0 1700900 -389.33457 -389.33457 -0.19377588 0.040055105 -2.2444007 1.623018 -389.33457 0 1701000 -389.33457 -389.33457 1.2948088 1.1021077 1.9240984 0.85822037 -389.33457 0 1701100 -389.33458 -389.33458 -0.052818304 0.33311317 -0.16116433 -0.33040374 -389.33458 0 1701200 -389.33458 -389.33458 0.00054598743 0.033738744 -0.028809521 -0.0032912612 -389.33458 0 1701300 -389.33458 -389.33458 -0.0008192023 0.0067768244 -0.0012885773 -0.007945854 -389.33458 0 1701327 -389.33458 -389.33458 0.0053480756 0.0069984523 0.005183656 0.0038621184 -389.33458 0 Loop time of 0.4128 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 = -389.333901242 -389.334575429 -389.334575429 Force two-norm initial, final = 0.459818 1.14981e-05 Force max component initial, final = 0.408398 8.43567e-06 Final line search alpha, max atom move = 1 8.43567e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34672 | 0.34672 | 0.34672 | 0.0 | 83.99 Neigh | 0.014471 | 0.014471 | 0.014471 | 0.0 | 3.51 Comm | 0.013346 | 0.013346 | 0.013346 | 0.0 | 3.23 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.03 Modify | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.11 Other | | 0.03768 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1701327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701327 -389.32827 -389.32827 -18.003519 -236.1005 -68.606571 250.69652 -389.32827 0 1701400 -389.32868 -389.32868 -13.952547 -12.970073 -15.697426 -13.190141 -389.32868 0 1701500 -389.32872 -389.32872 -1.8345479 1.6879998 0.47834151 -7.6699852 -389.32872 0 1701600 -389.32872 -389.32872 -0.16481551 -0.15773027 -0.41039098 0.073674733 -389.32872 0 1701700 -389.32872 -389.32872 0.065340014 -0.010782036 -0.024439651 0.23124173 -389.32872 0 1701800 -389.32872 -389.32872 -0.0012371689 -0.0014943419 -0.0010720959 -0.0011450691 -389.32872 0 1701900 -389.32872 -389.32872 8.707222e-06 9.4906608e-06 7.1815062e-06 9.4494991e-06 -389.32872 0 1702000 -389.32872 -389.32872 8.7230513e-10 1.002576e-09 3.9733315e-09 -2.3589921e-09 -389.32872 0 1702100 -389.32872 -389.32872 1.107252e-09 4.1474566e-09 -9.5285534e-09 8.7028529e-09 -389.32872 0 1702172 -389.32872 -389.32872 -1.5234919e-09 -1.3984862e-09 -1.0027019e-09 -2.1692875e-09 -389.32872 0 Loop time of 0.6611 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32827478 -389.328722371 -389.328722371 Force two-norm initial, final = 0.425158 4.24403e-12 Force max component initial, final = 0.302083 2.61274e-12 Final line search alpha, max atom move = 1 2.61274e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55423 | 0.55423 | 0.55423 | 0.0 | 83.83 Neigh | 0.024026 | 0.024026 | 0.024026 | 0.0 | 3.63 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 3.26 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.11 Other | | 0.06037 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702172 -389.32888 -389.32888 -53.648498 -200.83877 -73.213448 113.10672 -389.32888 0 1702200 -389.32913 -389.32913 0.61723478 0.46519061 -2.2395245 3.6260383 -389.32913 0 1702300 -389.32914 -389.32914 -0.24230615 -0.22359116 -0.23991977 -0.26340752 -389.32914 0 1702400 -389.32914 -389.32914 -0.10156722 -0.13193324 0.28786601 -0.46063445 -389.32914 0 1702500 -389.32914 -389.32914 -0.076992395 0.10758269 -0.19297225 -0.14558762 -389.32914 0 1702600 -389.32914 -389.32914 -9.7704417e-05 -0.0053818248 2.211838e-05 0.0050665932 -389.32914 0 1702700 -389.32914 -389.32914 -6.4376742e-07 7.7179074e-06 -2.3145319e-05 1.3496109e-05 -389.32914 0 1702800 -389.32914 -389.32914 2.9944985e-08 2.5489532e-07 3.6663856e-08 -2.0172423e-07 -389.32914 0 1702874 -389.32914 -389.32914 -5.0646803e-10 7.6559374e-10 2.1741163e-09 -4.4591141e-09 -389.32914 0 Loop time of 0.541534 on 1 procs for 702 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.328883685 -389.329144417 -389.329144417 Force two-norm initial, final = 0.296289 7.2522e-12 Force max component initial, final = 0.242008 5.37146e-12 Final line search alpha, max atom move = 1 5.37146e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46207 | 0.46207 | 0.46207 | 0.0 | 85.33 Neigh | 0.010472 | 0.010472 | 0.010472 | 0.0 | 1.93 Comm | 0.01744 | 0.01744 | 0.01744 | 0.0 | 3.22 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.11 Other | | 0.05084 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1702874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702874 -389.33667 -389.33667 -67.237615 -130.31506 -67.744481 -3.6533009 -389.33667 0 1702900 -389.33698 -389.33698 0.069119185 -1.3120032 -0.81709895 2.3364597 -389.33698 0 1703000 -389.33699 -389.33699 -0.6552649 -0.78658809 -0.57814777 -0.60105884 -389.33699 0 1703100 -389.33699 -389.33699 0.049872672 0.094223016 0.15152583 -0.096130831 -389.33699 0 1703200 -389.33699 -389.33699 -0.010220508 -0.091123369 0.024258513 0.036203333 -389.33699 0 1703300 -389.33699 -389.33699 0.0023658175 0.0025037876 0.0023143786 0.0022792863 -389.33699 0 1703400 -389.33699 -389.33699 2.8539248e-08 6.0729885e-06 5.4272682e-07 -6.5300976e-06 -389.33699 0 1703500 -389.33699 -389.33699 -5.1006824e-09 9.6155976e-09 4.8131277e-08 -7.3048921e-08 -389.33699 0 1703574 -389.33699 -389.33699 -1.1039382e-08 -1.2027509e-08 -1.2314715e-08 -8.7759233e-09 -389.33699 0 Loop time of 0.530903 on 1 procs for 700 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 = -389.33667195 -389.336985644 -389.336985644 Force two-norm initial, final = 0.187477 2.41584e-11 Force max component initial, final = 0.157017 1.4836e-11 Final line search alpha, max atom move = 1 1.4836e-11 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45303 | 0.45303 | 0.45303 | 0.0 | 85.33 Neigh | 0.010775 | 0.010775 | 0.010775 | 0.0 | 2.03 Comm | 0.017037 | 0.017037 | 0.017037 | 0.0 | 3.21 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.03 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.12 Other | | 0.04925 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1703574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703574 -389.34997 -389.34997 -87.307244 -117.11203 -66.92926 -77.880443 -389.34997 0 1703600 -389.35033 -389.35033 0.8633637 6.9835945 -4.9952214 0.60171801 -389.35033 0 1703700 -389.35037 -389.35037 0.13786139 0.64755024 -0.12543794 -0.10852814 -389.35037 0 1703800 -389.35037 -389.35037 0.011701251 0.085946821 0.014379523 -0.065222591 -389.35037 0 1703900 -389.35037 -389.35037 0.00279101 -0.012265749 0.016618892 0.0040198865 -389.35037 0 1704000 -389.35037 -389.35037 0.0005494056 0.0016816555 -0.0015591272 0.0015256886 -389.35037 0 1704100 -389.35037 -389.35037 -1.4160143e-06 -1.1761047e-06 -4.4942067e-06 1.4222684e-06 -389.35037 0 1704200 -389.35037 -389.35037 -1.5114945e-09 1.2641021e-08 1.3437198e-08 -3.0612703e-08 -389.35037 0 1704300 -389.35037 -389.35037 -4.2263974e-09 -1.8718547e-08 1.1586313e-08 -5.5469578e-09 -389.35037 0 1704311 -389.35037 -389.35037 1.4335397e-09 1.9457838e-09 1.3782353e-09 9.7659996e-10 -389.35037 0 Loop time of 0.592746 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.349973495 -389.350374406 -389.350374406 Force two-norm initial, final = 0.197405 9.6308e-12 Force max component initial, final = 0.141091 2.72526e-12 Final line search alpha, max atom move = 1 2.72526e-12 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50808 | 0.50808 | 0.50808 | 0.0 | 85.72 Neigh | 0.0077598 | 0.0077598 | 0.0077598 | 0.0 | 1.31 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 3.21 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.12 Other | | 0.05704 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 18 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704311 -389.36329 -389.36329 -84.808221 -98.91649 -57.350617 -98.157556 -389.36329 0 1704400 -389.3636 -389.3636 -8.2222901 -7.6216819 -8.1688884 -8.8763001 -389.3636 0 1704500 -389.36361 -389.36361 0.98682369 -0.7026855 0.91240061 2.750756 -389.36361 0 1704600 -389.36361 -389.36361 2.1676809 2.168614 2.3727142 1.9617145 -389.36361 0 1704700 -389.36361 -389.36361 0.016508731 0.011316688 -0.0045624133 0.042771917 -389.36361 0 1704800 -389.36361 -389.36361 0.00068620642 0.00068717117 0.00075662861 0.00061481948 -389.36361 0 1704900 -389.36361 -389.36361 1.0285745e-07 5.2324465e-08 -1.8333245e-07 4.3958034e-07 -389.36361 0 1705000 -389.36361 -389.36361 -1.0024599e-08 -1.1673971e-08 -1.8126425e-09 -1.6587183e-08 -389.36361 0 1705040 -389.36361 -389.36361 -6.0338306e-10 7.5056676e-09 5.9066014e-09 -1.5222418e-08 -389.36361 0 Loop time of 0.612227 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 = -389.363292291 -389.363613419 -389.363613419 Force two-norm initial, final = 0.188451 2.20612e-11 Force max component initial, final = 0.119148 1.83355e-11 Final line search alpha, max atom move = 1 1.83355e-11 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4888 | 0.4888 | 0.4888 | 0.0 | 79.84 Neigh | 0.047041 | 0.047041 | 0.047041 | 0.0 | 7.68 Comm | 0.020894 | 0.020894 | 0.020894 | 0.0 | 3.41 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.11 Other | | 0.05466 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 110 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 : 1705040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705040 -389.36928 -389.36928 -33.829786 -17.944203 -40.377866 -43.167289 -389.36928 0 1705100 -389.36933 -389.36933 -3.2355654 -3.9845422 -2.7623874 -2.9597664 -389.36933 0 1705200 -389.36933 -389.36933 -0.089546659 0.022370759 -0.23866343 -0.052347303 -389.36933 0 1705300 -389.36933 -389.36933 0.0055119341 -0.017618911 0.012896864 0.021257849 -389.36933 0 1705400 -389.36933 -389.36933 -7.4399574e-05 -0.002869743 -0.0065854457 0.0092319899 -389.36933 0 1705500 -389.36933 -389.36933 1.1335691e-06 5.0792335e-06 -2.1362637e-06 4.5773744e-07 -389.36933 0 1705600 -389.36933 -389.36933 2.5454886e-08 5.4043449e-08 3.2756103e-08 -1.0434895e-08 -389.36933 0 1705678 -389.36933 -389.36933 1.1422445e-08 2.0475738e-08 6.2026207e-09 7.5889775e-09 -389.36933 0 Loop time of 0.464856 on 1 procs for 638 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 = -389.369278342 -389.369330783 -389.369330783 Force two-norm initial, final = 0.077007 3.19945e-11 Force max component initial, final = 0.0519876 2.46574e-11 Final line search alpha, max atom move = 1 2.46574e-11 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40314 | 0.40314 | 0.40314 | 0.0 | 86.72 Neigh | 0.0029352 | 0.0029352 | 0.0029352 | 0.0 | 0.63 Comm | 0.013924 | 0.013924 | 0.013924 | 0.0 | 3.00 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.12 Other | | 0.04419 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705678 -389.36311 -389.36311 36.387963 79.691573 -17.325474 46.797791 -389.36311 0 1705700 -389.36316 -389.36316 -0.11069032 0.096499464 -0.19995417 -0.22861624 -389.36316 0 1705800 -389.36317 -389.36317 -0.45275899 -0.43700778 -0.52059125 -0.40067794 -389.36317 0 1705900 -389.36317 -389.36317 -0.10315683 -0.094639888 -0.11455229 -0.10027831 -389.36317 0 1706000 -389.36317 -389.36317 -0.0079092351 -0.013910092 -0.0072357591 -0.0025818538 -389.36317 0 1706100 -389.36317 -389.36317 -2.9319496e-06 -1.0358403e-05 -1.1034718e-05 1.2597272e-05 -389.36317 0 1706200 -389.36317 -389.36317 1.2261426e-08 -4.6184587e-08 -6.2895849e-08 1.4586471e-07 -389.36317 0 1706299 -389.36317 -389.36317 8.0089086e-10 -1.130714e-08 5.989553e-09 7.7202601e-09 -389.36317 0 Loop time of 0.468877 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363107412 -389.363171906 -389.363171906 Force two-norm initial, final = 0.115233 1.85126e-11 Force max component initial, final = 0.0959683 1.36165e-11 Final line search alpha, max atom move = 1 1.36165e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40586 | 0.40586 | 0.40586 | 0.0 | 86.56 Neigh | 0.0042095 | 0.0042095 | 0.0042095 | 0.0 | 0.90 Comm | 0.014129 | 0.014129 | 0.014129 | 0.0 | 3.01 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.13 Other | | 0.04397 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706299 -389.34247 -389.34247 98.23939 155.44475 6.9500789 132.32334 -389.34247 0 1706300 -389.34248 -389.34248 -39.968703 -5.0436914 -98.995593 -15.866824 -389.34248 0 1706400 -389.34299 -389.34299 0.89102713 -0.064685483 2.1190159 0.61875093 -389.34299 0 1706500 -389.34299 -389.34299 -0.054901666 0.36072855 0.12022686 -0.64566041 -389.34299 0 1706600 -389.34299 -389.34299 -0.0012900848 0.1457922 -0.39677131 0.24710885 -389.34299 0 1706700 -389.34299 -389.34299 -7.3825349e-05 -0.0047603774 0.0053328844 -0.00079398303 -389.34299 0 1706800 -389.34299 -389.34299 -0.00030627969 -0.0026033526 0.00074372634 0.0009407872 -389.34299 0 1706900 -389.34299 -389.34299 8.9922926e-07 3.7045154e-06 -3.0942938e-06 2.0874663e-06 -389.34299 0 1707000 -389.34299 -389.34299 4.6317251e-08 4.543451e-08 4.5933812e-08 4.758343e-08 -389.34299 0 1707023 -389.34299 -389.34299 1.5424607e-07 1.578043e-07 1.5053319e-07 1.5440071e-07 -389.34299 0 Loop time of 0.563151 on 1 procs for 724 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 = -389.342465459 -389.342993833 -389.342993833 Force two-norm initial, final = 0.254096 3.22772e-10 Force max component initial, final = 0.187207 1.90069e-10 Final line search alpha, max atom move = 1 1.90069e-10 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4719 | 0.4719 | 0.4719 | 0.0 | 83.80 Neigh | 0.022324 | 0.022324 | 0.022324 | 0.0 | 3.96 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 3.09 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.03 Modify | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.11 Other | | 0.05072 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15442 ave 15442 max 15442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15442 Ave neighs/atom = 133.121 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707023 -389.30739 -389.30739 140.86387 197.17404 26.576734 198.84082 -389.30739 0 1707100 -389.30867 -389.30867 -1.9856262 -7.8778973 -2.933514 4.8545326 -389.30867 0 1707200 -389.30868 -389.30868 -0.33701674 -0.80509643 2.1486336 -2.3545874 -389.30868 0 1707300 -389.30868 -389.30868 -0.033007044 -0.067090894 0.027808108 -0.059738345 -389.30868 0 1707400 -389.30868 -389.30868 -0.0095886744 0.0058550735 -0.036140184 0.0015190868 -389.30868 0 1707500 -389.30868 -389.30868 -2.1421093e-05 -1.836814e-05 -2.8143555e-05 -1.7751584e-05 -389.30868 0 1707600 -389.30868 -389.30868 -1.3159338e-06 -2.8467004e-06 -4.7837936e-07 -6.227217e-07 -389.30868 0 1707700 -389.30868 -389.30868 -3.5986931e-09 -2.2807462e-08 -2.2497246e-08 3.4508628e-08 -389.30868 0 1707785 -389.30868 -389.30868 4.6779234e-10 1.2804644e-09 7.9466584e-10 -6.7175328e-10 -389.30868 0 Loop time of 0.604594 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.307387561 -389.308683013 -389.308683013 Force two-norm initial, final = 0.355336 3.81762e-12 Force max component initial, final = 0.23952 1.54274e-12 Final line search alpha, max atom move = 1 1.54274e-12 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50694 | 0.50694 | 0.50694 | 0.0 | 83.85 Neigh | 0.02284 | 0.02284 | 0.02284 | 0.0 | 3.78 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 3.09 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.12 Other | | 0.05529 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15450 ave 15450 max 15450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15450 Ave neighs/atom = 133.19 Neighbor list builds = 55 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707785 -389.25764 -389.25764 160.79437 189.26114 39.110708 254.01126 -389.25764 0 1707800 -389.25978 -389.25978 -13.712164 -51.799489 -26.808586 37.471582 -389.25978 0 1707900 -389.26003 -389.26003 -0.79277273 -1.0980845 -0.90205449 -0.37817922 -389.26003 0 1708000 -389.26003 -389.26003 2.2021679 3.1034862 2.9022063 0.60081117 -389.26003 0 1708100 -389.26003 -389.26003 0.62878843 0.6820674 0.49596724 0.70833064 -389.26003 0 1708200 -389.26003 -389.26003 -0.00020348535 0.0061383979 -0.0065612961 -0.0001875578 -389.26003 0 1708300 -389.26003 -389.26003 -0.00043928248 -0.00025236272 -0.0004773772 -0.00058810752 -389.26003 0 1708400 -389.26003 -389.26003 9.7910536e-06 1.418066e-06 1.2567214e-05 1.5387881e-05 -389.26003 0 1708500 -389.26003 -389.26003 1.6308751e-07 1.492815e-06 6.0214636e-08 -1.0637672e-06 -389.26003 0 1708600 -389.26003 -389.26003 -3.7584296e-09 -9.1936383e-10 -3.8611719e-09 -6.4947532e-09 -389.26003 0 1708619 -389.26003 -389.26003 1.7899586e-09 5.3019079e-09 3.2479868e-09 -3.1800189e-09 -389.26003 0 Loop time of 0.701242 on 1 procs for 834 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 = -389.257643316 -389.260034595 -389.260034595 Force two-norm initial, final = 0.416425 1.07667e-11 Force max component initial, final = 0.306064 6.39023e-12 Final line search alpha, max atom move = 1 6.39023e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5837 | 0.5837 | 0.5837 | 0.0 | 83.24 Neigh | 0.029363 | 0.029363 | 0.029363 | 0.0 | 4.19 Comm | 0.021813 | 0.021813 | 0.021813 | 0.0 | 3.11 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.03 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.12 Other | | 0.06534 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708619 -389.19292 -389.19292 133.91351 104.50433 51.256988 245.97921 -389.19292 0 1708700 -389.19618 -389.19618 -6.3753568 -3.3889195 4.645724 -20.382875 -389.19618 0 1708800 -389.19621 -389.19621 3.1144852 3.6981976 4.5508338 1.0944242 -389.19621 0 1708900 -389.19621 -389.19621 0.96382272 0.82463614 0.34669459 1.7201374 -389.19621 0 1709000 -389.19621 -389.19621 -0.014478525 -0.19298266 -0.2279404 0.37748748 -389.19621 0 1709100 -389.19621 -389.19621 0.00045018242 0.0031291855 -0.00030708566 -0.0014715525 -389.19621 0 1709200 -389.19621 -389.19621 0.00060973957 0.0014130481 -0.00021171886 0.00062788947 -389.19621 0 1709209 -389.19621 -389.19621 -7.2876824e-05 -0.00076608595 0.00050564336 4.1812121e-05 -389.19621 0 Loop time of 0.504392 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.192915913 -389.196208517 -389.196208517 Force two-norm initial, final = 0.384547 1.23398e-06 Force max component initial, final = 0.296475 9.23679e-07 Final line search alpha, max atom move = 1 9.23679e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38517 | 0.38517 | 0.38517 | 0.0 | 76.36 Neigh | 0.05979 | 0.05979 | 0.05979 | 0.0 | 11.85 Comm | 0.017179 | 0.017179 | 0.017179 | 0.0 | 3.41 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.10 Other | | 0.0416 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 152 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 : 1709209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709209 -389.11458 -389.11458 108.15996 4.3752811 78.845859 241.25875 -389.11458 0 1709300 -389.11865 -389.11865 -1.9226772 -2.1293207 -2.0677563 -1.5709544 -389.11865 0 1709400 -389.11865 -389.11865 0.32084832 0.21885387 0.3084556 0.4352355 -389.11865 0 1709500 -389.11865 -389.11865 0.0047845021 -0.008099395 0.0038860178 0.018566884 -389.11865 0 1709600 -389.11865 -389.11865 0.02019804 0.021523241 0.022938729 0.016132149 -389.11865 0 1709700 -389.11865 -389.11865 -5.0760472e-05 -5.3032638e-05 -5.1107992e-05 -4.8140784e-05 -389.11865 0 1709800 -389.11865 -389.11865 -7.180348e-08 -6.1078175e-08 -7.7478799e-08 -7.6853467e-08 -389.11865 0 1709809 -389.11865 -389.11865 4.2009889e-07 3.7041065e-07 4.6672679e-07 4.2315922e-07 -389.11865 0 Loop time of 0.506124 on 1 procs for 600 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.114580348 -389.118651327 -389.118651327 Force two-norm initial, final = 0.382793 8.82577e-10 Force max component initial, final = 0.290858 5.62679e-10 Final line search alpha, max atom move = 1 5.62679e-10 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41998 | 0.41998 | 0.41998 | 0.0 | 82.98 Neigh | 0.022816 | 0.022816 | 0.022816 | 0.0 | 4.51 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 3.12 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00062895 | 0.00062895 | 0.00062895 | 0.0 | 0.12 Other | | 0.0468 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709809 -389.0259 -389.0259 120.52439 -38.170612 106.85466 292.88911 -389.0259 0 1709900 -389.03042 -389.03042 1.9600828 1.8572636 2.2485504 1.7744343 -389.03042 0 1710000 -389.03042 -389.03042 -0.10449112 0.08550015 -0.54697693 0.14800341 -389.03042 0 1710100 -389.03042 -389.03042 -0.12477464 -0.22886281 -0.024081606 -0.1213795 -389.03042 0 1710200 -389.03042 -389.03042 -0.1506653 -0.12709007 -0.17666535 -0.14824047 -389.03042 0 1710300 -389.03042 -389.03042 -3.3407408e-06 -4.0075012e-05 6.7170681e-05 -3.7117891e-05 -389.03042 0 1710400 -389.03042 -389.03042 1.7972145e-05 -1.7718399e-05 3.5877059e-05 3.5757776e-05 -389.03042 0 1710500 -389.03042 -389.03042 1.5201902e-08 1.5007566e-08 8.7063712e-11 3.0511076e-08 -389.03042 0 1710506 -389.03042 -389.03042 5.8523555e-08 5.8379564e-08 3.3354998e-08 8.3836104e-08 -389.03042 0 Loop time of 0.537275 on 1 procs for 697 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.025898818 -389.03042452 -389.03042452 Force two-norm initial, final = 0.449182 2.1748e-10 Force max component initial, final = 0.353181 1.01091e-10 Final line search alpha, max atom move = 1 1.01091e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44561 | 0.44561 | 0.44561 | 0.0 | 82.94 Neigh | 0.0268 | 0.0268 | 0.0268 | 0.0 | 4.99 Comm | 0.016621 | 0.016621 | 0.016621 | 0.0 | 3.09 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.03 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.12 Other | | 0.04746 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1710506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710506 -388.93215 -388.93215 195.03715 17.99569 140.29043 426.82533 -388.93215 0 1710600 -388.93763 -388.93763 -4.7922109 -5.4246532 -4.2773144 -4.6746652 -388.93763 0 1710700 -388.93767 -388.93767 -2.1015951 -3.4695562 -2.1171064 -0.71812262 -388.93767 0 1710800 -388.93767 -388.93767 -0.48449925 -0.47640216 -0.74366264 -0.23343296 -388.93767 0 1710900 -388.93767 -388.93767 -0.11160797 0.14478205 -0.28468495 -0.19492102 -388.93767 0 1711000 -388.93767 -388.93767 -0.082741728 -0.076757014 -0.09984547 -0.071622698 -388.93767 0 1711066 -388.93767 -388.93767 -0.02328657 -0.041605738 -0.017838422 -0.010415551 -388.93767 0 Loop time of 0.473976 on 1 procs for 560 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.932145153 -388.937671456 -388.937671456 Force two-norm initial, final = 0.59752 5.68608e-05 Force max component initial, final = 0.514822 5.02165e-05 Final line search alpha, max atom move = 1 5.02165e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36936 | 0.36936 | 0.36936 | 0.0 | 77.93 Neigh | 0.046882 | 0.046882 | 0.046882 | 0.0 | 9.89 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 3.39 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.04106 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 104 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711066 -388.84214 -388.84214 250.69926 79.418778 152.48891 520.1901 -388.84214 0 1711100 -388.8479 -388.8479 -15.383228 -19.059319 -22.570145 -4.5202208 -388.8479 0 1711200 -388.84827 -388.84827 1.434434 0.61085287 0.94461604 2.7478332 -388.84827 0 1711300 -388.84828 -388.84828 1.329674 1.2828558 1.8028452 0.90332107 -388.84828 0 1711400 -388.84828 -388.84828 -0.062626037 -0.26893719 0.71661437 -0.63555529 -388.84828 0 1711500 -388.84828 -388.84828 -0.0036559363 -0.0021983467 -0.012078003 0.0033085407 -388.84828 0 1711600 -388.84828 -388.84828 1.126855e-06 -2.8545052e-05 -2.0664477e-05 5.2590094e-05 -388.84828 0 1711700 -388.84828 -388.84828 -4.8894523e-06 -5.9479802e-06 -4.7332651e-06 -3.9871117e-06 -388.84828 0 1711800 -388.84828 -388.84828 1.7112764e-07 -6.4133018e-07 -4.0569698e-07 1.5604101e-06 -388.84828 0 1711900 -388.84828 -388.84828 -7.5463361e-09 -1.9246714e-08 -1.4018417e-08 1.0626122e-08 -388.84828 0 1711969 -388.84828 -388.84828 -2.8564847e-09 -9.5970298e-09 -9.2571783e-10 1.9532935e-09 -388.84828 0 Loop time of 0.73208 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.842142187 -388.848276284 -388.848276284 Force two-norm initial, final = 0.705904 1.40094e-11 Force max component initial, final = 0.627698 1.15883e-11 Final line search alpha, max atom move = 1 1.15883e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60683 | 0.60683 | 0.60683 | 0.0 | 82.89 Neigh | 0.034755 | 0.034755 | 0.034755 | 0.0 | 4.75 Comm | 0.022688 | 0.022688 | 0.022688 | 0.0 | 3.10 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.11 Other | | 0.06682 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15438 ave 15438 max 15438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15438 Ave neighs/atom = 133.086 Neighbor list builds = 82 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711969 -388.76119 -388.76119 234.40724 75.254877 131.15628 496.81055 -388.76119 0 1712000 -388.76638 -388.76638 -146.58033 -139.05685 -184.2284 -116.45575 -388.76638 0 1712100 -388.76676 -388.76676 -0.091477784 0.31472763 -0.27093615 -0.31822483 -388.76676 0 1712200 -388.76676 -388.76676 0.039738331 0.22610491 -0.20503547 0.098145558 -388.76676 0 1712300 -388.76676 -388.76676 0.0041166452 -0.0099612319 0.013968785 0.0083423825 -388.76676 0 1712400 -388.76676 -388.76676 1.2054601e-06 2.2740135e-06 1.4882752e-06 -1.4590834e-07 -388.76676 0 1712500 -388.76676 -388.76676 -3.5556994e-08 -2.2648046e-08 -3.2573182e-07 2.4170888e-07 -388.76676 0 1712600 -388.76676 -388.76676 7.4772443e-09 1.718596e-10 6.4974508e-09 1.5762423e-08 -388.76676 0 1712646 -388.76676 -388.76676 -6.1039295e-10 -1.3445688e-09 -2.5585355e-10 -2.3075646e-10 -388.76676 0 Loop time of 0.550836 on 1 procs for 677 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 = -388.761190669 -388.766757017 -388.766757017 Force two-norm initial, final = 0.667043 2.25312e-12 Force max component initial, final = 0.599807 1.62431e-12 Final line search alpha, max atom move = 1 1.62431e-12 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44962 | 0.44962 | 0.44962 | 0.0 | 81.62 Neigh | 0.033858 | 0.033858 | 0.033858 | 0.0 | 6.15 Comm | 0.017268 | 0.017268 | 0.017268 | 0.0 | 3.13 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.03 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.11 Other | | 0.04932 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712646 -388.69045 -388.69045 211.96313 68.220382 101.15301 466.516 -388.69045 0 1712700 -388.69602 -388.69602 51.738766 62.012722 32.333737 60.869838 -388.69602 0 1712800 -388.69622 -388.69622 -1.6379912 -0.010592287 -5.7630103 0.85962889 -388.69622 0 1712900 -388.69622 -388.69622 -0.0068677532 0.096431615 -0.045446079 -0.071588795 -388.69622 0 1712988 -388.69622 -388.69622 -0.011061174 -0.0069453296 -0.021431562 -0.0048066288 -388.69622 0 Loop time of 0.303022 on 1 procs for 342 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 = -388.690445426 -388.696222771 -388.696222771 Force two-norm initial, final = 0.620999 5.37571e-05 Force max component initial, final = 0.563528 2.59041e-05 Final line search alpha, max atom move = 1 2.59041e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22514 | 0.22514 | 0.22514 | 0.0 | 74.30 Neigh | 0.041699 | 0.041699 | 0.041699 | 0.0 | 13.76 Comm | 0.010402 | 0.010402 | 0.010402 | 0.0 | 3.43 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.12 Other | | 0.02537 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 98 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1712988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712988 -388.63627 -388.63627 266.03793 183.83848 106.83829 507.43703 -388.63627 0 1713000 -388.64157 -388.64157 6.1518543 -34.856456 -13.780447 67.092465 -388.64157 0 1713100 -388.64473 -388.64473 -16.854025 -26.71233 -14.326743 -9.5230022 -388.64473 0 1713200 -388.6448 -388.6448 0.61965181 -0.41910564 4.2497023 -1.9716412 -388.6448 0 1713300 -388.64481 -388.64481 -0.09114201 -0.87869596 -0.13390378 0.73917371 -388.64481 0 1713400 -388.64481 -388.64481 4.1539171e-05 0.0079473448 0.0077715552 -0.015594282 -388.64481 0 1713500 -388.64481 -388.64481 -6.19432e-07 1.5971433e-05 -7.2073833e-05 5.4244104e-05 -388.64481 0 1713507 -388.64481 -388.64481 -1.3024667e-05 5.1232574e-06 -4.6088777e-06 -3.9588379e-05 -388.64481 0 Loop time of 0.453271 on 1 procs for 519 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.636267826 -388.644806802 -388.644806802 Force two-norm initial, final = 0.699286 6.76513e-08 Force max component initial, final = 0.613323 4.78482e-08 Final line search alpha, max atom move = 1 4.78482e-08 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34245 | 0.34245 | 0.34245 | 0.0 | 75.55 Neigh | 0.056679 | 0.056679 | 0.056679 | 0.0 | 12.50 Comm | 0.015995 | 0.015995 | 0.015995 | 0.0 | 3.53 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.03 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.11 Other | | 0.03754 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15402 ave 15402 max 15402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15402 Ave neighs/atom = 132.776 Neighbor list builds = 134 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713507 -388.61057 -388.61057 303.95835 323.97704 138.17458 449.72342 -388.61057 0 1713600 -388.61794 -388.61794 6.6653636 5.7917925 5.5548806 8.6494177 -388.61794 0 1713700 -388.61837 -388.61837 -6.7328176 -7.5785327 -2.6290959 -9.9908242 -388.61837 0 1713800 -388.61843 -388.61843 -0.20074892 -0.30829073 0.18731271 -0.48126875 -388.61843 0 1713900 -388.61843 -388.61843 0.13339275 0.026845919 0.32420542 0.049126907 -388.61843 0 1714000 -388.61843 -388.61843 0.0012977632 -0.0056609274 0.0034671613 0.0060870558 -388.61843 0 1714098 -388.61843 -388.61843 0.0018171161 0.0017560825 0.0014180592 0.0022772066 -388.61843 0 Loop time of 0.514048 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 = -388.610567798 -388.618429562 -388.618429562 Force two-norm initial, final = 0.714005 3.8969e-06 Force max component initial, final = 0.544112 2.75531e-06 Final line search alpha, max atom move = 1 2.75531e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39212 | 0.39212 | 0.39212 | 0.0 | 76.28 Neigh | 0.060461 | 0.060461 | 0.060461 | 0.0 | 11.76 Comm | 0.017599 | 0.017599 | 0.017599 | 0.0 | 3.42 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.04324 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 Neighbor list builds = 145 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1714098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714098 -388.60526 -388.60526 282.137 362.63927 136.41909 347.35262 -388.60526 0 1714100 -388.60539 -388.60539 -5.2889176 -37.068995 57.217146 -36.014904 -388.60539 0 1714200 -388.60959 -388.60959 -76.769593 -90.002733 -85.8453 -54.460746 -388.60959 0 1714300 -388.60979 -388.60979 -3.1599342 1.4218968 -0.87543117 -10.026268 -388.60979 0 1714400 -388.60979 -388.60979 -3.2852893 -5.1428267 -3.6945712 -1.0184701 -388.60979 0 1714500 -388.60979 -388.60979 -0.012230921 -0.0015262546 -0.0053475505 -0.029818959 -388.60979 0 1714600 -388.60979 -388.60979 -0.0092984191 0.001871927 -0.0052110848 -0.024556099 -388.60979 0 1714700 -388.60979 -388.60979 -0.0020310917 0.0053856332 0.0028117734 -0.014290682 -388.60979 0 1714800 -388.60979 -388.60979 -2.4162279e-05 -9.8689376e-05 -6.0978788e-05 8.7181327e-05 -388.60979 0 1714900 -388.60979 -388.60979 -1.067032e-07 5.0659202e-07 2.9448091e-07 -1.1211825e-06 -388.60979 0 1714980 -388.60979 -388.60979 -4.8339197e-08 -5.8995721e-08 -8.5416883e-11 -8.5936452e-08 -388.60979 0 Loop time of 0.746745 on 1 procs for 882 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.605255857 -388.60979134 -388.60979134 Force two-norm initial, final = 0.642351 1.32725e-10 Force max component initial, final = 0.439265 1.04104e-10 Final line search alpha, max atom move = 1 1.04104e-10 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58468 | 0.58468 | 0.58468 | 0.0 | 78.30 Neigh | 0.071681 | 0.071681 | 0.071681 | 0.0 | 9.60 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 3.32 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.02 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.11 Other | | 0.06462 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 Neighbor list builds = 182 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 : 1714980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714980 -388.60692 -388.60692 182.10735 268.54753 86.027781 191.74674 -388.60692 0 1715000 -388.60784 -388.60784 -9.2307051 -10.819116 -10.091376 -6.7816231 -388.60784 0 1715100 -388.60817 -388.60817 0.59004611 5.8705367 3.7220838 -7.8224822 -388.60817 0 1715200 -388.60822 -388.60822 0.60299358 0.26894604 0.22530192 1.3147328 -388.60822 0 1715300 -388.60822 -388.60822 -0.39732815 -0.47848297 -0.35299875 -0.36050271 -388.60822 0 1715400 -388.60822 -388.60822 0.022365372 0.016882284 0.025066816 0.025147017 -388.60822 0 1715500 -388.60822 -388.60822 -0.00027791041 -0.00029074903 -0.00026590936 -0.00027707283 -388.60822 0 1715600 -388.60822 -388.60822 7.4065334e-07 6.1401788e-07 8.520664e-07 7.5587573e-07 -388.60822 0 1715700 -388.60822 -388.60822 -1.0001755e-07 -6.1397804e-08 -1.1566744e-07 -1.2298741e-07 -388.60822 0 1715720 -388.60822 -388.60822 -2.7872277e-09 -4.0706269e-09 -1.3035697e-10 -4.1606992e-09 -388.60822 0 Loop time of 0.597198 on 1 procs for 740 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606920633 -388.608219025 -388.608219025 Force two-norm initial, final = 0.418287 1.40725e-11 Force max component initial, final = 0.32562 5.04541e-12 Final line search alpha, max atom move = 1 5.04541e-12 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47598 | 0.47598 | 0.47598 | 0.0 | 79.70 Neigh | 0.049154 | 0.049154 | 0.049154 | 0.0 | 8.23 Comm | 0.019454 | 0.019454 | 0.019454 | 0.0 | 3.26 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.11 Other | | 0.05181 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 Neighbor list builds = 116 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715720 -388.60758 -388.60758 85.911454 139.05463 34.986807 83.692926 -388.60758 0 1715800 -388.60783 -388.60783 -1.120138 -1.5484243 -1.8627091 0.05071942 -388.60783 0 1715900 -388.60783 -388.60783 -0.78155555 -0.62994365 -0.9091099 -0.8056131 -388.60783 0 1716000 -388.60783 -388.60783 -0.24351249 -0.49885167 0.32504 -0.55672581 -388.60783 0 1716100 -388.60783 -388.60783 -2.4719668 -2.1731793 -2.3891533 -2.8535678 -388.60783 0 1716200 -388.60783 -388.60783 0.17637564 0.10977915 0.22176809 0.19757968 -388.60783 0 1716300 -388.60783 -388.60783 0.0013984529 0.0069868827 -0.0060424866 0.0032509627 -388.60783 0 1716400 -388.60783 -388.60783 0.0001789104 0.0002692653 3.147913e-08 0.00026743442 -388.60783 0 1716500 -388.60783 -388.60783 -5.2788035e-06 -6.8394278e-06 -9.5533383e-06 5.5635566e-07 -388.60783 0 1716585 -388.60783 -388.60783 -1.0569178e-07 -1.1379003e-07 -6.5027827e-08 -1.3825748e-07 -388.60783 0 Loop time of 0.704718 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607578881 -388.607832394 -388.607832394 Force two-norm initial, final = 0.203096 2.33958e-10 Force max component initial, final = 0.168703 1.67745e-10 Final line search alpha, max atom move = 1 1.67745e-10 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60204 | 0.60204 | 0.60204 | 0.0 | 85.43 Neigh | 0.0095606 | 0.0095606 | 0.0095606 | 0.0 | 1.36 Comm | 0.02184 | 0.02184 | 0.02184 | 0.0 | 3.10 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.12 Other | | 0.07028 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15372 ave 15372 max 15372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15372 Ave neighs/atom = 132.517 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716585 -388.6079 -388.6079 -24.072116 -30.149756 -18.888924 -23.177669 -388.6079 0 1716600 -388.60791 -388.60791 8.1447809 6.9019194 9.669995 7.8624284 -388.60791 0 1716700 -388.60792 -388.60792 -0.013492493 -0.010243221 0.025881102 -0.05611536 -388.60792 0 1716800 -388.60792 -388.60792 0.19576969 0.2398315 0.31529387 0.032183704 -388.60792 0 1716900 -388.60792 -388.60792 0.01318065 0.053541051 0.0013172123 -0.015316312 -388.60792 0 1717000 -388.60792 -388.60792 -0.00016589109 -0.00016590764 -0.00017989231 -0.00015187332 -388.60792 0 1717100 -388.60792 -388.60792 -1.1045549e-09 -3.9466728e-08 1.4826129e-08 2.1326934e-08 -388.60792 0 1717115 -388.60792 -388.60792 -2.4894559e-08 1.1522618e-08 1.1306914e-07 -1.9927544e-07 -388.60792 0 Loop time of 0.390001 on 1 procs for 530 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.607901061 -388.607920272 -388.607920272 Force two-norm initial, final = 0.0520146 3.04031e-10 Force max component initial, final = 0.036588 2.41825e-10 Final line search alpha, max atom move = 1 2.41825e-10 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33633 | 0.33633 | 0.33633 | 0.0 | 86.24 Neigh | 0.0031254 | 0.0031254 | 0.0031254 | 0.0 | 0.80 Comm | 0.01255 | 0.01255 | 0.01255 | 0.0 | 3.22 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.03 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.12 Other | | 0.0374 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717115 -388.60808 -388.60808 -127.13064 -186.61446 -71.774862 -123.0026 -388.60808 0 1717200 -388.6086 -388.6086 -8.2688306 -9.7210155 -14.301119 -0.78435733 -388.6086 0 1717300 -388.60861 -388.60861 0.21542325 0.70636738 0.17491098 -0.23500859 -388.60861 0 1717400 -388.60861 -388.60861 0.43524769 -0.36420517 0.10783768 1.5621106 -388.60861 0 1717500 -388.60861 -388.60861 0.01811059 0.016029069 0.020596572 0.01770613 -388.60861 0 1717600 -388.60861 -388.60861 0.00081908023 0.00089287929 0.00076393543 0.00080042598 -388.60861 0 1717700 -388.60861 -388.60861 3.6818964e-06 5.0233563e-05 -4.5742087e-05 6.5542135e-06 -388.60861 0 1717800 -388.60861 -388.60861 4.2076894e-08 -4.1753919e-07 5.2432314e-07 1.9446734e-08 -388.60861 0 1717900 -388.60861 -388.60861 1.684866e-09 -2.9914698e-10 -1.0052516e-09 6.3589965e-09 -388.60861 0 1717910 -388.60861 -388.60861 3.3498552e-09 4.6823545e-09 1.02323e-08 -4.8650886e-09 -388.60861 0 Loop time of 0.589275 on 1 procs for 795 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60807796 -388.608613777 -388.608613777 Force two-norm initial, final = 0.287409 1.67342e-11 Force max component initial, final = 0.226447 1.2411e-11 Final line search alpha, max atom move = 1 1.2411e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50211 | 0.50211 | 0.50211 | 0.0 | 85.21 Neigh | 0.012715 | 0.012715 | 0.012715 | 0.0 | 2.16 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 3.22 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.03 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.12 Other | | 0.05461 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15389 ave 15389 max 15389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15389 Ave neighs/atom = 132.664 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717910 -388.60971 -388.60971 -206.65148 -281.31013 -125.79199 -212.85231 -388.60971 0 1718000 -388.61152 -388.61152 -47.412805 -30.257005 -54.76158 -57.21983 -388.61152 0 1718100 -388.61155 -388.61155 0.41418616 -0.0011296144 0.89850894 0.34517914 -388.61155 0 1718200 -388.61155 -388.61155 0.064088667 -0.096788174 0.17463598 0.11441819 -388.61155 0 1718300 -388.61155 -388.61155 0.092266862 0.096095027 0.080189501 0.10051606 -388.61155 0 1718400 -388.61155 -388.61155 0.0081706474 0.020726565 0.031340954 -0.027555577 -388.61155 0 1718408 -388.61155 -388.61155 0.0052314335 0.0047161738 0.004601979 0.0063761477 -388.61155 0 Loop time of 0.394426 on 1 procs for 498 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 = -388.609708708 -388.611553808 -388.611553808 Force two-norm initial, final = 0.460051 1.62993e-05 Force max component initial, final = 0.341226 7.73327e-06 Final line search alpha, max atom move = 1 7.73327e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31059 | 0.31059 | 0.31059 | 0.0 | 78.75 Neigh | 0.036207 | 0.036207 | 0.036207 | 0.0 | 9.18 Comm | 0.013674 | 0.013674 | 0.013674 | 0.0 | 3.47 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.10 Other | | 0.03342 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15396 ave 15396 max 15396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15396 Ave neighs/atom = 132.724 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 : 1718408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718408 -388.61891 -388.61891 -260.00214 -303.96877 -179.30592 -296.73173 -388.61891 0 1718500 -388.62268 -388.62268 -4.2748419 11.255837 27.54137 -51.621733 -388.62268 0 1718600 -388.62302 -388.62302 9.8223454 20.717513 25.293668 -16.544145 -388.62302 0 1718700 -388.62314 -388.62314 2.656642 7.9653711 9.9710218 -9.9664669 -388.62314 0 1718800 -388.62316 -388.62316 1.1410202 2.4455102 0.29181787 0.68573254 -388.62316 0 1718900 -388.62316 -388.62316 1.5826676 1.7277449 2.1154804 0.90477754 -388.62316 0 1719000 -388.62316 -388.62316 0.66264133 0.59024224 0.64246084 0.75522093 -388.62316 0 1719100 -388.62316 -388.62316 0.40327695 0.5355233 0.49251866 0.18178888 -388.62316 0 1719200 -388.62316 -388.62316 0.055280211 0.059444172 0.060480711 0.045915751 -388.62316 0 1719300 -388.62316 -388.62316 3.922494e-05 1.2096223e-05 4.9037225e-05 5.6541373e-05 -388.62316 0 1719400 -388.62316 -388.62316 -7.8536069e-07 -1.0717724e-06 -1.2504224e-06 -3.3887298e-08 -388.62316 0 1719500 -388.62316 -388.62316 -5.5514401e-09 -4.6472055e-09 -6.1607778e-09 -5.846337e-09 -388.62316 0 1719517 -388.62316 -388.62316 -9.2043923e-10 -4.0694346e-09 2.8287068e-09 -1.5205899e-09 -388.62316 0 Loop time of 1.02877 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.618914794 -388.623163319 -388.623163319 Force two-norm initial, final = 0.571227 9.36297e-12 Force max component initial, final = 0.368459 4.929e-12 Final line search alpha, max atom move = 1 4.929e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73118 | 0.73118 | 0.73118 | 0.0 | 71.07 Neigh | 0.17477 | 0.17477 | 0.17477 | 0.0 | 16.99 Comm | 0.038462 | 0.038462 | 0.038462 | 0.0 | 3.74 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.10 Other | | 0.08312 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15412 ave 15412 max 15412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15412 Ave neighs/atom = 132.862 Neighbor list builds = 419 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719517 -388.64413 -388.64413 -267.30811 -234.81124 -197.48975 -369.62333 -388.64413 0 1719600 -388.65159 -388.65159 0.96151142 -5.7246332 14.112859 -5.5036916 -388.65159 0 1719700 -388.65221 -388.65221 -1.1576069 -1.9236288 -2.1455301 0.59633828 -388.65221 0 1719800 -388.65222 -388.65222 -1.5600805 -3.4454447 -3.1671211 1.9323242 -388.65222 0 1719900 -388.65222 -388.65222 -0.98977899 -1.1655111 -0.94125182 -0.86257403 -388.65222 0 1720000 -388.65222 -388.65222 -0.0068777095 0.0031253185 -0.0062844517 -0.017473995 -388.65222 0 1720100 -388.65222 -388.65222 -0.0023720143 -0.010540093 -0.0009726956 0.0043967461 -388.65222 0 1720200 -388.65222 -388.65222 -0.0049348658 -0.049739705 0.00049934977 0.034435758 -388.65222 0 1720300 -388.65222 -388.65222 -0.00011862184 0.0036734521 -0.0042440132 0.00021469554 -388.65222 0 1720400 -388.65222 -388.65222 -2.9376253e-06 -4.8863737e-06 -2.5150596e-06 -1.4114426e-06 -388.65222 0 1720500 -388.65222 -388.65222 3.1894601e-07 3.038821e-07 3.6099832e-07 2.9195761e-07 -388.65222 0 1720568 -388.65222 -388.65222 1.2751977e-09 6.5702274e-09 -3.596236e-09 8.516018e-10 -388.65222 0 Loop time of 0.860206 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.644132548 -388.652216747 -388.652216747 Force two-norm initial, final = 0.604202 1.33775e-11 Force max component initial, final = 0.447619 7.94684e-12 Final line search alpha, max atom move = 1 7.94684e-12 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69794 | 0.69794 | 0.69794 | 0.0 | 81.14 Neigh | 0.054148 | 0.054148 | 0.054148 | 0.0 | 6.29 Comm | 0.029138 | 0.029138 | 0.029138 | 0.0 | 3.39 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.11 Other | | 0.07784 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 131 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 : 1720568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720568 -388.69815 -388.69815 -293.02613 -160.5324 -179.12853 -539.41744 -388.69815 0 1720600 -388.70806 -388.70806 53.573877 -62.656045 -50.416183 273.79386 -388.70806 0 1720700 -388.71075 -388.71075 -16.714333 -18.216323 -16.424139 -15.502536 -388.71075 0 1720800 -388.71076 -388.71076 0.13681849 0.014932788 -0.10767689 0.50319956 -388.71076 0 1720900 -388.71077 -388.71077 0.068560499 0.24933384 0.11173784 -0.15539019 -388.71077 0 1721000 -388.71077 -388.71077 0.0064102773 0.024205008 -0.022612082 0.017637906 -388.71077 0 1721100 -388.71077 -388.71077 0.0041122488 0.0031641147 0.0050606761 0.0041119557 -388.71077 0 1721200 -388.71077 -388.71077 0.00013749072 5.4818817e-05 -8.5624814e-05 0.00044327815 -388.71077 0 1721300 -388.71077 -388.71077 0.0017670834 0.0016996981 0.0017320852 0.0018694668 -388.71077 0 1721302 -388.71077 -388.71077 1.2044901e-05 0.00077717228 -0.00077105006 3.0012482e-05 -388.71077 0 Loop time of 0.605346 on 1 procs for 734 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.698149742 -388.710765635 -388.710765635 Force two-norm initial, final = 0.744197 1.33155e-06 Force max component initial, final = 0.652415 9.38593e-07 Final line search alpha, max atom move = 1 9.38593e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47592 | 0.47592 | 0.47592 | 0.0 | 78.62 Neigh | 0.055467 | 0.055467 | 0.055467 | 0.0 | 9.16 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 3.45 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.11 Other | | 0.05225 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 146 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 : 1721302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721302 -388.78401 -388.78401 -287.74718 -88.846175 -151.98312 -622.41225 -388.78401 0 1721400 -388.793 -388.793 7.6197076 18.34815 36.221146 -31.710173 -388.793 0 1721500 -388.7934 -388.7934 1.9929754 -4.5258029 -0.53665873 11.041388 -388.7934 0 1721600 -388.79344 -388.79344 0.23520592 0.89579213 1.0343413 -1.2245156 -388.79344 0 1721700 -388.79344 -388.79344 0.32548168 3.3150746 -1.525632 -0.81299754 -388.79344 0 1721800 -388.79344 -388.79344 -0.16302155 -0.17702306 -0.090640779 -0.22140081 -388.79344 0 1721900 -388.79344 -388.79344 -0.017296874 -0.031150143 0.0019313524 -0.022671831 -388.79344 0 1722000 -388.79344 -388.79344 -0.045693784 -0.11679457 -0.074562147 0.054275368 -388.79344 0 1722100 -388.79344 -388.79344 -0.02363287 -0.010171207 -0.045157034 -0.01557037 -388.79344 0 1722148 -388.79344 -388.79344 -0.002412539 -0.0028230587 -0.0023784864 -0.0020360719 -388.79344 0 Loop time of 0.812903 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.784010762 -388.793444608 -388.793444608 Force two-norm initial, final = 0.812336 5.1167e-06 Force max component initial, final = 0.751803 3.40602e-06 Final line search alpha, max atom move = 1 3.40602e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56995 | 0.56995 | 0.56995 | 0.0 | 70.11 Neigh | 0.14554 | 0.14554 | 0.14554 | 0.0 | 17.90 Comm | 0.03094 | 0.03094 | 0.03094 | 0.0 | 3.81 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.10 Other | | 0.06547 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 335 Dangerous builds = 240 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722148 -388.88472 -388.88472 -315.6283 -100.38959 -162.37345 -684.12185 -388.88472 0 1722200 -388.8932 -388.8932 53.302214 58.368199 69.172391 32.366052 -388.8932 0 1722300 -388.89365 -388.89365 -0.059230576 -0.30718187 0.72373925 -0.59424911 -388.89365 0 1722400 -388.89366 -388.89366 -0.74622526 -0.32699022 -1.645428 -0.26625752 -388.89366 0 1722500 -388.89366 -388.89366 -0.063435648 0.6928639 -1.228855 0.34568413 -388.89366 0 1722600 -388.89366 -388.89366 0.017277126 0.10410284 -0.10918614 0.05691468 -388.89366 0 1722700 -388.89366 -388.89366 0.024795599 0.031586925 0.0084086893 0.034391184 -388.89366 0 1722800 -388.89366 -388.89366 0.00095297565 0.0012822447 0.0014686209 0.00010806129 -388.89366 0 1722900 -388.89366 -388.89366 -0.00017276935 -0.00022838314 -0.00012004324 -0.00016988165 -388.89366 0 1723000 -388.89366 -388.89366 8.8138884e-09 -5.6044657e-08 4.8022607e-09 7.7684062e-08 -388.89366 0 1723041 -388.89366 -388.89366 -1.7504828e-09 2.3292315e-09 -1.9525419e-09 -5.628138e-09 -388.89366 0 Loop time of 0.75191 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.884718901 -388.893661034 -388.893661034 Force two-norm initial, final = 0.891979 9.32544e-12 Force max component initial, final = 0.825586 6.79335e-12 Final line search alpha, max atom move = 1 6.79335e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61501 | 0.61501 | 0.61501 | 0.0 | 81.79 Neigh | 0.04127 | 0.04127 | 0.04127 | 0.0 | 5.49 Comm | 0.025038 | 0.025038 | 0.025038 | 0.0 | 3.33 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.12 Other | | 0.06954 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15490 ave 15490 max 15490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15490 Ave neighs/atom = 133.534 Neighbor list builds = 96 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723041 -388.99872 -388.99872 -334.04271 -94.007385 -165.16415 -742.95661 -388.99872 0 1723100 -389.0078 -389.0078 -2.2436032 0.70591745 -15.062339 7.6256116 -389.0078 0 1723200 -389.00807 -389.00807 3.5388936 7.0509043 1.4936389 2.0721377 -389.00807 0 1723300 -389.00807 -389.00807 1.2235466 1.6346463 -0.012656108 2.0486497 -389.00807 0 1723400 -389.00807 -389.00807 0.32653675 0.42475529 0.3560814 0.19877356 -389.00807 0 1723500 -389.00807 -389.00807 0.10673172 0.12928856 -0.0059644121 0.196871 -389.00807 0 1723600 -389.00807 -389.00807 0.0065432114 0.03251334 -0.013271198 0.00038749264 -389.00807 0 1723631 -389.00807 -389.00807 -0.0066074764 -0.0046276507 -0.006927596 -0.0082671825 -389.00807 0 Loop time of 0.47417 on 1 procs for 590 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 = -388.998721971 -389.0080745 -389.0080745 Force two-norm initial, final = 0.964478 1.72116e-05 Force max component initial, final = 0.895891 9.97099e-06 Final line search alpha, max atom move = 1 9.97099e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3875 | 0.3875 | 0.3875 | 0.0 | 81.72 Neigh | 0.026638 | 0.026638 | 0.026638 | 0.0 | 5.62 Comm | 0.015362 | 0.015362 | 0.015362 | 0.0 | 3.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.12 Other | | 0.04401 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723631 -389.12228 -389.12228 -306.1947 -52.835998 -129.39035 -736.35776 -389.12228 0 1723700 -389.13093 -389.13093 4.711492 0.43611904 -12.10765 25.806007 -389.13093 0 1723800 -389.13114 -389.13114 -6.6501411 -10.174152 -13.949882 4.17361 -389.13114 0 1723900 -389.1312 -389.1312 -2.4175627 -5.3100735 -5.6061384 3.6635239 -389.1312 0 1724000 -389.1312 -389.1312 0.96018422 5.8661523 -2.9730975 -0.012502149 -389.1312 0 1724100 -389.13121 -389.13121 0.20445555 0.32105325 0.26673994 0.025573458 -389.13121 0 1724200 -389.13121 -389.13121 0.074850239 0.24360223 -0.10811721 0.089065689 -389.13121 0 1724300 -389.13121 -389.13121 0.064498515 0.14587227 0.0066547023 0.040968573 -389.13121 0 1724400 -389.13121 -389.13121 0.0013816013 -0.0015296954 0.0052810157 0.00039348354 -389.13121 0 1724500 -389.13121 -389.13121 4.4300486e-06 4.2051553e-06 4.6188831e-06 4.4661074e-06 -389.13121 0 1724600 -389.13121 -389.13121 2.9740302e-08 -3.0098534e-08 6.4711111e-08 5.460833e-08 -389.13121 0 1724700 -389.13121 -389.13121 3.6404256e-10 9.520064e-10 6.7374593e-09 -6.597338e-09 -389.13121 0 1724712 -389.13121 -389.13121 -1.3972246e-09 -8.5161318e-10 -1.0277154e-09 -2.3123453e-09 -389.13121 0 Loop time of 0.952121 on 1 procs for 1081 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 = -389.122276394 -389.131205068 -389.131205068 Force two-norm initial, final = 0.948248 3.4723e-12 Force max component initial, final = 0.887321 2.7871e-12 Final line search alpha, max atom move = 1 2.7871e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69499 | 0.69499 | 0.69499 | 0.0 | 72.99 Neigh | 0.14367 | 0.14367 | 0.14367 | 0.0 | 15.09 Comm | 0.034012 | 0.034012 | 0.034012 | 0.0 | 3.57 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.10 Other | | 0.07824 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15506 ave 15506 max 15506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15506 Ave neighs/atom = 133.672 Neighbor list builds = 353 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724712 -389.24738 -389.24738 -259.23093 -35.668313 -69.988488 -672.03599 -389.24738 0 1724800 -389.25519 -389.25519 8.3701474 11.218982 6.3396972 7.5517624 -389.25519 0 1724900 -389.25522 -389.25522 -0.16390865 -0.52723784 0.015051419 0.020460483 -389.25522 0 1725000 -389.25522 -389.25522 -1.0100143 0.27752829 -1.6901555 -1.6174158 -389.25522 0 1725100 -389.25522 -389.25522 -0.45836952 -1.0027574 -0.82359785 0.4512467 -389.25522 0 1725200 -389.25522 -389.25522 -0.22931441 -0.21701334 -0.22976732 -0.24116258 -389.25522 0 1725300 -389.25522 -389.25522 -0.0055650135 -0.0053769197 -0.012540917 0.0012227966 -389.25522 0 1725400 -389.25522 -389.25522 -0.0079017819 -0.050002013 0.032290521 -0.0059938536 -389.25522 0 1725479 -389.25522 -389.25522 0.0065005332 0.012494038 0.00051845742 0.0064891042 -389.25522 0 Loop time of 0.625974 on 1 procs for 767 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247379273 -389.255218237 -389.255218237 Force two-norm initial, final = 0.865442 1.70002e-05 Force max component initial, final = 0.809378 1.50373e-05 Final line search alpha, max atom move = 1 1.50373e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5065 | 0.5065 | 0.5065 | 0.0 | 80.91 Neigh | 0.040726 | 0.040726 | 0.040726 | 0.0 | 6.51 Comm | 0.020469 | 0.020469 | 0.020469 | 0.0 | 3.27 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.12 Other | | 0.05741 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 91 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725479 -389.36491 -389.36491 -205.5125 -67.726669 3.0381806 -551.849 -389.36491 0 1725500 -389.37037 -389.37037 -8.6429565 -24.644927 5.4087075 -6.6926496 -389.37037 0 1725600 -389.37062 -389.37062 15.764772 12.81234 11.467172 23.014805 -389.37062 0 1725700 -389.37065 -389.37065 -4.4902318 -2.4182142 -3.6868021 -7.3656791 -389.37065 0 1725800 -389.37065 -389.37065 -0.17365922 -0.85193843 -1.4566823 1.7876431 -389.37065 0 1725900 -389.37065 -389.37065 0.72087087 0.69050372 0.094180595 1.3779283 -389.37065 0 1726000 -389.37065 -389.37065 0.013513141 0.0026364094 0.057721524 -0.01981851 -389.37065 0 1726100 -389.37065 -389.37065 -0.30706706 -0.38992008 -0.2743866 -0.2568945 -389.37065 0 1726200 -389.37065 -389.37065 -0.40333761 -0.42353984 -0.31821793 -0.46825508 -389.37065 0 1726300 -389.37065 -389.37065 0.001144951 0.0019868855 -0.00017729991 0.0016252675 -389.37065 0 1726400 -389.37065 -389.37065 4.9206206e-05 8.6326851e-05 -8.4866524e-06 6.9778419e-05 -389.37065 0 1726500 -389.37065 -389.37065 9.0431606e-07 -1.094003e-05 3.7039928e-07 1.3282579e-05 -389.37065 0 1726600 -389.37065 -389.37065 7.6881606e-08 7.9998918e-08 7.0910064e-08 7.9735835e-08 -389.37065 0 1726700 -389.37065 -389.37065 -6.0433446e-09 -8.4506599e-09 -1.7461376e-08 7.782002e-09 -389.37065 0 1726785 -389.37065 -389.37065 8.0005388e-10 4.1397444e-09 -4.1741177e-10 -1.322171e-09 -389.37065 0 Loop time of 1.10956 on 1 procs for 1306 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.364910742 -389.3706526 -389.3706526 Force two-norm initial, final = 0.72011 6.02544e-12 Force max component initial, final = 0.664378 4.98182e-12 Final line search alpha, max atom move = 1 4.98182e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86045 | 0.86045 | 0.86045 | 0.0 | 77.55 Neigh | 0.11234 | 0.11234 | 0.11234 | 0.0 | 10.12 Comm | 0.037596 | 0.037596 | 0.037596 | 0.0 | 3.39 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.0012977 | 0.0012977 | 0.0012977 | 0.0 | 0.12 Other | | 0.09765 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 268 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 : 1726785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726785 -389.46478 -389.46478 -181.60062 -134.53133 35.933086 -446.20363 -389.46478 0 1726800 -389.46851 -389.46851 -3.0799562 4.1420324 7.365042 -20.746943 -389.46851 0 1726900 -389.46882 -389.46882 -7.8055666 -19.386375 0.67393022 -4.7042551 -389.46882 0 1727000 -389.46883 -389.46883 0.45785543 0.05796589 0.94145951 0.3741409 -389.46883 0 1727100 -389.46883 -389.46883 0.073471878 0.028885614 0.048591976 0.14293804 -389.46883 0 1727200 -389.46883 -389.46883 -0.00081559195 -0.039172423 0.19367747 -0.15695182 -389.46883 0 1727300 -389.46883 -389.46883 0.0005808058 0.00065297876 0.00053188392 0.00055755473 -389.46883 0 1727400 -389.46883 -389.46883 -5.8908436e-05 -4.1913547e-05 -8.2529188e-05 -5.2282572e-05 -389.46883 0 1727483 -389.46883 -389.46883 6.3611836e-08 6.7889243e-08 6.8003662e-08 5.4942603e-08 -389.46883 0 Loop time of 0.57 on 1 procs for 698 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.46477522 -389.468834012 -389.468834012 Force two-norm initial, final = 0.606972 1.55604e-10 Force max component initial, final = 0.537058 8.1821e-11 Final line search alpha, max atom move = 1 8.1821e-11 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46343 | 0.46343 | 0.46343 | 0.0 | 81.30 Neigh | 0.034655 | 0.034655 | 0.034655 | 0.0 | 6.08 Comm | 0.01849 | 0.01849 | 0.01849 | 0.0 | 3.24 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.11 Other | | 0.05266 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1727483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727483 -389.54169 -389.54169 -160.20093 -176.91392 34.786513 -338.47537 -389.54169 0 1727500 -389.54406 -389.54406 -41.538106 -78.236065 28.422517 -74.800769 -389.54406 0 1727600 -389.54423 -389.54423 -9.1232972 -7.921215 -10.666504 -8.7821723 -389.54423 0 1727700 -389.54424 -389.54424 0.21644198 1.3986901 0.44030009 -1.1896643 -389.54424 0 1727800 -389.54424 -389.54424 0.025261036 0.43443931 -0.41004905 0.05139285 -389.54424 0 1727900 -389.54424 -389.54424 -0.02104521 -0.27169147 0.29309276 -0.08453692 -389.54424 0 1728000 -389.54424 -389.54424 -0.0076152167 -0.015281462 0.0034575882 -0.011021776 -389.54424 0 1728100 -389.54424 -389.54424 -0.00023370247 0.00061198693 -0.0013117468 -1.3475916e-06 -389.54424 0 1728141 -389.54424 -389.54424 0.00063502396 0.0013860323 6.2972501e-05 0.00045606711 -389.54424 0 Loop time of 0.503655 on 1 procs for 658 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 = -389.541692377 -389.544239823 -389.544239823 Force two-norm initial, final = 0.494815 1.77108e-06 Force max component initial, final = 0.407313 1.66775e-06 Final line search alpha, max atom move = 1 1.66775e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4176 | 0.4176 | 0.4176 | 0.0 | 82.91 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 4.47 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 3.19 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.03 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.12 Other | | 0.04669 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 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 : 1728141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728141 -389.59333 -389.59333 -106.40994 -150.27075 36.612225 -205.57129 -389.59333 0 1728200 -389.59438 -389.59438 0.12693939 2.4517995 4.579245 -6.6502263 -389.59438 0 1728300 -389.5944 -389.5944 0.37801685 0.46001956 0.31683021 0.35720078 -389.5944 0 1728400 -389.5944 -389.5944 0.0086670131 0.027129432 -0.054763305 0.053634911 -389.5944 0 1728500 -389.5944 -389.5944 0.0038779919 0.037452849 -0.021708455 -0.004110418 -389.5944 0 1728600 -389.5944 -389.5944 1.5484363e-05 -9.5722386e-06 -3.9444619e-05 9.5469946e-05 -389.5944 0 1728700 -389.5944 -389.5944 1.7958185e-07 1.6014887e-07 2.0748262e-07 1.7111406e-07 -389.5944 0 1728800 -389.5944 -389.5944 1.4169944e-09 2.1156178e-09 -4.2043062e-10 2.5557959e-09 -389.5944 0 1728817 -389.5944 -389.5944 2.4275453e-09 8.8591066e-09 -2.1522771e-09 5.7580652e-10 -389.5944 0 Loop time of 0.498497 on 1 procs for 676 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 = -389.593333293 -389.594395629 -389.594395629 Force two-norm initial, final = 0.329214 1.24729e-11 Force max component initial, final = 0.247334 1.06587e-11 Final line search alpha, max atom move = 1 1.06587e-11 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42657 | 0.42657 | 0.42657 | 0.0 | 85.57 Neigh | 0.0071156 | 0.0071156 | 0.0071156 | 0.0 | 1.43 Comm | 0.015417 | 0.015417 | 0.015417 | 0.0 | 3.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.11 Other | | 0.0487 | | | 9.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728817 -389.6194 -389.6194 -40.318683 -89.751915 36.169645 -67.37378 -389.6194 0 1728900 -389.61956 -389.61956 1.0551651 -2.1880609 2.2747549 3.0788014 -389.61956 0 1729000 -389.61956 -389.61956 -0.74886437 -0.75593976 -0.31803338 -1.17262 -389.61956 0 1729100 -389.61956 -389.61956 -0.052747581 -0.086752805 -0.091073513 0.019583575 -389.61956 0 1729200 -389.61956 -389.61956 0.023908965 0.027107229 0.026849858 0.01776981 -389.61956 0 1729300 -389.61956 -389.61956 4.967143e-07 -2.3352215e-06 2.6681696e-06 1.1571948e-06 -389.61956 0 1729400 -389.61956 -389.61956 4.6901321e-08 4.6406259e-07 -3.2245843e-08 -2.9111278e-07 -389.61956 0 1729500 -389.61956 -389.61956 6.371718e-10 2.1999548e-10 6.3514881e-10 1.0563711e-09 -389.61956 0 1729552 -389.61956 -389.61956 -1.9688366e-09 -1.3510201e-09 -1.4150592e-09 -3.1404304e-09 -389.61956 0 Loop time of 0.555135 on 1 procs for 735 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 = -389.619401784 -389.619561166 -389.619561166 Force two-norm initial, final = 0.148482 5.97932e-12 Force max component initial, final = 0.107971 3.77795e-12 Final line search alpha, max atom move = 1 3.77795e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47481 | 0.47481 | 0.47481 | 0.0 | 85.53 Neigh | 0.0071485 | 0.0071485 | 0.0071485 | 0.0 | 1.29 Comm | 0.018064 | 0.018064 | 0.018064 | 0.0 | 3.25 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.12 Other | | 0.05429 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729552 -389.62165 -389.62165 -2.7240723 -43.580451 38.022406 -2.6141719 -389.62165 0 1729600 -389.62165 -389.62165 -0.021914951 -0.030223104 -0.042588259 0.0070665105 -389.62165 0 1729700 -389.62165 -389.62165 0.00096929969 0.001167749 0.00087099854 0.00086915154 -389.62165 0 1729800 -389.62165 -389.62165 -3.5449859e-06 -4.6517305e-05 5.8279374e-05 -2.2397026e-05 -389.62165 0 1729900 -389.62165 -389.62165 -5.9715259e-10 -1.5887759e-09 4.5471412e-09 -4.7498231e-09 -389.62165 0 1730000 -389.62165 -389.62165 -9.9201318e-09 -8.6142109e-09 2.7767099e-08 -4.8913283e-08 -389.62165 0 1730049 -389.62165 -389.62165 1.1242346e-09 1.6064119e-09 -1.8950123e-10 1.9557932e-09 -389.62165 0 Loop time of 0.372675 on 1 procs for 497 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.621650528 -389.621654643 -389.621654643 Force two-norm initial, final = 0.0697221 4.91693e-12 Force max component initial, final = 0.0524244 2.35268e-12 Final line search alpha, max atom move = 1 2.35268e-12 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32362 | 0.32362 | 0.32362 | 0.0 | 86.84 Neigh | 0.00089169 | 0.00089169 | 0.00089169 | 0.0 | 0.24 Comm | 0.011292 | 0.011292 | 0.011292 | 0.0 | 3.03 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.03 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.12 Other | | 0.03631 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730049 -389.60323 -389.60323 17.021167 -27.809716 53.591373 25.281845 -389.60323 0 1730100 -389.60328 -389.60328 1.006517 2.2765847 -0.6407474 1.3837137 -389.60328 0 1730200 -389.60328 -389.60328 0.51527336 0.66777075 0.086348254 0.79170109 -389.60328 0 1730300 -389.60328 -389.60328 0.11824648 0.28161698 -0.11734377 0.19046622 -389.60328 0 1730400 -389.60328 -389.60328 0.10162726 0.13957341 0.033633729 0.13167463 -389.60328 0 1730500 -389.60328 -389.60328 0.00051056489 0.00021387716 -3.8881141e-05 0.0013566986 -389.60328 0 1730600 -389.60328 -389.60328 1.2368382e-05 2.3554967e-05 2.7103748e-05 -1.3553568e-05 -389.60328 0 1730700 -389.60328 -389.60328 3.6521672e-07 3.5508307e-07 3.7885223e-07 3.6171487e-07 -389.60328 0 1730800 -389.60328 -389.60328 2.4013313e-09 1.9183265e-09 3.25727e-09 2.0283975e-09 -389.60328 0 1730885 -389.60328 -389.60328 -1.7888548e-09 -1.8358671e-09 -1.7685543e-09 -1.762143e-09 -389.60328 0 Loop time of 0.633809 on 1 procs for 836 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 = -389.603226377 -389.603278587 -389.603278587 Force two-norm initial, final = 0.0830792 4.38581e-12 Force max component initial, final = 0.0644666 2.20861e-12 Final line search alpha, max atom move = 1 2.20861e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54805 | 0.54805 | 0.54805 | 0.0 | 86.47 Neigh | 0.003639 | 0.003639 | 0.003639 | 0.0 | 0.57 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 3.06 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.12 Other | | 0.06184 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730885 -389.57011 -389.57011 -1.3452903 -82.002655 72.88469 5.0820943 -389.57011 0 1730900 -389.57023 -389.57023 -0.4834127 2.8412241 -5.212477 0.92101479 -389.57023 0 1731000 -389.57023 -389.57023 0.0011586046 -0.032190192 0.0011337766 0.034532229 -389.57023 0 1731100 -389.57023 -389.57023 -0.0010608888 -0.0031624187 -0.0019661851 0.0019459375 -389.57023 0 1731200 -389.57023 -389.57023 -0.0004598509 0.001467507 0.00041507494 -0.0032621346 -389.57023 0 1731300 -389.57023 -389.57023 4.332577e-09 -4.3107785e-08 -9.0125746e-08 1.4623126e-07 -389.57023 0 1731400 -389.57023 -389.57023 9.5648431e-09 7.1209872e-09 1.208655e-08 9.4869923e-09 -389.57023 0 1731438 -389.57023 -389.57023 -7.2289444e-09 -4.7412617e-09 -1.2592675e-08 -4.3528963e-09 -389.57023 0 Loop time of 0.431651 on 1 procs for 553 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.570113637 -389.570230711 -389.570230711 Force two-norm initial, final = 0.138582 1.75881e-11 Force max component initial, final = 0.0986456 1.51467e-11 Final line search alpha, max atom move = 1 1.51467e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3747 | 0.3747 | 0.3747 | 0.0 | 86.81 Neigh | 0.001476 | 0.001476 | 0.001476 | 0.0 | 0.34 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 2.98 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.03 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.12 Other | | 0.04197 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1731438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731438 -389.57457 -389.57457 -12.264009 -3.1311034 -10.273479 -23.387444 -389.57457 0 1731500 -389.57458 -389.57458 -1.5216612 -1.9608284 -2.1991845 -0.4049707 -389.57458 0 1731600 -389.57458 -389.57458 -0.59354428 -1.0275474 -0.9111511 0.15806567 -389.57458 0 1731700 -389.57458 -389.57458 -0.35932546 -0.16900072 -0.8933408 -0.015634869 -389.57458 0 1731800 -389.57458 -389.57458 0.00052081283 0.00048552758 0.0035446052 -0.0024676943 -389.57458 0 1731900 -389.57458 -389.57458 -0.00054334044 -0.00033275728 -0.00051167538 -0.00078558867 -389.57458 0 1732000 -389.57458 -389.57458 -6.4436922e-05 -7.2820762e-05 -5.7048153e-05 -6.3441851e-05 -389.57458 0 1732020 -389.57458 -389.57458 -7.4626604e-08 -1.9139134e-07 -1.02555e-06 9.930615e-07 -389.57458 0 Loop time of 0.432419 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.574572865 -389.574583591 -389.574583591 Force two-norm initial, final = 0.0327327 2.4076e-09 Force max component initial, final = 0.028134 1.23367e-09 Final line search alpha, max atom move = 1 1.23367e-09 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37389 | 0.37389 | 0.37389 | 0.0 | 86.47 Neigh | 0.0030971 | 0.0030971 | 0.0030971 | 0.0 | 0.72 Comm | 0.013342 | 0.013342 | 0.013342 | 0.0 | 3.09 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.03 Modify | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.12 Other | | 0.04146 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732020 -389.53462 -389.53462 -5.6108782 -76.410839 88.142897 -28.564692 -389.53462 0 1732100 -389.53476 -389.53476 -0.08732771 -0.077085924 -0.12033849 -0.064558712 -389.53476 0 1732200 -389.53476 -389.53476 -0.0027809987 -0.0037156802 -0.0055213759 0.00089406021 -389.53476 0 1732300 -389.53476 -389.53476 -3.7526679e-05 -6.3283687e-05 -0.00014119083 9.1894477e-05 -389.53476 0 1732400 -389.53476 -389.53476 -3.4243697e-05 -4.9856166e-05 -1.9739903e-05 -3.3135022e-05 -389.53476 0 1732440 -389.53476 -389.53476 2.166963e-08 -1.383898e-07 -1.8224314e-07 3.8564182e-07 -389.53476 0 Loop time of 0.300451 on 1 procs for 420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.534617012 -389.534762169 -389.534762169 Force two-norm initial, final = 0.152058 1.01498e-09 Force max component initial, final = 0.10603 4.63919e-10 Final line search alpha, max atom move = 1 4.63919e-10 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25981 | 0.25981 | 0.25981 | 0.0 | 86.47 Neigh | 0.0029249 | 0.0029249 | 0.0029249 | 0.0 | 0.97 Comm | 0.0090897 | 0.0090897 | 0.0090897 | 0.0 | 3.03 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.12 Other | | 0.0282 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732440 -389.49276 -389.49276 62.74983 31.467368 114.37273 42.409385 -389.49276 0 1732500 -389.49301 -389.49301 2.9919001 4.608121 -1.308075 5.6756543 -389.49301 0 1732600 -389.49301 -389.49301 0.28607841 0.78660212 -0.2859269 0.35756 -389.49301 0 1732700 -389.49301 -389.49301 0.15872617 0.30215604 -0.15766321 0.33168568 -389.49301 0 1732800 -389.49301 -389.49301 -0.0016188179 -0.0014983489 0.0019510273 -0.005309132 -389.49301 0 1732900 -389.49301 -389.49301 -2.6275526e-06 -1.5062578e-05 -1.1972055e-05 1.9151975e-05 -389.49301 0 1732945 -389.49301 -389.49301 6.8886335e-05 6.7307266e-05 7.462272e-05 6.4729018e-05 -389.49301 0 Loop time of 0.391196 on 1 procs for 505 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.492755238 -389.493011508 -389.493011508 Force two-norm initial, final = 0.163653 1.44415e-07 Force max component initial, final = 0.137582 8.9766e-08 Final line search alpha, max atom move = 1 8.9766e-08 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33808 | 0.33808 | 0.33808 | 0.0 | 86.42 Neigh | 0.0025375 | 0.0025375 | 0.0025375 | 0.0 | 0.65 Comm | 0.011881 | 0.011881 | 0.011881 | 0.0 | 3.04 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.12 Other | | 0.03815 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732945 -389.45202 -389.45202 205.99454 261.30164 122.23864 234.44334 -389.45202 0 1733000 -389.45281 -389.45281 -4.7328519 -8.5307229 -5.7111159 0.043282951 -389.45281 0 1733100 -389.45283 -389.45283 0.75973909 0.54083345 1.2447473 0.49363653 -389.45283 0 1733200 -389.45283 -389.45283 0.012438038 0.23455608 0.046368943 -0.24361091 -389.45283 0 1733300 -389.45283 -389.45283 -0.76924242 -0.77078737 -0.78860277 -0.74833711 -389.45283 0 1733367 -389.45283 -389.45283 0.00022813492 0.0014509759 -0.0036336015 0.0028670304 -389.45283 0 Loop time of 0.312175 on 1 procs for 422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452015635 -389.452828886 -389.452828886 Force two-norm initial, final = 0.455945 7.09838e-06 Force max component initial, final = 0.314354 4.37294e-06 Final line search alpha, max atom move = 1 4.37294e-06 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25806 | 0.25806 | 0.25806 | 0.0 | 82.67 Neigh | 0.015696 | 0.015696 | 0.015696 | 0.0 | 5.03 Comm | 0.009948 | 0.009948 | 0.009948 | 0.0 | 3.19 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.11 Other | | 0.02806 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15486 ave 15486 max 15486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15486 Ave neighs/atom = 133.5 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733367 -389.41511 -389.41511 289.44335 366.34758 97.825236 404.15724 -389.41511 0 1733400 -389.41642 -389.41642 -29.334119 -63.493188 -50.527428 26.01826 -389.41642 0 1733500 -389.41656 -389.41656 -1.1213959 -0.58250302 -1.4116629 -1.3700218 -389.41656 0 1733600 -389.41656 -389.41656 0.0075814202 -0.097991649 0.05511676 0.065619149 -389.41656 0 1733700 -389.41656 -389.41656 0.0024992407 0.0024256602 0.0021224688 0.0029495932 -389.41656 0 1733800 -389.41656 -389.41656 -5.4079072e-05 -0.0010275601 0.00069234704 0.00017297582 -389.41656 0 1733900 -389.41656 -389.41656 -2.6799758e-05 -1.2090995e-05 -4.0565624e-05 -2.7742654e-05 -389.41656 0 1734000 -389.41656 -389.41656 3.5248643e-06 7.8934413e-06 4.3132775e-07 2.2498237e-06 -389.41656 0 1734099 -389.41656 -389.41656 8.3679768e-08 -2.2124598e-06 1.0256071e-06 1.437892e-06 -389.41656 0 Loop time of 0.58886 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 = -389.415113173 -389.416561294 -389.416561294 Force two-norm initial, final = 0.673802 3.4231e-09 Force max component initial, final = 0.486341 2.66249e-09 Final line search alpha, max atom move = 1 2.66249e-09 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48696 | 0.48696 | 0.48696 | 0.0 | 82.69 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 4.61 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.18 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.03 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.11 Other | | 0.05523 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 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 : 1734099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734099 -389.38475 -389.38475 285.57081 303.22436 63.919144 489.56892 -389.38475 0 1734100 -389.38486 -389.38486 -85.615513 -72.008235 -235.21856 50.380254 -389.38486 0 1734200 -389.38644 -389.38644 -1.0038133 -0.050956952 0.03171731 -2.9922003 -389.38644 0 1734300 -389.38644 -389.38644 -1.5460803 -2.2828277 -1.5282536 -0.82715959 -389.38644 0 1734400 -389.38644 -389.38644 -1.1541984 -1.3397616 -1.6316725 -0.4911613 -389.38644 0 1734500 -389.38645 -389.38645 0.051907687 0.055223127 0.034017369 0.066482564 -389.38645 0 1734600 -389.38645 -389.38645 0.018312169 0.017081622 0.021077449 0.016777435 -389.38645 0 1734700 -389.38645 -389.38645 0.00068198196 -0.00093246058 0.0017566462 0.0012217603 -389.38645 0 1734800 -389.38645 -389.38645 6.2072833e-07 -4.2372022e-06 6.9105836e-06 -8.1119637e-07 -389.38645 0 1734900 -389.38645 -389.38645 1.6554146e-09 -1.2427521e-08 -1.3829334e-09 1.8776698e-08 -389.38645 0 1734916 -389.38645 -389.38645 -5.4582924e-07 -4.2163671e-07 -5.6550848e-07 -6.5034253e-07 -389.38645 0 Loop time of 0.657063 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.384746028 -389.386445739 -389.386445739 Force two-norm initial, final = 0.70267 1.15588e-09 Force max component initial, final = 0.589342 7.82811e-10 Final line search alpha, max atom move = 1 7.82811e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54311 | 0.54311 | 0.54311 | 0.0 | 82.66 Neigh | 0.030599 | 0.030599 | 0.030599 | 0.0 | 4.66 Comm | 0.020965 | 0.020965 | 0.020965 | 0.0 | 3.19 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.12 Other | | 0.06144 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15510 ave 15510 max 15510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15510 Ave neighs/atom = 133.707 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1734916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734916 -389.3627 -389.3627 229.06936 169.69204 30.433071 487.08296 -389.3627 0 1735000 -389.36414 -389.36414 3.7649363 -4.6788329 7.7249838 8.2486579 -389.36414 0 1735100 -389.36416 -389.36416 1.8754521 2.413093 1.1713896 2.0418737 -389.36416 0 1735200 -389.36416 -389.36416 0.18591277 -0.11763876 0.3198685 0.35550857 -389.36416 0 1735300 -389.36416 -389.36416 -0.17257613 -0.098215043 -0.35415489 -0.065358443 -389.36416 0 1735400 -389.36416 -389.36416 -0.0014651653 -0.0021415485 -0.0017134077 -0.00054053988 -389.36416 0 1735500 -389.36416 -389.36416 -1.2330884e-05 -9.8416111e-06 -1.1874611e-05 -1.5276431e-05 -389.36416 0 1735600 -389.36416 -389.36416 -9.0133308e-08 -1.8990882e-06 1.0550717e-06 5.7361655e-07 -389.36416 0 1735700 -389.36416 -389.36416 -3.9152745e-09 -7.4679871e-09 1.61855e-08 -2.0463336e-08 -389.36416 0 1735719 -389.36416 -389.36416 2.5950873e-09 1.6810689e-08 -6.3097374e-10 -8.394453e-09 -389.36416 0 Loop time of 0.652074 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.362698212 -389.364156445 -389.364156445 Force two-norm initial, final = 0.625674 2.47883e-11 Force max component initial, final = 0.586577 2.02501e-11 Final line search alpha, max atom move = 1 2.02501e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54374 | 0.54374 | 0.54374 | 0.0 | 83.39 Neigh | 0.024971 | 0.024971 | 0.024971 | 0.0 | 3.83 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 3.30 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.03 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.12 Other | | 0.06086 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15462 ave 15462 max 15462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15462 Ave neighs/atom = 133.293 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 : 1735719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735719 -389.34779 -389.34779 135.25985 -3.7420195 -4.7319492 414.25351 -389.34779 0 1735800 -389.34872 -389.34872 1.5544916 11.384332 -5.6062318 -1.1146249 -389.34872 0 1735900 -389.34874 -389.34874 0.49958098 0.60875423 0.96242149 -0.072432798 -389.34874 0 1736000 -389.34874 -389.34874 0.027751034 -0.26482116 0.20108242 0.14699184 -389.34874 0 1736100 -389.34874 -389.34874 0.010004209 0.023323007 -0.016134278 0.022823899 -389.34874 0 1736200 -389.34874 -389.34874 -0.00055400193 -0.0013451991 -0.0040123297 0.003695523 -389.34874 0 1736300 -389.34874 -389.34874 -2.377582e-06 -2.107029e-06 -1.1598627e-06 -3.8658543e-06 -389.34874 0 1736400 -389.34874 -389.34874 2.0664048e-07 2.6122228e-07 1.9803499e-07 1.6066418e-07 -389.34874 0 1736500 -389.34874 -389.34874 2.0915596e-08 1.6539428e-08 1.2837596e-08 3.3369762e-08 -389.34874 0 1736548 -389.34874 -389.34874 -1.5703767e-09 -2.488706e-09 -2.5082685e-09 2.8584437e-10 -389.34874 0 Loop time of 0.667758 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.347789733 -389.348735614 -389.348735614 Force two-norm initial, final = 0.501242 4.95343e-12 Force max component initial, final = 0.499029 3.02274e-12 Final line search alpha, max atom move = 1 3.02274e-12 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55225 | 0.55225 | 0.55225 | 0.0 | 82.70 Neigh | 0.031566 | 0.031566 | 0.031566 | 0.0 | 4.73 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 3.29 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.12 Other | | 0.06099 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 72 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736548 -389.33778 -389.33778 38.640493 -175.93503 -43.002377 334.85889 -389.33778 0 1736600 -389.33841 -389.33841 -29.152189 -3.7750231 -67.975357 -15.706188 -389.33841 0 1736700 -389.33844 -389.33844 0.44057779 0.4750013 0.56405197 0.2826801 -389.33844 0 1736800 -389.33844 -389.33844 0.12782627 0.1694569 0.11693299 0.097088899 -389.33844 0 1736900 -389.33844 -389.33844 0.075716419 0.0058530642 0.10680705 0.11448914 -389.33844 0 1737000 -389.33844 -389.33844 0.0081255685 0.0088169625 0.0073597694 0.0081999737 -389.33844 0 1737017 -389.33844 -389.33844 -0.005529281 -0.0052759415 -0.0058286948 -0.0054832068 -389.33844 0 Loop time of 0.373822 on 1 procs for 469 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 = -389.337775657 -389.33844011 -389.33844011 Force two-norm initial, final = 0.460595 1.18203e-05 Force max component initial, final = 0.403465 7.0243e-06 Final line search alpha, max atom move = 1 7.0243e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30955 | 0.30955 | 0.30955 | 0.0 | 82.81 Neigh | 0.017247 | 0.017247 | 0.017247 | 0.0 | 4.61 Comm | 0.012301 | 0.012301 | 0.012301 | 0.0 | 3.29 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.03 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.12 Other | | 0.03419 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 40 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737017 -389.33211 -389.33211 -25.282588 -242.61428 -74.448174 241.21469 -389.33211 0 1737100 -389.33253 -389.33253 0.5601074 2.8384901 -1.5005958 0.3424279 -389.33253 0 1737200 -389.33253 -389.33253 -0.84329828 -2.7061743 -0.58495707 0.76123655 -389.33253 0 1737300 -389.33253 -389.33253 0.28483266 -0.72017834 0.28049229 1.294184 -389.33253 0 1737400 -389.33253 -389.33253 0.088807416 0.069519803 0.095570321 0.10133212 -389.33253 0 1737500 -389.33253 -389.33253 -0.00070845293 -0.00056239406 -0.0011194509 -0.00044351379 -389.33253 0 1737600 -389.33253 -389.33253 -7.4985139e-07 2.1901939e-05 -1.0703967e-05 -1.3447526e-05 -389.33253 0 1737700 -389.33253 -389.33253 -2.6188717e-08 -2.5681135e-08 -3.0113354e-08 -2.2771661e-08 -389.33253 0 1737752 -389.33253 -389.33253 -5.1983216e-09 -6.1451756e-09 -5.1377469e-09 -4.3120423e-09 -389.33253 0 Loop time of 0.586135 on 1 procs for 735 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 = -389.33210535 -389.332534781 -389.332534781 Force two-norm initial, final = 0.424012 1.11437e-11 Force max component initial, final = 0.292344 7.40749e-12 Final line search alpha, max atom move = 1 7.40749e-12 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49057 | 0.49057 | 0.49057 | 0.0 | 83.70 Neigh | 0.021372 | 0.021372 | 0.021372 | 0.0 | 3.65 Comm | 0.01906 | 0.01906 | 0.01906 | 0.0 | 3.25 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.11 Other | | 0.05434 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 43 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 : 1737752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737752 -389.33257 -389.33257 -58.578904 -201.08175 -76.693571 102.03861 -389.33257 0 1737800 -389.33283 -389.33283 -14.974309 -10.961817 -18.582879 -15.378231 -389.33283 0 1737900 -389.33283 -389.33283 -0.1148629 -0.08717851 -0.14147593 -0.11593428 -389.33283 0 1738000 -389.33283 -389.33283 -0.22562007 -0.23547011 -0.10927149 -0.3321186 -389.33283 0 1738100 -389.33283 -389.33283 -0.011538566 -0.005212145 -0.015551318 -0.013852234 -389.33283 0 1738200 -389.33283 -389.33283 2.1729095e-06 7.2613596e-05 -7.41293e-05 8.0344323e-06 -389.33283 0 1738300 -389.33283 -389.33283 -8.1291415e-07 -9.5284951e-07 -6.3150918e-07 -8.5438377e-07 -389.33283 0 1738400 -389.33283 -389.33283 -9.9719456e-09 -1.136038e-08 -9.3475478e-09 -9.2079092e-09 -389.33283 0 1738435 -389.33283 -389.33283 2.8364568e-09 5.7953549e-09 1.5384611e-09 1.1755544e-09 -389.33283 0 Loop time of 0.515872 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332570825 -389.33283227 -389.33283227 Force two-norm initial, final = 0.292153 8.72278e-12 Force max component initial, final = 0.242298 6.98465e-12 Final line search alpha, max atom move = 1 6.98465e-12 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44163 | 0.44163 | 0.44163 | 0.0 | 85.61 Neigh | 0.0085011 | 0.0085011 | 0.0085011 | 0.0 | 1.65 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 3.22 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.03 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.12 Other | | 0.04837 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738435 -389.34028 -389.34028 -70.583745 -128.1474 -72.456459 -11.147374 -389.34028 0 1738500 -389.3406 -389.3406 -0.41615188 -0.4570573 -0.63159086 -0.15980747 -389.3406 0 1738600 -389.3406 -389.3406 -0.021819806 -0.0038471001 -0.039106805 -0.022505513 -389.3406 0 1738700 -389.3406 -389.3406 -0.00098762921 -0.00064125437 -0.0019305643 -0.00039106895 -389.3406 0 1738774 -389.3406 -389.3406 -4.2424537e-06 -2.0273105e-05 2.4593074e-05 -1.704733e-05 -389.3406 0 Loop time of 0.266694 on 1 procs for 339 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340283038 -389.340602743 -389.340602743 Force two-norm initial, final = 0.18828 5.71665e-08 Force max component initial, final = 0.154402 2.96274e-08 Final line search alpha, max atom move = 1 2.96274e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22841 | 0.22841 | 0.22841 | 0.0 | 85.64 Neigh | 0.0041649 | 0.0041649 | 0.0041649 | 0.0 | 1.56 Comm | 0.0084035 | 0.0084035 | 0.0084035 | 0.0 | 3.15 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.12 Other | | 0.02533 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 133.362 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738774 -389.35341 -389.35341 -89.762163 -117.58819 -69.559596 -82.138698 -389.35341 0 1738800 -389.35376 -389.35376 0.98478336 8.536932 -6.3188213 0.7362394 -389.35376 0 1738900 -389.35381 -389.35381 0.53464542 0.14409449 0.81984135 0.64000041 -389.35381 0 1739000 -389.35381 -389.35381 1.1128857 0.44880554 2.0107441 0.87910733 -389.35381 0 1739100 -389.35381 -389.35381 -0.90680702 -0.83582275 -1.0062915 -0.87830681 -389.35381 0 1739200 -389.35381 -389.35381 0.0066004014 0.0061098503 0.0089877559 0.004703598 -389.35381 0 1739300 -389.35381 -389.35381 0.00014848959 -0.00031827239 -0.0010288166 0.0017925578 -389.35381 0 1739400 -389.35381 -389.35381 -9.9555034e-06 -1.0766421e-05 -9.3650706e-06 -9.7350184e-06 -389.35381 0 1739500 -389.35381 -389.35381 2.0200652e-07 -2.7637536e-06 1.8503653e-06 1.5194078e-06 -389.35381 0 1739600 -389.35381 -389.35381 -1.0238904e-09 -1.1115209e-09 -1.2435687e-09 -7.1658176e-10 -389.35381 0 1739606 -389.35381 -389.35381 -3.3293324e-09 -8.4109021e-09 -2.2600912e-09 6.8299609e-10 -389.35381 0 Loop time of 0.653946 on 1 procs for 832 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 = -389.353406754 -389.353808876 -389.353808876 Force two-norm initial, final = 0.201431 1.09296e-11 Force max component initial, final = 0.14166 1.01319e-11 Final line search alpha, max atom move = 1 1.01319e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56041 | 0.56041 | 0.56041 | 0.0 | 85.70 Neigh | 0.0096281 | 0.0096281 | 0.0096281 | 0.0 | 1.47 Comm | 0.020709 | 0.020709 | 0.020709 | 0.0 | 3.17 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.03 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.12 Other | | 0.0622 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15455 ave 15455 max 15455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15455 Ave neighs/atom = 133.233 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1739606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739606 -389.36616 -389.36616 -83.874731 -95.531223 -58.921993 -97.170976 -389.36616 0 1739700 -389.36645 -389.36645 -2.3594145 -4.180952 4.2130998 -7.1103912 -389.36645 0 1739800 -389.36646 -389.36646 0.2565784 1.7635503 -0.11319997 -0.88061517 -389.36646 0 1739900 -389.36646 -389.36646 -0.6850707 -0.60706386 0.22791087 -1.6760591 -389.36646 0 1740000 -389.36646 -389.36646 -0.10139514 -0.31520265 0.10042072 -0.089403478 -389.36646 0 1740100 -389.36646 -389.36646 -0.0015993969 0.0015659775 -0.001782468 -0.0045817002 -389.36646 0 1740200 -389.36646 -389.36646 0.00016764595 0.00012098127 0.00021571403 0.00016624255 -389.36646 0 1740300 -389.36646 -389.36646 -1.1976191e-08 4.5855248e-07 3.1527099e-08 -5.2600815e-07 -389.36646 0 1740388 -389.36646 -389.36646 -1.6878419e-09 -7.3615355e-09 -9.4324103e-09 1.173042e-08 -389.36646 0 Loop time of 0.6371 on 1 procs for 782 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366157035 -389.36646132 -389.36646132 Force two-norm initial, final = 0.185431 2.97677e-11 Force max component initial, final = 0.117042 1.41289e-11 Final line search alpha, max atom move = 1 1.41289e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5137 | 0.5137 | 0.5137 | 0.0 | 80.63 Neigh | 0.044249 | 0.044249 | 0.044249 | 0.0 | 6.95 Comm | 0.021396 | 0.021396 | 0.021396 | 0.0 | 3.36 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.12 Other | | 0.05688 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15426 ave 15426 max 15426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15426 Ave neighs/atom = 132.983 Neighbor list builds = 106 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 : 1740388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740388 -389.37115 -389.37115 -30.684678 -12.598502 -41.242474 -38.213059 -389.37115 0 1740400 -389.37118 -389.37118 -1.3337265 -5.1318038 1.7205131 -0.58988881 -389.37118 0 1740500 -389.37119 -389.37119 1.5101452 1.5732226 1.5102087 1.4470042 -389.37119 0 1740600 -389.37119 -389.37119 0.72640659 1.3057877 0.46163566 0.41179636 -389.37119 0 1740700 -389.37119 -389.37119 1.021972 0.83013612 0.81026968 1.4255102 -389.37119 0 1740800 -389.37119 -389.37119 -0.012559071 -0.013471066 -0.01299313 -0.011213015 -389.37119 0 1740900 -389.37119 -389.37119 -0.13989333 -0.17766049 -0.11063635 -0.13138314 -389.37119 0 1741000 -389.37119 -389.37119 -0.0037624464 0.019164834 -0.030212209 -0.00023996352 -389.37119 0 1741076 -389.37119 -389.37119 -0.0017449287 -0.0096528093 0.0059867728 -0.0015687496 -389.37119 0 Loop time of 0.512535 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371152079 -389.371192774 -389.371192774 Force two-norm initial, final = 0.0715452 1.46926e-05 Force max component initial, final = 0.049668 1.16238e-05 Final line search alpha, max atom move = 1 1.16238e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44506 | 0.44506 | 0.44506 | 0.0 | 86.83 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.27 Comm | 0.015487 | 0.015487 | 0.015487 | 0.0 | 3.02 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.12 Other | | 0.04984 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741076 -389.36372 -389.36372 40.28611 84.821731 -17.30586 53.34246 -389.36372 0 1741100 -389.36378 -389.36378 6.3362993 9.7191106 4.6352242 4.6545633 -389.36378 0 1741200 -389.3638 -389.3638 -0.088136045 0.17444626 -0.043532273 -0.39532212 -389.3638 0 1741300 -389.3638 -389.3638 -0.32153728 -0.39244395 -0.18764683 -0.38452107 -389.3638 0 1741400 -389.3638 -389.3638 -0.0061762141 0.0049325511 -0.013179055 -0.010282138 -389.3638 0 1741500 -389.3638 -389.3638 -1.5103538e-06 -1.2415351e-06 -1.0557029e-06 -2.2338234e-06 -389.3638 0 1741600 -389.3638 -389.3638 3.3188926e-07 3.2813162e-07 3.4381547e-07 3.2372069e-07 -389.3638 0 1741666 -389.3638 -389.3638 -4.5386738e-09 -2.1189305e-11 -5.8613243e-09 -7.7335079e-09 -389.3638 0 Loop time of 0.467968 on 1 procs for 590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363718207 -389.363800312 -389.363800312 Force two-norm initial, final = 0.124822 1.28477e-11 Force max component initial, final = 0.102144 9.31283e-12 Final line search alpha, max atom move = 1 9.31283e-12 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40378 | 0.40378 | 0.40378 | 0.0 | 86.28 Neigh | 0.0043037 | 0.0043037 | 0.0043037 | 0.0 | 0.92 Comm | 0.014179 | 0.014179 | 0.014179 | 0.0 | 3.03 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.03 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.11 Other | | 0.04502 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 12 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741666 -389.34165 -389.34165 104.89258 160.50356 11.813404 142.36078 -389.34165 0 1741700 -389.3422 -389.3422 24.281118 5.3032671 36.196074 31.344012 -389.3422 0 1741800 -389.34224 -389.34224 0.76036356 0.91382762 0.70806146 0.65920162 -389.34224 0 1741900 -389.34224 -389.34224 0.070361992 0.026174959 0.042506463 0.14240455 -389.34224 0 1742000 -389.34224 -389.34224 0.20635968 0.015700363 0.33110129 0.27227737 -389.34224 0 1742100 -389.34224 -389.34224 -0.0057390165 -0.0067973849 -0.0062247794 -0.0041948852 -389.34224 0 1742200 -389.34224 -389.34224 0.00090074681 0.0008627067 0.001138682 0.00070085174 -389.34224 0 1742300 -389.34224 -389.34224 -1.5561442e-06 -1.5785612e-06 -1.4053227e-06 -1.6845489e-06 -389.34224 0 1742400 -389.34224 -389.34224 -9.1642527e-08 -1.2539329e-07 -1.4675829e-07 -2.7760014e-09 -389.34224 0 1742468 -389.34224 -389.34224 2.2904329e-09 -2.663647e-09 1.162263e-08 -2.0876837e-09 -389.34224 0 Loop time of 0.605687 on 1 procs for 802 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.341647228 -389.342241682 -389.342241682 Force two-norm initial, final = 0.267484 1.61102e-11 Force max component initial, final = 0.193297 1.40018e-11 Final line search alpha, max atom move = 1 1.40018e-11 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5225 | 0.5225 | 0.5225 | 0.0 | 86.26 Neigh | 0.0074041 | 0.0074041 | 0.0074041 | 0.0 | 1.22 Comm | 0.018202 | 0.018202 | 0.018202 | 0.0 | 3.01 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.12 Other | | 0.05674 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742468 -389.30498 -389.30498 155.49479 205.81182 41.210192 219.46237 -389.30498 0 1742500 -389.30638 -389.30638 37.874209 61.468027 35.159529 16.995071 -389.30638 0 1742600 -389.30647 -389.30647 0.015337207 0.035261221 0.10281857 -0.092068173 -389.30647 0 1742700 -389.30647 -389.30647 0.057480441 -0.19754914 0.43020263 -0.06021217 -389.30647 0 1742800 -389.30647 -389.30647 0.003855313 0.0027106509 0.014188455 -0.0053331667 -389.30647 0 1742900 -389.30647 -389.30647 -1.1787114e-06 -9.8379048e-07 -1.1949911e-06 -1.3573525e-06 -389.30647 0 1743000 -389.30647 -389.30647 7.4797141e-09 8.81101e-08 -8.4379342e-08 1.8708384e-08 -389.30647 0 1743096 -389.30647 -389.30647 2.2966667e-09 1.9061014e-09 2.5938677e-09 2.3900308e-09 -389.30647 0 Loop time of 0.504338 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304978187 -389.30646864 -389.30646864 Force two-norm initial, final = 0.383489 5.13476e-12 Force max component initial, final = 0.264359 3.12569e-12 Final line search alpha, max atom move = 1 3.12569e-12 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41791 | 0.41791 | 0.41791 | 0.0 | 82.86 Neigh | 0.024068 | 0.024068 | 0.024068 | 0.0 | 4.77 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 3.13 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.11 Other | | 0.04591 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 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 : 1743096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743096 -389.25386 -389.25386 165.16553 187.51265 43.472067 264.51188 -389.25386 0 1743100 -389.25559 -389.25559 -81.705944 -107.50867 -326.57979 188.97063 -389.25559 0 1743200 -389.25638 -389.25638 7.3205419 6.1937681 7.2339426 8.5339151 -389.25638 0 1743300 -389.2564 -389.2564 -0.28860999 -0.25933356 -0.33984966 -0.26664673 -389.2564 0 1743400 -389.2564 -389.2564 0.0030368795 -0.0051033816 -0.012076542 0.026290562 -389.2564 0 1743406 -389.2564 -389.2564 0.00087936627 -0.00020523242 0.014839512 -0.01199618 -389.2564 0 Loop time of 0.263903 on 1 procs for 310 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253859183 -389.25640366 -389.25640366 Force two-norm initial, final = 0.427424 2.38522e-05 Force max component initial, final = 0.318723 1.78863e-05 Final line search alpha, max atom move = 1 1.78863e-05 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20855 | 0.20855 | 0.20855 | 0.0 | 79.03 Neigh | 0.023367 | 0.023367 | 0.023367 | 0.0 | 8.85 Comm | 0.0087545 | 0.0087545 | 0.0087545 | 0.0 | 3.32 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.11 Other | | 0.02288 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15458 ave 15458 max 15458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15458 Ave neighs/atom = 133.259 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743406 -389.18779 -389.18779 130.24462 95.722599 48.937371 246.07389 -389.18779 0 1743500 -389.19116 -389.19116 0.42872217 1.0518995 0.072428098 0.16183891 -389.19116 0 1743600 -389.19116 -389.19116 0.67592524 0.515114 0.68020813 0.83245358 -389.19116 0 1743700 -389.19116 -389.19116 0.052686525 0.28516311 0.01292525 -0.14002879 -389.19116 0 1743800 -389.19116 -389.19116 0.001034455 -0.0045887994 -0.022431712 0.030123876 -389.19116 0 1743900 -389.19116 -389.19116 -0.0041697029 -0.0041004519 -0.0042258325 -0.0041828242 -389.19116 0 1744000 -389.19116 -389.19116 1.5593333e-05 -4.3175613e-05 6.440218e-05 2.5553432e-05 -389.19116 0 1744100 -389.19116 -389.19116 6.8284959e-07 2.7603904e-06 -6.3023522e-06 5.5905106e-06 -389.19116 0 1744200 -389.19116 -389.19116 -2.123017e-08 -3.9564161e-07 2.1048587e-07 1.2146523e-07 -389.19116 0 1744298 -389.19116 -389.19116 -1.793726e-09 -3.654338e-09 -6.9601381e-09 5.2332981e-09 -389.19116 0 Loop time of 0.685823 on 1 procs for 892 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 = -389.187787332 -389.191156814 -389.191156814 Force two-norm initial, final = 0.382285 1.1614e-11 Force max component initial, final = 0.296596 8.39026e-12 Final line search alpha, max atom move = 1 8.39026e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57944 | 0.57944 | 0.57944 | 0.0 | 84.49 Neigh | 0.021399 | 0.021399 | 0.021399 | 0.0 | 3.12 Comm | 0.021048 | 0.021048 | 0.021048 | 0.0 | 3.07 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.12 Other | | 0.06298 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744298 -389.10841 -389.10841 110.01422 -1.2899414 80.098931 251.23367 -389.10841 0 1744300 -389.10862 -389.10862 23.17226 185.7296 73.985214 -190.19803 -389.10862 0 1744400 -389.11267 -389.11267 -4.3479989 -6.9371741 -1.5246514 -4.5821713 -389.11267 0 1744500 -389.11268 -389.11268 -0.18651756 -0.12804548 -0.3408982 -0.090608993 -389.11268 0 1744600 -389.11268 -389.11268 -0.68980678 -1.1910791 -0.64585911 -0.23248216 -389.11268 0 1744700 -389.11268 -389.11268 0.069995936 0.076021157 0.067253086 0.066713565 -389.11268 0 1744800 -389.11268 -389.11268 1.1639787e-05 4.0758154e-05 -2.1306307e-05 1.5467513e-05 -389.11268 0 1744900 -389.11268 -389.11268 -1.4937884e-06 -1.7937937e-06 -2.6898649e-06 2.2935662e-09 -389.11268 0 1744905 -389.11268 -389.11268 1.3054855e-06 1.1075851e-06 7.9825176e-07 2.0106196e-06 -389.11268 0 Loop time of 0.488281 on 1 procs for 607 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.108411546 -389.112676314 -389.112676314 Force two-norm initial, final = 0.395149 3.62309e-09 Force max component initial, final = 0.30289 2.42398e-09 Final line search alpha, max atom move = 1 2.42398e-09 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40506 | 0.40506 | 0.40506 | 0.0 | 82.96 Neigh | 0.022955 | 0.022955 | 0.022955 | 0.0 | 4.70 Comm | 0.015159 | 0.015159 | 0.015159 | 0.0 | 3.10 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.03 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.12 Other | | 0.0444 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 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 : 1744905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744905 -389.01949 -389.01949 125.31009 -38.152341 114.60298 299.47963 -389.01949 0 1745000 -389.02408 -389.02408 -1.9563623 -11.344526 6.7905497 -1.3151105 -389.02408 0 1745100 -389.02409 -389.02409 -0.20340822 -1.2194052 0.30592345 0.30325712 -389.02409 0 1745200 -389.02409 -389.02409 0.0081607529 0.0081155426 0.0076540411 0.0087126749 -389.02409 0 1745300 -389.02409 -389.02409 0.00015241792 0.0014506856 -0.0010111148 1.7683013e-05 -389.02409 0 1745400 -389.02409 -389.02409 -5.9968212e-10 -1.9681416e-09 6.9549121e-10 -5.2639595e-10 -389.02409 0 1745498 -389.02409 -389.02409 -2.0477345e-09 -1.0258026e-08 1.8039523e-08 -1.39247e-08 -389.02409 0 Loop time of 0.490445 on 1 procs for 593 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.019486738 -389.024089777 -389.024089777 Force two-norm initial, final = 0.458603 3.06234e-11 Force max component initial, final = 0.361138 2.17537e-11 Final line search alpha, max atom move = 1 2.17537e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39987 | 0.39987 | 0.39987 | 0.0 | 81.53 Neigh | 0.029875 | 0.029875 | 0.029875 | 0.0 | 6.09 Comm | 0.015776 | 0.015776 | 0.015776 | 0.0 | 3.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.0005393 | 0.0005393 | 0.0005393 | 0.0 | 0.11 Other | | 0.0443 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745498 -388.926 -388.926 202.95822 25.455609 145.91855 437.5005 -388.926 0 1745500 -388.92627 -388.92627 11.305133 122.15728 53.258444 -141.50032 -388.92627 0 1745600 -388.93161 -388.93161 -14.948357 -16.357494 -12.187276 -16.300301 -388.93161 0 1745700 -388.93164 -388.93164 -0.43476387 -0.45919019 -1.1068025 0.26170109 -388.93164 0 1745800 -388.93164 -388.93164 -0.64746587 -0.58275099 0.19943961 -1.5590862 -388.93164 0 1745900 -388.93164 -388.93164 0.021273716 0.022618224 0.021394738 0.019808185 -388.93164 0 1746000 -388.93164 -388.93164 0.00018005429 0.00045860363 -0.00055328066 0.00063483988 -388.93164 0 1746100 -388.93164 -388.93164 4.3362048e-07 5.9843384e-07 -2.1501425e-07 9.1744186e-07 -388.93164 0 1746200 -388.93164 -388.93164 1.954098e-08 2.3412436e-08 5.3273261e-09 2.9883179e-08 -388.93164 0 1746242 -388.93164 -388.93164 -1.7931191e-09 2.1658215e-10 -2.2304901e-09 -3.3654494e-09 -388.93164 0 Loop time of 0.641274 on 1 procs for 744 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.92600223 -388.931637761 -388.931637761 Force two-norm initial, final = 0.611154 1.01363e-11 Force max component initial, final = 0.52772 4.05934e-12 Final line search alpha, max atom move = 1 4.05934e-12 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49854 | 0.49854 | 0.49854 | 0.0 | 77.74 Neigh | 0.063495 | 0.063495 | 0.063495 | 0.0 | 9.90 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 3.40 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.11 Other | | 0.0566 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15474 ave 15474 max 15474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15474 Ave neighs/atom = 133.397 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1746242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746242 -388.83688 -388.83688 258.44646 88.924754 160.46712 525.94751 -388.83688 0 1746300 -388.84294 -388.84294 -5.2533993 -1.664034 12.126999 -26.223163 -388.84294 0 1746400 -388.84307 -388.84307 0.90476449 0.92378198 1.2571754 0.53333611 -388.84307 0 1746500 -388.84307 -388.84307 0.39485017 0.19976286 0.52768832 0.45709934 -388.84307 0 1746600 -388.84307 -388.84307 -0.9020902 0.6109981 -3.2281372 -0.089131542 -388.84307 0 1746700 -388.84307 -388.84307 0.022384326 0.045720428 -0.018687 0.04011955 -388.84307 0 1746800 -388.84307 -388.84307 9.4172377e-05 -0.00043923404 0.00083934848 -0.0001175973 -388.84307 0 1746897 -388.84307 -388.84307 -5.0408499e-06 -4.7411629e-05 5.3924715e-05 -2.1635636e-05 -388.84307 0 Loop time of 0.52566 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 = -388.836875988 -388.84307298 -388.84307298 Force two-norm initial, final = 0.716253 1.00357e-07 Force max component initial, final = 0.634683 6.5101e-08 Final line search alpha, max atom move = 1 6.5101e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43483 | 0.43483 | 0.43483 | 0.0 | 82.72 Neigh | 0.025966 | 0.025966 | 0.025966 | 0.0 | 4.94 Comm | 0.01641 | 0.01641 | 0.01641 | 0.0 | 3.12 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.11 Other | | 0.04775 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15454 ave 15454 max 15454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15454 Ave neighs/atom = 133.224 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 : 1746897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746897 -388.75694 -388.75694 235.99915 79.083128 137.98386 490.93047 -388.75694 0 1746900 -388.75901 -388.75901 959.06755 843.06306 840.7411 1193.3985 -388.75901 0 1747000 -388.76242 -388.76242 -7.504053 -7.3355875 -8.6112806 -6.5652908 -388.76242 0 1747100 -388.76243 -388.76243 -0.23774793 -0.21277259 -0.30971188 -0.1907593 -388.76243 0 1747200 -388.76243 -388.76243 -0.049780943 -0.082186026 -0.036467783 -0.03068902 -388.76243 0 1747300 -388.76243 -388.76243 -0.056581284 -0.051732707 -0.033614701 -0.084396446 -388.76243 0 1747400 -388.76243 -388.76243 -0.034847914 -0.046916073 -0.028874168 -0.028753502 -388.76243 0 1747500 -388.76243 -388.76243 -0.0015680042 0.00065327469 0.0049885716 -0.010345859 -388.76243 0 1747600 -388.76243 -388.76243 -2.4786161e-05 0.00073543588 7.0172545e-05 -0.0008799669 -388.76243 0 1747700 -388.76243 -388.76243 -2.1991922e-07 -2.1217737e-07 -2.2539233e-07 -2.2218797e-07 -388.76243 0 1747800 -388.76243 -388.76243 1.2023335e-08 -1.8271722e-08 3.9098639e-08 1.5243089e-08 -388.76243 0 1747900 -388.76243 -388.76243 9.2794148e-10 8.691121e-09 -6.9160395e-09 1.008743e-09 -388.76243 0 1747908 -388.76243 -388.76243 -8.4998492e-10 7.2804349e-10 3.8653413e-10 -3.6645324e-09 -388.76243 0 Loop time of 0.833168 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.756935171 -388.762434006 -388.762434006 Force two-norm initial, final = 0.662755 7.45411e-12 Force max component initial, final = 0.59275 4.42448e-12 Final line search alpha, max atom move = 1 4.42448e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69558 | 0.69558 | 0.69558 | 0.0 | 83.49 Neigh | 0.032414 | 0.032414 | 0.032414 | 0.0 | 3.89 Comm | 0.026026 | 0.026026 | 0.026026 | 0.0 | 3.12 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.11 Other | | 0.07803 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747908 -388.68693 -388.68693 215.24888 72.024258 107.44897 466.2734 -388.68693 0 1748000 -388.69271 -388.69271 0.54888674 -5.2169145 -1.3043769 8.1679516 -388.69271 0 1748100 -388.69275 -388.69275 -2.5882115 -1.5946643 0.11146565 -6.2814359 -388.69275 0 1748200 -388.69276 -388.69276 -1.679504 -1.6689985 -1.7442039 -1.6253097 -388.69276 0 1748300 -388.69276 -388.69276 0.25420029 0.29569198 0.28925632 0.17765258 -388.69276 0 1748400 -388.69276 -388.69276 -0.0064339689 -0.092172328 0.047617134 0.025253287 -388.69276 0 1748500 -388.69276 -388.69276 -0.073729002 -0.05886042 -0.07821891 -0.084107674 -388.69276 0 1748600 -388.69276 -388.69276 -0.0076298686 -0.016585568 -0.0049869919 -0.0013170455 -388.69276 0 1748630 -388.69276 -388.69276 0.0001518625 0.00020270254 0.00032929733 -7.6412379e-05 -388.69276 0 Loop time of 0.57735 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.686932594 -388.69275714 -388.69275714 Force two-norm initial, final = 0.623022 1.94434e-06 Force max component initial, final = 0.563274 5.3602e-07 Final line search alpha, max atom move = 1 5.3602e-07 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46773 | 0.46773 | 0.46773 | 0.0 | 81.01 Neigh | 0.039293 | 0.039293 | 0.039293 | 0.0 | 6.81 Comm | 0.018728 | 0.018728 | 0.018728 | 0.0 | 3.24 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.02 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.11 Other | | 0.05087 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15422 ave 15422 max 15422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15422 Ave neighs/atom = 132.948 Neighbor list builds = 94 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748630 -388.63371 -388.63371 273.57477 192.19195 116.19349 512.33888 -388.63371 0 1748700 -388.6418 -388.6418 -2.8956221 32.2945 -61.987761 21.006395 -388.6418 0 1748800 -388.64249 -388.64249 7.9779718 12.984951 8.6694056 2.2795589 -388.64249 0 1748900 -388.6425 -388.6425 -0.20280412 0.3789003 -0.17555018 -0.81176248 -388.6425 0 1749000 -388.64251 -388.64251 -0.01634506 0.3808642 -0.21476869 -0.21513069 -388.64251 0 1749100 -388.64251 -388.64251 -0.00020348303 -0.004050841 0.0066664096 -0.0032260178 -388.64251 0 1749200 -388.64251 -388.64251 -7.8661189e-05 -0.00014699311 0.00027968486 -0.00036867532 -388.64251 0 1749300 -388.64251 -388.64251 -4.0574738e-07 -2.6386487e-07 -5.8293959e-07 -3.7043769e-07 -388.64251 0 1749400 -388.64251 -388.64251 -6.2432947e-09 -3.3679429e-09 -1.164828e-08 -3.7136614e-09 -388.64251 0 1749409 -388.64251 -388.64251 6.4317831e-09 4.0160173e-09 1.0421606e-08 4.8577261e-09 -388.64251 0 Loop time of 0.696146 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 = -388.633714714 -388.642506624 -388.642506624 Force two-norm initial, final = 0.710462 2.03764e-11 Force max component initial, final = 0.619291 1.2612e-11 Final line search alpha, max atom move = 1 1.2612e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52989 | 0.52989 | 0.52989 | 0.0 | 76.12 Neigh | 0.082412 | 0.082412 | 0.082412 | 0.0 | 11.84 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 3.44 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.02 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.11 Other | | 0.05899 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15406 ave 15406 max 15406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15406 Ave neighs/atom = 132.81 Neighbor list builds = 187 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 : 1749409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749409 -388.60947 -388.60947 309.5147 332.06397 147.30257 449.17754 -388.60947 0 1749500 -388.6171 -388.6171 -8.1372884 -8.956799 -7.4040319 -8.0510344 -388.6171 0 1749600 -388.61722 -388.61722 -1.2413211 -0.56912527 -2.120584 -1.034254 -388.61722 0 1749700 -388.61722 -388.61722 -0.53647012 -0.90603082 0.06613614 -0.76951568 -388.61722 0 1749800 -388.61722 -388.61722 -0.0035827057 0.040521862 -0.020436049 -0.03083393 -388.61722 0 1749900 -388.61722 -388.61722 0.017914747 0.025155677 0.018940255 0.0096483091 -388.61722 0 1750000 -388.61722 -388.61722 4.8932609e-06 0.0007115983 0.00057651392 -0.0012734324 -388.61722 0 1750100 -388.61722 -388.61722 -0.00024743078 -0.00015382139 -0.00015481672 -0.00043365424 -388.61722 0 1750200 -388.61722 -388.61722 2.0760296e-05 4.4393084e-05 -6.594731e-05 8.3835115e-05 -388.61722 0 1750300 -388.61722 -388.61722 8.798689e-09 8.1290465e-09 3.9942526e-08 -2.1675506e-08 -388.61722 0 1750400 -388.61722 -388.61722 2.3744557e-08 7.3158403e-09 4.0065082e-08 2.3852749e-08 -388.61722 0 1750493 -388.61722 -388.61722 -2.4646672e-09 -3.1338443e-09 -2.8426405e-09 -1.4175169e-09 -388.61722 0 Loop time of 0.892925 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609474627 -388.617215946 -388.617215946 Force two-norm initial, final = 0.721253 6.96273e-12 Force max component initial, final = 0.543493 3.7954e-12 Final line search alpha, max atom move = 1 3.7954e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.745 | 0.745 | 0.745 | 0.0 | 83.43 Neigh | 0.034869 | 0.034869 | 0.034869 | 0.0 | 3.90 Comm | 0.027817 | 0.027817 | 0.027817 | 0.0 | 3.12 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.11 Other | | 0.08402 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15376 ave 15376 max 15376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15376 Ave neighs/atom = 132.552 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750493 -388.60492 -388.60492 283.63945 364.35559 141.36329 345.19946 -388.60492 0 1750500 -388.60662 -388.60662 34.470157 60.386372 -120.28608 163.31018 -388.60662 0 1750600 -388.60928 -388.60928 -92.358462 -87.925709 -113.45626 -75.693412 -388.60928 0 1750700 -388.6094 -388.6094 -7.4806036 -5.1982911 -11.72128 -5.5222391 -388.6094 0 1750800 -388.6094 -388.6094 0.50732582 0.5230774 0.57674479 0.42215527 -388.6094 0 1750900 -388.6094 -388.6094 0.47988535 0.56618625 0.40170672 0.47176307 -388.6094 0 1751000 -388.6094 -388.6094 0.00010382059 -0.0018261791 0.0022793958 -0.00014175494 -388.6094 0 1751073 -388.6094 -388.6094 -2.0973885e-05 -2.0042005e-05 -2.284977e-05 -2.0029879e-05 -388.6094 0 Loop time of 0.524278 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 = -388.604924897 -388.609402138 -388.609402138 Force two-norm initial, final = 0.643235 6.0431e-08 Force max component initial, final = 0.441381 2.77125e-08 Final line search alpha, max atom move = 1 2.77125e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39433 | 0.39433 | 0.39433 | 0.0 | 75.21 Neigh | 0.066963 | 0.066963 | 0.066963 | 0.0 | 12.77 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 3.42 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.11 Other | | 0.04437 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15392 ave 15392 max 15392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15392 Ave neighs/atom = 132.69 Neighbor list builds = 152 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751073 -388.60693 -388.60693 175.92131 259.28413 86.872635 181.60716 -388.60693 0 1751100 -388.60787 -388.60787 70.51224 42.994852 79.366802 89.175066 -388.60787 0 1751200 -388.60809 -388.60809 0.40342599 5.4532389 0.54870522 -4.7916661 -388.60809 0 1751300 -388.6081 -388.6081 0.4727352 0.88331801 0.88066549 -0.34577788 -388.6081 0 1751400 -388.6081 -388.6081 0.45350484 0.51808929 1.01556 -0.17313478 -388.6081 0 1751500 -388.6081 -388.6081 0.29902655 0.28010366 0.34463096 0.27234504 -388.6081 0 1751600 -388.6081 -388.6081 0.00029554526 0.0020847295 -0.0019523477 0.00075425396 -388.6081 0 1751700 -388.6081 -388.6081 2.89406e-07 1.192092e-06 -5.1220733e-07 1.8833327e-07 -388.6081 0 1751800 -388.6081 -388.6081 -3.0485468e-08 6.3660288e-08 -8.759579e-08 -6.7520902e-08 -388.6081 0 1751900 -388.6081 -388.6081 -1.868275e-08 -2.0843228e-08 -1.960514e-08 -1.5599882e-08 -388.6081 0 1751919 -388.6081 -388.6081 5.4581706e-10 1.1524046e-09 1.1081158e-10 3.7423501e-10 -388.6081 0 Loop time of 0.647827 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.606927743 -388.608096099 -388.608096099 Force two-norm initial, final = 0.402444 3.19171e-12 Force max component initial, final = 0.314416 1.39796e-12 Final line search alpha, max atom move = 1 1.39796e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54498 | 0.54498 | 0.54498 | 0.0 | 84.12 Neigh | 0.022187 | 0.022187 | 0.022187 | 0.0 | 3.42 Comm | 0.019905 | 0.019905 | 0.019905 | 0.0 | 3.07 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.03 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.12 Other | | 0.05983 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15386 ave 15386 max 15386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15386 Ave neighs/atom = 132.638 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 : 1751919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751919 -388.60752 -388.60752 83.028885 132.94744 35.040085 81.099131 -388.60752 0 1752000 -388.60775 -388.60775 1.2819383 1.5501885 1.0395477 1.2560788 -388.60775 0 1752100 -388.60776 -388.60776 0.62488087 1.0590402 -0.29594296 1.1115454 -388.60776 0 1752200 -388.60776 -388.60776 0.053431188 0.086066434 -0.004650812 0.078877942 -388.60776 0 1752300 -388.60776 -388.60776 0.0020519981 -0.0034824647 0.0083368539 0.0013016051 -388.60776 0 1752372 -388.60776 -388.60776 -0.00038311945 -0.00048557348 -0.00038481008 -0.00027897479 -388.60776 0 Loop time of 0.37457 on 1 procs for 453 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.60752043 -388.607758498 -388.607758498 Force two-norm initial, final = 0.195261 1.24649e-06 Force max component initial, final = 0.161306 5.89238e-07 Final line search alpha, max atom move = 1 5.89238e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30453 | 0.30453 | 0.30453 | 0.0 | 81.30 Neigh | 0.02225 | 0.02225 | 0.02225 | 0.0 | 5.94 Comm | 0.01237 | 0.01237 | 0.01237 | 0.0 | 3.30 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.11 Other | | 0.03494 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752372 -388.60784 -388.60784 -31.21802 -39.796901 -23.057685 -30.799475 -388.60784 0 1752400 -388.60787 -388.60787 4.6461385 5.2700809 6.5502339 2.1181009 -388.60787 0 1752500 -388.60787 -388.60787 -0.013644555 -0.17863535 0.29363912 -0.15593744 -388.60787 0 1752600 -388.60787 -388.60787 -0.013468711 -0.01267158 -0.015372107 -0.012362445 -388.60787 0 1752700 -388.60787 -388.60787 -2.2565111e-05 0.00029784853 -0.00020312409 -0.00016241977 -388.60787 0 1752791 -388.60787 -388.60787 -7.51097e-08 2.3238637e-07 -4.8842659e-07 3.0711122e-08 -388.60787 0 Loop time of 0.301843 on 1 procs for 419 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 = -388.607840774 -388.607873295 -388.607873295 Force two-norm initial, final = 0.0677863 8.30495e-10 Force max component initial, final = 0.0482983 5.92704e-10 Final line search alpha, max atom move = 1 5.92704e-10 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25819 | 0.25819 | 0.25819 | 0.0 | 85.54 Neigh | 0.0050611 | 0.0050611 | 0.0050611 | 0.0 | 1.68 Comm | 0.0098746 | 0.0098746 | 0.0098746 | 0.0 | 3.27 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.03 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.11 Other | | 0.0283 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752791 -388.608 -388.608 -134.87403 -194.56555 -79.134456 -130.92207 -388.608 0 1752800 -388.60831 -388.60831 -3.6633863 -0.18220041 -5.9374525 -4.8705059 -388.60831 0 1752900 -388.60858 -388.60858 -1.9509904 1.1173105 -3.2046791 -3.7656024 -388.60858 0 1753000 -388.60859 -388.60859 -0.17169237 -0.24596063 -0.092452309 -0.17666416 -388.60859 0 1753100 -388.60859 -388.60859 0.0025476005 0.038470489 -0.026387885 -0.0044398034 -388.60859 0 1753200 -388.60859 -388.60859 -0.00035717846 0.00039181958 -0.0013575674 -0.0001057876 -388.60859 0 1753300 -388.60859 -388.60859 -3.7270236e-07 -2.0238809e-06 8.1196292e-07 9.3810894e-08 -388.60859 0 1753320 -388.60859 -388.60859 3.4262286e-08 1.2131472e-06 -4.9850277e-07 -6.1185753e-07 -388.60859 0 Loop time of 0.424591 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 = -388.60800029 -388.608591234 -388.608591234 Force two-norm initial, final = 0.303034 1.7696e-09 Force max component initial, final = 0.236106 1.47177e-09 Final line search alpha, max atom move = 1 1.47177e-09 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3485 | 0.3485 | 0.3485 | 0.0 | 82.08 Neigh | 0.021895 | 0.021895 | 0.021895 | 0.0 | 5.16 Comm | 0.014295 | 0.014295 | 0.014295 | 0.0 | 3.37 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.03 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.12 Other | | 0.0393 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15374 ave 15374 max 15374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15374 Ave neighs/atom = 132.534 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753320 -388.60954 -388.60954 -213.24611 -285.09815 -135.764 -218.87618 -388.60954 0 1753400 -388.61132 -388.61132 -40.988935 -35.18276 -28.713808 -59.070238 -388.61132 0 1753500 -388.61149 -388.61149 -6.1272697 -8.4806303 -6.6246882 -3.2764907 -388.61149 0 1753600 -388.6115 -388.6115 2.4858784 3.0189051 4.0585683 0.38016171 -388.6115 0 1753700 -388.6115 -388.6115 0.050829244 -0.033433112 -0.097785813 0.28370666 -388.6115 0 1753800 -388.6115 -388.6115 0.63881157 0.84676123 0.7198574 0.34981607 -388.6115 0 1753900 -388.6115 -388.6115 -0.042004083 -0.05686662 -0.14019532 0.071049692 -388.6115 0 1754000 -388.6115 -388.6115 -0.012261837 -0.024410962 0.041067379 -0.053441928 -388.6115 0 1754100 -388.6115 -388.6115 -0.040030927 -0.037561506 -0.045771925 -0.036759348 -388.6115 0 1754200 -388.6115 -388.6115 -1.464482e-05 -1.3968182e-05 -2.7857282e-05 -2.1089941e-06 -388.6115 0 1754300 -388.6115 -388.6115 -4.4959383e-08 -4.8111836e-08 -3.3780217e-08 -5.2986096e-08 -388.6115 0 1754400 -388.6115 -388.6115 -2.4926286e-09 -3.1469877e-10 2.6314937e-10 -7.4263363e-09 -388.6115 0 1754483 -388.6115 -388.6115 8.5346687e-10 1.9605151e-09 -3.6292517e-12 6.035148e-10 -388.6115 0 Loop time of 0.933888 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.609544092 -388.61149796 -388.61149796 Force two-norm initial, final = 0.471961 3.62551e-12 Force max component initial, final = 0.34583 2.37691e-12 Final line search alpha, max atom move = 1 2.37691e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.747 | 0.747 | 0.747 | 0.0 | 79.99 Neigh | 0.069767 | 0.069767 | 0.069767 | 0.0 | 7.47 Comm | 0.032089 | 0.032089 | 0.032089 | 0.0 | 3.44 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.11 Other | | 0.0838 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15404 ave 15404 max 15404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15404 Ave neighs/atom = 132.793 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 : 1754483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754483 -388.61903 -388.61903 -267.97562 -307.81793 -191.10666 -305.00228 -388.61903 0 1754500 -388.62162 -388.62162 -27.976212 -57.300543 -37.415752 10.787658 -388.62162 0 1754600 -388.62315 -388.62315 34.291762 16.656999 22.855388 63.362898 -388.62315 0 1754700 -388.6234 -388.6234 16.002999 9.3498707 10.205969 28.453157 -388.6234 0 1754800 -388.62348 -388.62348 8.6769943 6.1263831 6.4000224 13.504577 -388.62348 0 1754900 -388.62348 -388.62348 -0.088979323 -0.034626126 -0.016082715 -0.21622913 -388.62348 0 1755000 -388.62349 -388.62349 -0.33124706 -0.25445858 -0.17438634 -0.56489626 -388.62349 0 1755100 -388.62349 -388.62349 -0.042946187 -0.060589497 -0.095921197 0.027672134 -388.62349 0 1755200 -388.62349 -388.62349 -0.062479537 -0.069418471 -0.05556888 -0.06245126 -388.62349 0 1755300 -388.62349 -388.62349 0.023516095 0.034383581 0.0082458663 0.027918837 -388.62349 0 1755400 -388.62349 -388.62349 -0.00032386723 -0.00034834323 -0.00031379739 -0.00030946107 -388.62349 0 1755500 -388.62349 -388.62349 2.7223686e-06 5.6027249e-06 8.3295717e-07 1.7314237e-06 -388.62349 0 1755600 -388.62349 -388.62349 -8.6837148e-08 -1.0331578e-07 -8.821287e-08 -6.8982797e-08 -388.62349 0 1755700 -388.62349 -388.62349 -7.3333471e-09 -1.3239173e-09 -2.5552954e-08 4.8768302e-09 -388.62349 0 1755735 -388.62349 -388.62349 1.0655419e-08 1.2516529e-08 -2.0550645e-09 2.1504794e-08 -388.62349 0 Loop time of 1.12399 on 1 procs for 1252 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 = -388.619027527 -388.623485964 -388.623485964 Force two-norm initial, final = 0.586672 3.05747e-11 Force max component initial, final = 0.373127 2.60635e-11 Final line search alpha, max atom move = 1 2.60635e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81508 | 0.81508 | 0.81508 | 0.0 | 72.52 Neigh | 0.17418 | 0.17418 | 0.17418 | 0.0 | 15.50 Comm | 0.041846 | 0.041846 | 0.041846 | 0.0 | 3.72 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.10 Other | | 0.09149 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 414 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755735 -388.64502 -388.64502 -274.82536 -235.85761 -207.63055 -380.9879 -388.64502 0 1755800 -388.65216 -388.65216 48.415257 88.156907 75.799403 -18.710539 -388.65216 0 1755900 -388.6532 -388.6532 22.111217 8.1211732 12.623312 45.589165 -388.6532 0 1756000 -388.65342 -388.65342 22.993889 15.775618 18.346599 34.85945 -388.65342 0 1756100 -388.65347 -388.65347 3.1260434 2.2509682 2.7187878 4.4083743 -388.65347 0 1756200 -388.65348 -388.65348 -0.25053312 -0.47627119 0.056756346 -0.33208453 -388.65348 0 1756300 -388.65348 -388.65348 0.17564943 0.76493477 -0.74423199 0.50624552 -388.65348 0 1756400 -388.65348 -388.65348 -0.16607525 -0.53063693 0.26223164 -0.22982045 -388.65348 0 1756500 -388.65348 -388.65348 0.35280019 0.58572294 0.22450195 0.2481757 -388.65348 0 1756600 -388.65348 -388.65348 0.056751952 -0.016367965 0.10803555 0.078588269 -388.65348 0 1756700 -388.65348 -388.65348 0.010115924 -0.028820476 0.05169472 0.0074735273 -388.65348 0 1756800 -388.65348 -388.65348 -0.00077107743 0.0045313669 -0.0047934357 -0.0020511634 -388.65348 0 1756900 -388.65348 -388.65348 -1.9665016e-05 -1.9903063e-05 -2.0274384e-05 -1.88176e-05 -388.65348 0 1757000 -388.65348 -388.65348 -1.3501272e-08 -4.1728062e-08 2.775308e-08 -2.6528834e-08 -388.65348 0 1757071 -388.65348 -388.65348 1.8015745e-11 -2.3897294e-09 -6.9903824e-10 3.1428149e-09 -388.65348 0 Loop time of 1.17095 on 1 procs for 1336 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.645022504 -388.653478066 -388.653478066 Force two-norm initial, final = 0.620783 6.03993e-12 Force max component initial, final = 0.461375 3.80596e-12 Final line search alpha, max atom move = 1 3.80596e-12 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85611 | 0.85611 | 0.85611 | 0.0 | 73.11 Neigh | 0.1747 | 0.1747 | 0.1747 | 0.0 | 14.92 Comm | 0.043479 | 0.043479 | 0.043479 | 0.0 | 3.71 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.10 Other | | 0.09521 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 437 Dangerous builds = 314 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757071 -388.70092 -388.70092 -299.25462 -156.50607 -188.45598 -552.8018 -388.70092 0 1757100 -388.71054 -388.71054 249.26303 196.63684 186.25713 364.89511 -388.71054 0 1757200 -388.71335 -388.71335 2.2883104 2.2476239 2.9550067 1.6623007 -388.71335 0 1757300 -388.71337 -388.71337 0.99244863 2.1619711 0.0098558128 0.80551898 -388.71337 0 1757400 -388.71338 -388.71338 0.34783997 0.37113736 -0.98759622 1.6599788 -388.71338 0 1757500 -388.71338 -388.71338 -0.59722701 -0.32232289 -0.71848078 -0.75087735 -388.71338 0 1757600 -388.71338 -388.71338 -0.10005652 -0.20916024 -0.32445139 0.23344209 -388.71338 0 1757700 -388.71338 -388.71338 -0.24315651 -0.14151454 -0.42034611 -0.16760887 -388.71338 0 1757800 -388.71338 -388.71338 -0.17880234 -0.14988784 -0.21388839 -0.17263079 -388.71338 0 1757875 -388.71338 -388.71338 0.0037673846 0.0049147528 0.0022242112 0.0041631899 -388.71338 0 Loop time of 0.678554 on 1 procs for 804 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 = -388.700916703 -388.713379663 -388.713379663 Force two-norm initial, final = 0.761399 8.50201e-06 Force max component initial, final = 0.668573 5.93548e-06 Final line search alpha, max atom move = 1 5.93548e-06 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52466 | 0.52466 | 0.52466 | 0.0 | 77.32 Neigh | 0.07032 | 0.07032 | 0.07032 | 0.0 | 10.36 Comm | 0.024008 | 0.024008 | 0.024008 | 0.0 | 3.54 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.11 Other | | 0.05868 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15420 ave 15420 max 15420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15420 Ave neighs/atom = 132.931 Neighbor list builds = 155 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 : 1757875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757875 -388.78736 -388.78736 -294.43414 -92.213487 -163.15955 -627.9294 -388.78736 0 1757900 -388.79515 -388.79515 29.721331 84.225455 120.40021 -115.46167 -388.79515 0 1758000 -388.79683 -388.79683 -0.50750167 1.0574019 0.43682139 -3.0167283 -388.79683 0 1758100 -388.79685 -388.79685 0.36563937 -0.077105006 0.039860897 1.1341622 -388.79685 0 1758200 -388.79685 -388.79685 -0.13273058 -0.28956697 0.17417705 -0.28280181 -388.79685 0 1758300 -388.79685 -388.79685 -0.0015673827 -0.0061680668 0.0022051019 -0.00073918315 -388.79685 0 1758400 -388.79685 -388.79685 4.1607082e-05 -0.00019563643 0.00046913183 -0.00014867416 -388.79685 0 1758500 -388.79685 -388.79685 -4.4127232e-09 2.1736028e-08 -4.7291784e-08 1.2317586e-08 -388.79685 0 1758600 -388.79685 -388.79685 1.1779561e-08 2.7090249e-08 -1.2532074e-08 2.0780508e-08 -388.79685 0 1758700 -388.79685 -388.79685 -4.3384998e-09 -1.1723222e-09 -8.3877899e-09 -3.4553872e-09 -388.79685 0 1758721 -388.79685 -388.79685 6.9454712e-10 2.7089094e-09 9.4338458e-10 -1.5686526e-09 -388.79685 0 Loop time of 0.704914 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.787355622 -388.796847612 -388.796847612 Force two-norm initial, final = 0.822759 4.38265e-12 Force max component initial, final = 0.758461 3.26825e-12 Final line search alpha, max atom move = 1 3.26825e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55296 | 0.55296 | 0.55296 | 0.0 | 78.44 Neigh | 0.064562 | 0.064562 | 0.064562 | 0.0 | 9.16 Comm | 0.024638 | 0.024638 | 0.024638 | 0.0 | 3.50 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.11 Other | | 0.0618 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 156 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 : 1758721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758721 -388.88852 -388.88852 -321.50189 -107.30001 -170.96826 -686.23739 -388.88852 0 1758800 -388.8972 -388.8972 41.916355 77.146817 -28.232678 76.834925 -388.8972 0 1758900 -388.89754 -388.89754 -3.1265558 -2.8632677 -3.3638643 -3.1525354 -388.89754 0 1759000 -388.89755 -388.89755 0.076958698 2.1236836 -1.3526876 -0.54011992 -388.89755 0 1759100 -388.89755 -388.89755 3.003327 3.7062745 2.2308478 3.0728587 -388.89755 0 1759200 -388.89755 -388.89755 0.049603926 -0.27007178 0.35421088 0.064672673 -388.89755 0 1759300 -388.89755 -388.89755 0.05258631 -0.10252238 0.146372 0.11390931 -388.89755 0 1759400 -388.89755 -388.89755 0.010823013 0.010057329 0.029579893 -0.0071681821 -388.89755 0 1759500 -388.89755 -388.89755 4.769282e-05 -0.015920435 -0.0025706692 0.018634182 -388.89755 0 1759600 -388.89755 -388.89755 -8.1318409e-07 -1.1928e-05 4.2197583e-06 5.2686898e-06 -388.89755 0 1759700 -388.89755 -388.89755 -1.3886355e-06 -5.9367338e-07 -8.4795536e-06 4.9073203e-06 -388.89755 0 1759784 -388.89755 -388.89755 1.5371339e-08 1.4134271e-08 1.9348163e-08 1.2631582e-08 -388.89755 0 Loop time of 0.850287 on 1 procs for 1063 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 = -388.888515843 -388.897552338 -388.897552338 Force two-norm initial, final = 0.898359 5.35863e-11 Force max component initial, final = 0.828132 2.33313e-11 Final line search alpha, max atom move = 1 2.33313e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68774 | 0.68774 | 0.68774 | 0.0 | 80.88 Neigh | 0.056247 | 0.056247 | 0.056247 | 0.0 | 6.62 Comm | 0.028897 | 0.028897 | 0.028897 | 0.0 | 3.40 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.11 Other | | 0.07629 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 141 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759784 -389.00299 -389.00299 -337.70087 -96.828745 -170.05693 -746.21694 -389.00299 0 1759800 -389.01047 -389.01047 124.51392 137.36797 146.95484 89.218948 -389.01047 0 1759900 -389.01239 -389.01239 11.856635 5.4418921 34.537735 -4.4097222 -389.01239 0 1760000 -389.01244 -389.01244 8.2069094 7.2802196 6.9886472 10.351861 -389.01244 0 1760100 -389.01244 -389.01244 0.02846828 0.84583797 -1.9877237 1.2272906 -389.01244 0 1760200 -389.01244 -389.01244 0.007151241 0.065936459 -0.096752154 0.052269418 -389.01244 0 1760300 -389.01244 -389.01244 -0.18235455 -0.18372364 -0.20204768 -0.16129234 -389.01244 0 1760400 -389.01244 -389.01244 0.0047388138 0.0082021992 0.010342461 -0.0043282189 -389.01244 0 1760484 -389.01244 -389.01244 7.1105765e-05 5.0184597e-05 4.0361425e-05 0.00012277127 -389.01244 0 Loop time of 0.582971 on 1 procs for 700 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 = -389.002989613 -389.012443795 -389.012443795 Force two-norm initial, final = 0.970198 4.13891e-07 Force max component initial, final = 0.899808 1.48071e-07 Final line search alpha, max atom move = 1 1.48071e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44416 | 0.44416 | 0.44416 | 0.0 | 76.19 Neigh | 0.068597 | 0.068597 | 0.068597 | 0.0 | 11.77 Comm | 0.019959 | 0.019959 | 0.019959 | 0.0 | 3.42 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.10 Other | | 0.04951 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 168 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1760484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760484 -389.12701 -389.12701 -308.50088 -52.009434 -135.0412 -738.452 -389.12701 0 1760500 -389.13465 -389.13465 -178.47992 -139.91314 -246.63753 -148.88909 -389.13465 0 1760600 -389.13599 -389.13599 7.4856264 2.5753859 9.0496087 10.831885 -389.13599 0 1760700 -389.13602 -389.13602 -3.4791302 -0.033173482 -3.3417342 -7.0624831 -389.13602 0 1760800 -389.13603 -389.13603 -0.83538479 -0.6102479 0.018934209 -1.9148407 -389.13603 0 1760900 -389.13603 -389.13603 -0.32355481 -0.24277165 -0.31913113 -0.40876164 -389.13603 0 1761000 -389.13603 -389.13603 -0.0063313786 0.035779896 0.022354922 -0.077128953 -389.13603 0 1761100 -389.13603 -389.13603 -0.034596697 0.15721433 -0.05048285 -0.21052157 -389.13603 0 1761200 -389.13603 -389.13603 0.030336965 0.030053341 0.030485346 0.030472209 -389.13603 0 1761300 -389.13603 -389.13603 -0.00036751396 -0.00022882239 0.00048229791 -0.0013560174 -389.13603 0 1761400 -389.13603 -389.13603 3.1220854e-06 2.5241176e-06 3.5677031e-06 3.2744353e-06 -389.13603 0 1761453 -389.13603 -389.13603 -1.1718618e-08 7.5744748e-08 -1.5369769e-07 4.2797092e-08 -389.13603 0 Loop time of 0.808888 on 1 procs for 969 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.127005466 -389.136026527 -389.136026527 Force two-norm initial, final = 0.952142 3.06624e-10 Force max component initial, final = 0.889825 1.8512e-10 Final line search alpha, max atom move = 1 1.8512e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63423 | 0.63423 | 0.63423 | 0.0 | 78.41 Neigh | 0.074744 | 0.074744 | 0.074744 | 0.0 | 9.24 Comm | 0.027289 | 0.027289 | 0.027289 | 0.0 | 3.37 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.11 Other | | 0.07157 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 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 : 1761453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761453 -389.25266 -389.25266 -259.88606 -36.675006 -66.8953 -676.08786 -389.25266 0 1761500 -389.26042 -389.26042 -8.012392 -13.043102 -16.933297 5.9392228 -389.26042 0 1761600 -389.26061 -389.26061 2.5524516 1.8486417 4.516143 1.2925701 -389.26061 0 1761700 -389.26062 -389.26062 1.2004768 1.0653824 -0.57282345 3.1088714 -389.26062 0 1761800 -389.26062 -389.26062 0.84878177 0.93079253 0.6341053 0.98144749 -389.26062 0 1761900 -389.26062 -389.26062 0.0030724417 -0.0051276473 0.014735514 -0.00039054223 -389.26062 0 1762000 -389.26062 -389.26062 0.00080732724 0.00090782303 0.00020492752 0.0013092312 -389.26062 0 1762100 -389.26062 -389.26062 0.00017239897 0.00010381243 0.00019386897 0.00021951551 -389.26062 0 1762200 -389.26062 -389.26062 -6.5196785e-07 1.1234008e-06 -8.8399064e-07 -2.1953137e-06 -389.26062 0 1762300 -389.26062 -389.26062 7.6010952e-09 9.2901523e-09 2.8689975e-08 -1.5176842e-08 -389.26062 0 1762344 -389.26062 -389.26062 -3.7411542e-09 -6.7340361e-09 3.4628895e-09 -7.9523161e-09 -389.26062 0 Loop time of 0.736092 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252659476 -389.260616421 -389.260616421 Force two-norm initial, final = 0.870852 1.41811e-11 Force max component initial, final = 0.814235 9.57983e-12 Final line search alpha, max atom move = 1 9.57983e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58574 | 0.58574 | 0.58574 | 0.0 | 79.57 Neigh | 0.058093 | 0.058093 | 0.058093 | 0.0 | 7.89 Comm | 0.02438 | 0.02438 | 0.02438 | 0.0 | 3.31 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.11 Other | | 0.06689 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15498 ave 15498 max 15498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15498 Ave neighs/atom = 133.603 Neighbor list builds = 138 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 : 1762344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762344 -389.37066 -389.37066 -195.44732 -63.508854 15.676555 -538.50965 -389.37066 0 1762400 -389.3761 -389.3761 -16.948363 -13.719203 -4.2394519 -32.886434 -389.3761 0 1762500 -389.37624 -389.37624 1.3607465 0.15711915 -0.57222125 4.4973416 -389.37624 0 1762600 -389.37624 -389.37624 -0.1443861 -0.93589468 0.62654614 -0.12380976 -389.37624 0 1762700 -389.37624 -389.37624 0.038655861 -0.22270007 -0.08928642 0.42795407 -389.37624 0 1762800 -389.37624 -389.37624 0.43913428 0.40177123 0.50857695 0.40705467 -389.37624 0 1762900 -389.37624 -389.37624 0.013917194 -0.00031170676 0.01636854 0.025694748 -389.37624 0 1763000 -389.37624 -389.37624 0.0055649109 0.0069005814 0.0050034986 0.0047906526 -389.37624 0 1763068 -389.37624 -389.37624 -2.4185375e-05 0.00034828534 -7.3658881e-05 -0.00034718258 -389.37624 0 Loop time of 0.604452 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.370659401 -389.376240288 -389.376240288 Force two-norm initial, final = 0.704257 1.99614e-06 Force max component initial, final = 0.648303 5.03169e-07 Final line search alpha, max atom move = 1 5.03169e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47328 | 0.47328 | 0.47328 | 0.0 | 78.30 Neigh | 0.056257 | 0.056257 | 0.056257 | 0.0 | 9.31 Comm | 0.020338 | 0.020338 | 0.020338 | 0.0 | 3.36 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.03 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.11 Other | | 0.05372 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 124 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763068 -389.4702 -389.4702 -174.30369 -133.82039 45.000371 -434.09107 -389.4702 0 1763100 -389.47406 -389.47406 0.3944001 -0.24794649 2.6762656 -1.2451189 -389.47406 0 1763200 -389.47415 -389.47415 -2.1850467 -2.2849026 -2.3690941 -1.9011433 -389.47415 0 1763300 -389.47415 -389.47415 -0.46701678 -0.60795797 -0.6343341 -0.15875827 -389.47415 0 1763400 -389.47415 -389.47415 -0.35936986 0.15868259 -0.74232911 -0.49446307 -389.47415 0 1763500 -389.47415 -389.47415 0.0093164234 0.0044660701 0.047838916 -0.024355715 -389.47415 0 1763600 -389.47415 -389.47415 0.00029457021 0.00017854193 0.00026275051 0.00044241819 -389.47415 0 1763700 -389.47415 -389.47415 -8.6739032e-05 -2.9133438e-05 -0.0002082367 -2.2846959e-05 -389.47415 0 1763800 -389.47415 -389.47415 3.9186528e-07 1.9031016e-07 -1.2436113e-08 9.9772178e-07 -389.47415 0 1763900 -389.47415 -389.47415 -4.1506623e-08 -4.1616699e-08 -3.6727709e-08 -4.617546e-08 -389.47415 0 1763932 -389.47415 -389.47415 -9.9556034e-10 -8.9729859e-10 -6.1550381e-10 -1.4738786e-09 -389.47415 0 Loop time of 0.656965 on 1 procs for 864 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.470203802 -389.474150804 -389.474150804 Force two-norm initial, final = 0.593998 4.18288e-12 Force max component initial, final = 0.522475 1.7743e-12 Final line search alpha, max atom move = 1 1.7743e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54379 | 0.54379 | 0.54379 | 0.0 | 82.77 Neigh | 0.030626 | 0.030626 | 0.030626 | 0.0 | 4.66 Comm | 0.021094 | 0.021094 | 0.021094 | 0.0 | 3.21 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.03 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.11 Other | | 0.06053 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763932 -389.54666 -389.54666 -160.00376 -179.64261 34.79013 -335.1588 -389.54666 0 1764000 -389.54915 -389.54915 0.94694727 1.144394 -1.2952474 2.9916953 -389.54915 0 1764100 -389.54917 -389.54917 0.16338893 -0.18263652 0.55786046 0.11494286 -389.54917 0 1764200 -389.54917 -389.54917 0.57382334 0.81304093 0.049663115 0.85876598 -389.54917 0 1764300 -389.54917 -389.54917 0.0095727587 0.13121106 -0.041746649 -0.060746139 -389.54917 0 1764385 -389.54917 -389.54917 0.0013662577 0.0013353978 0.0014377626 0.0013256128 -389.54917 0 Loop time of 0.346377 on 1 procs for 453 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.546659405 -389.549165355 -389.549165355 Force two-norm initial, final = 0.492534 2.98288e-06 Force max component initial, final = 0.403324 1.72953e-06 Final line search alpha, max atom move = 1 1.72953e-06 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.284 | 0.284 | 0.284 | 0.0 | 81.99 Neigh | 0.018697 | 0.018697 | 0.018697 | 0.0 | 5.40 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 3.23 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.12 Other | | 0.03199 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15466 ave 15466 max 15466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15466 Ave neighs/atom = 133.328 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764385 -389.59783 -389.59783 -110.72761 -150.37921 26.288864 -208.09247 -389.59783 0 1764400 -389.59879 -389.59879 3.6594446 -8.192914 -22.53407 41.705318 -389.59879 0 1764500 -389.59888 -389.59888 3.9273558 -0.76621522 8.1600945 4.388188 -389.59888 0 1764600 -389.59889 -389.59889 -1.5075285 -1.5003431 -2.2950737 -0.72716875 -389.59889 0 1764700 -389.59889 -389.59889 -0.25854209 -0.50373139 -0.81027688 0.53838201 -389.59889 0 1764800 -389.59889 -389.59889 0.08720642 0.23385927 -0.030230437 0.05799043 -389.59889 0 1764900 -389.59889 -389.59889 1.1690086e-05 6.2006336e-05 -1.2272527e-05 -1.4663551e-05 -389.59889 0 1765000 -389.59889 -389.59889 1.2625744e-06 7.7274175e-07 1.9042071e-06 1.1107744e-06 -389.59889 0 1765100 -389.59889 -389.59889 -5.6976797e-08 -7.5322612e-08 -2.7254933e-08 -6.8352846e-08 -389.59889 0 1765164 -389.59889 -389.59889 -7.81355e-09 -7.4226047e-09 -5.682016e-09 -1.0336029e-08 -389.59889 0 Loop time of 0.596781 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 = -389.597829575 -389.598888288 -389.598888288 Force two-norm initial, final = 0.330102 1.81094e-11 Force max component initial, final = 0.250369 1.24366e-11 Final line search alpha, max atom move = 1 1.24366e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4909 | 0.4909 | 0.4909 | 0.0 | 82.26 Neigh | 0.03007 | 0.03007 | 0.03007 | 0.0 | 5.04 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 3.27 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.11 Other | | 0.05545 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 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 : 1765164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765164 -389.62326 -389.62326 -47.968669 -91.203855 22.644595 -75.346747 -389.62326 0 1765200 -389.62343 -389.62343 -3.6262565 -9.2521539 3.0022563 -4.6288719 -389.62343 0 1765300 -389.62344 -389.62344 0.056919411 0.056748685 0.059416268 0.054593279 -389.62344 0 1765400 -389.62344 -389.62344 0.0025424748 0.0020270193 0.002716917 0.0028834881 -389.62344 0 1765500 -389.62344 -389.62344 1.3257037e-06 -1.5710615e-05 3.2589343e-06 1.6428792e-05 -389.62344 0 1765600 -389.62344 -389.62344 -5.0373476e-09 1.5545326e-08 -1.6991064e-08 -1.3666304e-08 -389.62344 0 1765692 -389.62344 -389.62344 4.7431344e-09 1.0046156e-08 4.3193917e-09 -1.3614476e-10 -389.62344 0 Loop time of 0.379376 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 = -389.623263216 -389.623436384 -389.623436384 Force two-norm initial, final = 0.151865 1.40663e-11 Force max component initial, final = 0.109718 1.20859e-11 Final line search alpha, max atom move = 1 1.20859e-11 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32754 | 0.32754 | 0.32754 | 0.0 | 86.34 Neigh | 0.0027978 | 0.0027978 | 0.0027978 | 0.0 | 0.74 Comm | 0.011601 | 0.011601 | 0.011601 | 0.0 | 3.06 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.03 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.13 Other | | 0.03686 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15482 ave 15482 max 15482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15482 Ave neighs/atom = 133.466 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1765692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765692 -389.62483 -389.62483 -2.7381755 -41.649839 37.730687 -4.2953743 -389.62483 0 1765700 -389.62483 -389.62483 0.20893487 -1.7588332 2.9718497 -0.58621189 -389.62483 0 1765800 -389.62483 -389.62483 -0.0021097277 0.0014626197 -0.0047711337 -0.0030206689 -389.62483 0 1765836 -389.62483 -389.62483 -0.0010245056 -0.034669793 0.021408847 0.010187429 -389.62483 0 Loop time of 0.100202 on 1 procs for 144 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624828184 -389.624831863 -389.624831863 Force two-norm initial, final = 0.0678435 5.17274e-05 Force max component initial, final = 0.0501016 4.17078e-05 Final line search alpha, max atom move = 1 4.17078e-05 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087488 | 0.087488 | 0.087488 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030529 | 0.0030529 | 0.0030529 | 0.0 | 3.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.04 Modify | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.12 Other | | 0.009509 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 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 : 1765836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765836 -389.60586 -389.60586 15.494186 -30.073795 55.127725 21.428629 -389.60586 0 1765900 -389.60591 -389.60591 -0.054278835 -0.15184942 -0.047100234 0.036113147 -389.60591 0 1766000 -389.60591 -389.60591 0.0099689622 0.0094480826 0.011899077 0.0085597269 -389.60591 0 1766100 -389.60591 -389.60591 2.8577796e-05 -0.00021330806 4.6526734e-06 0.00029438878 -389.60591 0 1766200 -389.60591 -389.60591 -4.9678833e-08 3.5290974e-06 -1.398644e-06 -2.27949e-06 -389.60591 0 1766300 -389.60591 -389.60591 1.5114191e-07 2.2002882e-07 1.932602e-07 4.0136708e-08 -389.60591 0 1766400 -389.60591 -389.60591 -3.6619194e-10 9.893495e-10 6.5878137e-10 -2.7467067e-09 -389.60591 0 1766454 -389.60591 -389.60591 -4.3183521e-10 4.2395193e-10 1.1149699e-09 -2.8344275e-09 -389.60591 0 Loop time of 0.433624 on 1 procs for 618 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 = -389.605857537 -389.605909219 -389.605909219 Force two-norm initial, final = 0.0841395 4.92613e-12 Force max component initial, final = 0.0663142 3.4096e-12 Final line search alpha, max atom move = 1 3.4096e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37498 | 0.37498 | 0.37498 | 0.0 | 86.48 Neigh | 0.0036945 | 0.0036945 | 0.0036945 | 0.0 | 0.85 Comm | 0.013232 | 0.013232 | 0.013232 | 0.0 | 3.05 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.12 Other | | 0.04109 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766454 -389.57258 -389.57258 -8.8139495 -86.370329 70.493046 -10.564566 -389.57258 0 1766500 -389.57268 -389.57268 0.011519217 -0.1554045 0.22078606 -0.030823911 -389.57268 0 1766600 -389.57268 -389.57268 -0.00027672662 0.0030411533 -0.001421948 -0.0024493852 -389.57268 0 1766700 -389.57268 -389.57268 -8.5493866e-05 -0.00020301538 -9.9225407e-05 4.5759191e-05 -389.57268 0 1766800 -389.57268 -389.57268 -7.0878304e-07 -6.4711315e-07 -8.3783398e-07 -6.4140199e-07 -389.57268 0 1766900 -389.57268 -389.57268 1.0696499e-08 1.9178921e-08 6.2928424e-09 6.6177337e-09 -389.57268 0 1767000 -389.57268 -389.57268 1.2320136e-08 1.9500814e-08 1.3163046e-08 4.2965467e-09 -389.57268 0 1767023 -389.57268 -389.57268 -4.9456084e-09 -1.965935e-09 -8.9236404e-09 -3.9472497e-09 -389.57268 0 Loop time of 0.425433 on 1 procs for 569 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572580479 -389.572677593 -389.572677593 Force two-norm initial, final = 0.139871 1.23444e-11 Force max component initial, final = 0.103899 1.07333e-11 Final line search alpha, max atom move = 1 1.07333e-11 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36935 | 0.36935 | 0.36935 | 0.0 | 86.82 Neigh | 0.0014458 | 0.0014458 | 0.0014458 | 0.0 | 0.34 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 3.02 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.02 Modify | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.12 Other | | 0.04119 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 4 Dangerous builds = 2 All done Total wall time: 0:26:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61363 5.72757 7.01481 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55985 -388.55985 1656.8023 -418.15735 -418.15735 5806.7215 -388.55985 0 100 -389.23317 -389.23317 -152.04688 -122.23699 -122.23712 -211.66654 -389.23317 0 200 -389.24205 -389.24205 79.115714 97.994476 97.994496 41.35817 -389.24205 0 300 -389.24456 -389.24456 113.17549 133.13392 133.13392 73.258629 -389.24456 0 400 -389.24918 -389.24918 5.4268275 -4.3974095 -4.3973839 25.075276 -389.24918 0 500 -389.24958 -389.24958 2.1520661 0.91741999 0.91837466 4.6204036 -389.24958 0 600 -389.24963 -389.24963 6.2481005 5.1977909 5.9889641 7.5575463 -389.24963 0 700 -389.24963 -389.24963 -0.014022981 -0.024156778 0.032633267 -0.050545433 -389.24963 0 800 -389.24963 -389.24963 0.036603112 0.02181274 0.092218794 -0.0042221976 -389.24963 0 900 -389.24963 -389.24963 3.1931505e-06 -1.3733132e-05 4.3226805e-05 -1.9914222e-05 -389.24963 0 1000 -389.24963 -389.24963 8.4462788e-08 4.2113831e-07 2.8883763e-08 -1.966337e-07 -389.24963 0 1100 -389.24963 -389.24963 -6.9856985e-09 -2.9305404e-08 1.7003274e-08 -8.6549659e-09 -389.24963 0 1200 -389.24963 -389.24963 6.679494e-10 3.3801236e-09 -6.5016021e-10 -7.2611517e-10 -389.24963 0 1269 -389.24963 -389.24963 -2.808813e-09 -6.1577782e-09 -2.988933e-09 7.2027226e-10 -389.24963 0 Loop time of 1.20437 on 1 procs for 1269 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.559849319 -389.249633748 -389.249633748 Force two-norm initial, final = 7.73655 8.59709e-12 Force max component initial, final = 6.98209 7.44023e-12 Final line search alpha, max atom move = 1 7.44023e-12 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75417 | 0.75417 | 0.75417 | 0.0 | 62.62 Neigh | 0.30767 | 0.30767 | 0.30767 | 0.0 | 25.55 Comm | 0.050926 | 0.050926 | 0.050926 | 0.0 | 4.23 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09139 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15469 ave 15469 max 15469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15469 Ave neighs/atom = 133.353 Neighbor list builds = 827 Dangerous builds = 727 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 -389.18159 -389.18159 -1586.5303 -1264.6802 -1241.8861 -2253.0247 -389.18159 0 1300 -389.49531 -389.49531 -630.46321 -781.6654 -600.38122 -509.343 -389.49531 0 1400 -389.60252 -389.60252 32.605472 75.801901 47.157522 -25.143006 -389.60252 0 1500 -389.61985 -389.61985 90.152175 68.085575 72.277224 130.09373 -389.61985 0 1600 -389.62532 -389.62532 15.529127 2.3700921 29.494704 14.722584 -389.62532 0 1700 -389.62678 -389.62678 10.414182 21.024642 12.713473 -2.495569 -389.62678 0 1800 -389.62693 -389.62693 -0.099308562 -0.48241691 -0.23371574 0.41820696 -389.62693 0 1900 -389.62693 -389.62693 0.071932199 -0.05914097 -0.093185403 0.36812297 -389.62693 0 2000 -389.62694 -389.62694 -0.025118803 -0.10224178 0.046627148 -0.019741782 -389.62694 0 2100 -389.62694 -389.62694 -0.040412233 -0.23078848 -0.079854234 0.18940601 -389.62694 0 2200 -389.62694 -389.62694 -0.031492478 -0.20127415 0.028026761 0.078769957 -389.62694 0 2300 -389.62694 -389.62694 -0.029721557 -0.085089848 0.090385039 -0.094459863 -389.62694 0 2397 -389.62694 -389.62694 0.0085397429 0.0061875962 0.0075921612 0.011839471 -389.62694 0 Loop time of 1.00971 on 1 procs for 1128 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 = -389.181590974 -389.626936671 -389.626936671 Force two-norm initial, final = 3.62816 2.83259e-05 Force max component initial, final = 2.72112 1.42994e-05 Final line search alpha, max atom move = 1 1.42994e-05 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72053 | 0.72053 | 0.72053 | 0.0 | 71.36 Neigh | 0.16232 | 0.16232 | 0.16232 | 0.0 | 16.08 Comm | 0.038643 | 0.038643 | 0.038643 | 0.0 | 3.83 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08799 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 408 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2397 -389.62665 -389.62665 0.57233209 -5.6420291 6.6030807 0.7559446 -389.62665 0 2400 -389.62665 -389.62665 -0.31254428 0.70646224 -1.3851957 -0.25889942 -389.62665 0 2500 -389.62665 -389.62665 -0.019577883 0.011121866 -0.052653847 -0.017201668 -389.62665 0 2600 -389.62665 -389.62665 -0.006732778 0.00052485894 -0.014380157 -0.0063430355 -389.62665 0 2700 -389.62665 -389.62665 -0.0045836787 -0.0022443442 -0.006882007 -0.0046246849 -389.62665 0 2739 -389.62665 -389.62665 0.0054207217 0.0094487843 0.001284281 0.0055290997 -389.62665 0 Loop time of 0.237449 on 1 procs for 342 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 = -389.626645413 -389.62664551 -389.62664551 Force two-norm initial, final = 0.0104997 1.35592e-05 Force max component initial, final = 0.00794293 1.13662e-05 Final line search alpha, max atom move = 1 1.13662e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20677 | 0.20677 | 0.20677 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072007 | 0.0072007 | 0.0072007 | 0.0 | 3.03 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.03 Modify | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.12 Other | | 0.02314 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2739 -389.62578 -389.62578 1.6783675 -4.2059395 7.0674742 2.1735678 -389.62578 0 2800 -389.62578 -389.62578 -0.021184743 -0.026790468 -0.018251877 -0.018511885 -389.62578 0 2900 -389.62578 -389.62578 -0.00050933423 -0.00055888949 -0.00029574496 -0.00067336824 -389.62578 0 3000 -389.62578 -389.62578 -3.7815975e-07 -4.6488446e-06 1.2374893e-05 -8.860528e-06 -389.62578 0 3100 -389.62578 -389.62578 1.1561253e-09 2.8588704e-09 7.0876209e-10 -9.9256689e-11 -389.62578 0 3137 -389.62578 -389.62578 1.9721537e-09 4.1878822e-09 3.3262153e-09 -1.5976364e-09 -389.62578 0 Loop time of 0.293565 on 1 procs for 398 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.625779721 -389.625779963 -389.625779963 Force two-norm initial, final = 0.0103463 7.92952e-12 Force max component initial, final = 0.00850157 5.03772e-12 Final line search alpha, max atom move = 1 5.03772e-12 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25459 | 0.25459 | 0.25459 | 0.0 | 86.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009059 | 0.009059 | 0.009059 | 0.0 | 3.09 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.03 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.12 Other | | 0.02947 | | | 10.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3137 -389.62435 -389.62435 2.7519437 -2.7649974 7.5339473 3.4868811 -389.62435 0 3200 -389.62435 -389.62435 -0.002415689 -0.0033630582 -0.001297458 -0.0025865509 -389.62435 0 3300 -389.62435 -389.62435 0.00025904479 0.00086843977 0.00024147664 -0.00033278206 -389.62435 0 3400 -389.62435 -389.62435 -1.0945893e-07 -1.5208828e-06 5.2372592e-07 6.6878007e-07 -389.62435 0 3500 -389.62435 -389.62435 4.5348046e-08 1.7632202e-07 -2.3746003e-08 -1.653188e-08 -389.62435 0 3530 -389.62435 -389.62435 -7.2221092e-09 8.2794497e-10 -8.8885968e-10 -2.1605413e-08 -389.62435 0 Loop time of 0.304412 on 1 procs for 393 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.624352274 -389.624352807 -389.624352807 Force two-norm initial, final = 0.0108239 2.90069e-11 Force max component initial, final = 0.00906271 2.59895e-11 Final line search alpha, max atom move = 1 2.59895e-11 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26405 | 0.26405 | 0.26405 | 0.0 | 86.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093925 | 0.0093925 | 0.0093925 | 0.0 | 3.09 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.13 Other | | 0.03052 | | | 10.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3530 -389.62238 -389.62238 3.630048 -1.6472418 7.9738763 4.5635096 -389.62238 0 3600 -389.62238 -389.62238 0.0040290008 0.0066962665 0.0089024331 -0.0035116973 -389.62238 0 3700 -389.62238 -389.62238 0.0042401148 -2.6182682e-05 0.0057495083 0.006997019 -389.62238 0 3800 -389.62238 -389.62238 -1.6646195e-06 -7.2075219e-06 -5.2149684e-05 5.4363347e-05 -389.62238 0 3900 -389.62238 -389.62238 -7.113903e-06 -1.0672467e-05 -4.2089695e-06 -6.460273e-06 -389.62238 0 3981 -389.62238 -389.62238 5.1302386e-08 4.8814043e-08 6.2686966e-08 4.2406148e-08 -389.62238 0 Loop time of 0.319681 on 1 procs for 451 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.622376417 -389.62237735 -389.62237735 Force two-norm initial, final = 0.0117456 1.10324e-10 Force max component initial, final = 0.00959194 7.54072e-11 Final line search alpha, max atom move = 1 7.54072e-11 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27847 | 0.27847 | 0.27847 | 0.0 | 87.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098236 | 0.0098236 | 0.0098236 | 0.0 | 3.07 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.12 Other | | 0.03091 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3981 -389.61987 -389.61987 3.4102705 -2.6247383 8.3921852 4.4633647 -389.61987 0 4000 -389.61987 -389.61987 1.3957969 1.9375761 1.3295239 0.92029069 -389.61987 0 4100 -389.61987 -389.61987 -0.00094677211 -0.0058581396 -0.019678081 0.022695905 -389.61987 0 4200 -389.61987 -389.61987 -8.4447291e-05 -0.0002885297 -3.0997167e-05 6.6184996e-05 -389.61987 0 4300 -389.61987 -389.61987 -6.246108e-05 -3.0998433e-05 -4.8055957e-05 -0.00010832885 -389.61987 0 4400 -389.61987 -389.61987 4.6485362e-07 4.488297e-07 5.0039799e-07 4.4533315e-07 -389.61987 0 4483 -389.61987 -389.61987 -2.2982127e-08 -3.2558462e-08 -1.8003868e-08 -1.8384052e-08 -389.61987 0 Loop time of 0.372472 on 1 procs for 502 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 = -389.619870737 -389.619871926 -389.619871926 Force two-norm initial, final = 0.0125084 5.02342e-11 Force max component initial, final = 0.0100952 3.91659e-11 Final line search alpha, max atom move = 1 3.91659e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32355 | 0.32355 | 0.32355 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011462 | 0.011462 | 0.011462 | 0.0 | 3.08 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.12 Other | | 0.03694 | | | 9.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4483 -389.61686 -389.61686 2.8532742 -4.1765923 8.8146491 3.9217659 -389.61686 0 4500 -389.61686 -389.61686 -0.5351346 -0.54448995 -0.5290126 -0.53190124 -389.61686 0 4600 -389.61686 -389.61686 0.0071328119 0.0052511931 0.0064342615 0.0097129809 -389.61686 0 4700 -389.61686 -389.61686 -9.6210882e-05 -0.00012966797 -8.8360368e-05 -7.0604307e-05 -389.61686 0 4800 -389.61686 -389.61686 1.9751412e-08 -5.5318124e-09 2.0266279e-07 -1.3787674e-07 -389.61686 0 4869 -389.61686 -389.61686 1.8766261e-08 2.0739494e-08 1.5680021e-08 1.9879269e-08 -389.61686 0 Loop time of 0.27914 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 = -389.616863238 -389.616864622 -389.616864622 Force two-norm initial, final = 0.0133723 5.16177e-11 Force max component initial, final = 0.0106034 2.49485e-11 Final line search alpha, max atom move = 1 2.49485e-11 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24307 | 0.24307 | 0.24307 | 0.0 | 87.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085554 | 0.0085554 | 0.0085554 | 0.0 | 3.06 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.12 Other | | 0.02711 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4869 -389.61338 -389.61338 2.3063741 -5.6225352 9.242816 3.2988415 -389.61338 0 4900 -389.61338 -389.61338 0.079750267 -0.023754643 0.26304726 -4.1818547e-05 -389.61338 0 5000 -389.61338 -389.61338 -0.020867739 -0.019526949 -0.038733655 -0.0043426137 -389.61338 0 5100 -389.61338 -389.61338 0.00014314096 0.00016909451 0.00019184975 6.8478626e-05 -389.61338 0 5200 -389.61338 -389.61338 -4.0388379e-06 -3.7849804e-06 -4.2143257e-06 -4.1172076e-06 -389.61338 0 5300 -389.61338 -389.61338 1.7668506e-10 8.115508e-09 -2.6812939e-08 1.9227486e-08 -389.61338 0 5400 -389.61338 -389.61338 -1.4906543e-09 1.6901205e-09 -1.4829325e-09 -4.679151e-09 -389.61338 0 5404 -389.61338 -389.61338 -7.9245188e-09 -5.3036041e-09 -6.217733e-09 -1.2252219e-08 -389.61338 0 Loop time of 0.381677 on 1 procs for 535 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.613383143 -389.613384727 -389.613384727 Force two-norm initial, final = 0.0143966 1.82421e-11 Force max component initial, final = 0.0111185 1.47386e-11 Final line search alpha, max atom move = 1 1.47386e-11 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33163 | 0.33163 | 0.33163 | 0.0 | 86.89 Neigh | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.26 Comm | 0.011736 | 0.011736 | 0.011736 | 0.0 | 3.07 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.03 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.13 Other | | 0.03673 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5404 -389.60946 -389.60946 1.7620098 -6.9908801 9.6731789 2.6037307 -389.60946 0 5500 -389.60946 -389.60946 -0.00014171029 -0.001036322 -0.0059389755 0.0065501666 -389.60946 0 5600 -389.60946 -389.60946 1.6530583e-05 2.7422647e-05 6.9329372e-05 -4.7160269e-05 -389.60946 0 5700 -389.60946 -389.60946 3.4967645e-07 3.3372127e-07 3.764947e-07 3.3881339e-07 -389.60946 0 5800 -389.60946 -389.60946 -6.6300429e-09 -8.4424501e-09 -1.9321651e-08 7.8739723e-09 -389.60946 0 5821 -389.60946 -389.60946 2.7484848e-09 2.6321639e-09 2.6905272e-09 2.9227634e-09 -389.60946 0 Loop time of 0.306938 on 1 procs for 417 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 = -389.60946004 -389.609461828 -389.609461828 Force two-norm initial, final = 0.0155373 6.95005e-12 Force max component initial, final = 0.0116363 3.51591e-12 Final line search alpha, max atom move = 1 3.51591e-12 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2673 | 0.2673 | 0.2673 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092952 | 0.0092952 | 0.0092952 | 0.0 | 3.03 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.12 Other | | 0.02986 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5821 -389.60512 -389.60512 0.97554486 -8.8897225 10.065538 1.7508193 -389.60512 0 5900 -389.60513 -389.60513 -0.033439798 -0.013849297 -0.050394118 -0.03607598 -389.60513 0 6000 -389.60513 -389.60513 -0.0031831364 -0.0065125593 -0.0026250678 -0.00041178214 -389.60513 0 6100 -389.60513 -389.60513 -1.1154338e-05 4.6210557e-07 -1.7137085e-05 -1.6788035e-05 -389.60513 0 6200 -389.60513 -389.60513 -2.3247044e-07 -1.2499843e-06 1.8430947e-06 -1.2905217e-06 -389.60513 0 6300 -389.60513 -389.60513 6.7423498e-09 -1.0362141e-08 3.1124427e-08 -5.352367e-10 -389.60513 0 6400 -389.60513 -389.60513 -5.5219199e-09 -3.772348e-09 -8.014626e-09 -4.7787858e-09 -389.60513 0 6487 -389.60513 -389.60513 -1.4501736e-09 -1.0355372e-09 -2.4026527e-09 -9.1233083e-10 -389.60513 0 Loop time of 0.496894 on 1 procs for 666 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 = -389.605124957 -389.605126932 -389.605126932 Force two-norm initial, final = 0.0171419 3.53734e-12 Force max component initial, final = 0.0121083 2.89021e-12 Final line search alpha, max atom move = 1 2.89021e-12 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43212 | 0.43212 | 0.43212 | 0.0 | 86.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01511 | 0.01511 | 0.01511 | 0.0 | 3.04 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.12 Other | | 0.04898 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6487 -389.60041 -389.60041 0.15508768 -10.828895 10.45074 0.8434176 -389.60041 0 6500 -389.60041 -389.60041 0.053759356 0.22752225 -0.57332439 0.50708022 -389.60041 0 6600 -389.60041 -389.60041 1.0892342e-05 -7.5436393e-05 -0.00013217721 0.00024029063 -389.60041 0 6700 -389.60041 -389.60041 -1.3705573e-05 1.2702141e-06 -4.498927e-05 2.6023364e-06 -389.60041 0 6800 -389.60041 -389.60041 -1.7391729e-07 -1.3867972e-07 -5.0597442e-07 1.2290227e-07 -389.60041 0 6900 -389.60041 -389.60041 7.1213752e-08 6.5310522e-08 7.7535999e-08 7.0794736e-08 -389.60041 0 6931 -389.60041 -389.60041 -1.9645908e-08 -1.8597021e-08 -2.2917835e-08 -1.7422868e-08 -389.60041 0 Loop time of 0.324722 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.600411152 -389.600413314 -389.600413314 Force two-norm initial, final = 0.018975 5.18915e-11 Force max component initial, final = 0.0130266 2.75684e-11 Final line search alpha, max atom move = 1 2.75684e-11 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28318 | 0.28318 | 0.28318 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097549 | 0.0097549 | 0.0097549 | 0.0 | 3.00 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.03 Modify | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.13 Other | | 0.03129 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6931 -389.59535 -389.59535 -0.54985364 -12.47187 10.853172 -0.03086309 -389.59535 0 7000 -389.59535 -389.59535 -0.0025945916 -0.007740116 0.0014458229 -0.0014894816 -389.59535 0 7100 -389.59535 -389.59535 -0.00029505037 -0.00076959582 0.00021613949 -0.00033169479 -389.59535 0 7200 -389.59535 -389.59535 -4.637571e-05 4.2899122e-05 -0.00018225909 2.3283508e-07 -389.59535 0 7300 -389.59535 -389.59535 -2.0038599e-09 -1.7201122e-07 -2.4142557e-07 4.0742521e-07 -389.59535 0 7400 -389.59535 -389.59535 8.0286286e-08 -7.6029017e-08 7.1707449e-08 2.4518043e-07 -389.59535 0 7481 -389.59535 -389.59535 -8.5530585e-10 2.9033088e-10 -1.1226877e-09 -1.7335607e-09 -389.59535 0 Loop time of 0.387228 on 1 procs for 550 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 = -389.595352245 -389.595354602 -389.595354602 Force two-norm initial, final = 0.0207302 2.98913e-12 Force max component initial, final = 0.015003 2.08538e-12 Final line search alpha, max atom move = 1 2.08538e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33778 | 0.33778 | 0.33778 | 0.0 | 87.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011742 | 0.011742 | 0.011742 | 0.0 | 3.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.12 Other | | 0.03717 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7481 -389.58998 -389.58998 -1.2024143 -13.857186 11.260061 -1.0101182 -389.58998 0 7500 -389.58998 -389.58998 0.25581364 -0.59965982 0.58824797 0.77885276 -389.58998 0 7600 -389.58998 -389.58998 -0.040866451 -0.048278859 -0.058935961 -0.015384532 -389.58998 0 7700 -389.58998 -389.58998 -0.0020896213 -0.015034314 -0.00089977863 0.009665229 -389.58998 0 7800 -389.58998 -389.58998 0.0021151753 0.00255047 0.0023688452 0.0014262107 -389.58998 0 7900 -389.58998 -389.58998 2.8537244e-07 1.1200454e-05 1.2183542e-05 -2.2527879e-05 -389.58998 0 7904 -389.58998 -389.58998 1.3867575e-08 3.7445455e-07 -2.5602107e-07 -7.6830749e-08 -389.58998 0 Loop time of 0.307135 on 1 procs for 423 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 = -389.589982012 -389.589984562 -389.589984562 Force two-norm initial, final = 0.0223594 2.90749e-09 Force max component initial, final = 0.0166694 5.6725e-10 Final line search alpha, max atom move = 1 5.6725e-10 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26779 | 0.26779 | 0.26779 | 0.0 | 87.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092819 | 0.0092819 | 0.0092819 | 0.0 | 3.02 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.03 Modify | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.12 Other | | 0.02961 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7904 -389.58434 -389.58434 -1.9292824 -15.080468 11.644511 -2.3518904 -389.58434 0 8000 -389.58434 -389.58434 0.017093314 -0.030342504 0.067655618 0.013966829 -389.58434 0 8100 -389.58434 -389.58434 -0.0054797633 -0.0018248066 -0.01502753 0.00041304712 -389.58434 0 8200 -389.58434 -389.58434 0.00026020445 0.00031300816 0.00022080561 0.00024679958 -389.58434 0 8230 -389.58434 -389.58434 -3.5812334e-05 -7.5158437e-06 -6.680616e-05 -3.3114999e-05 -389.58434 0 Loop time of 0.239345 on 1 procs for 326 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 = -389.584335369 -389.584338101 -389.584338101 Force two-norm initial, final = 0.0239422 1.04308e-07 Force max component initial, final = 0.0181409 8.03622e-08 Final line search alpha, max atom move = 1 8.03622e-08 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2088 | 0.2088 | 0.2088 | 0.0 | 87.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072243 | 0.0072243 | 0.0072243 | 0.0 | 3.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.11 Other | | 0.02299 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8230 -389.57845 -389.57845 -2.4084718 -15.746492 12.056047 -3.5349696 -389.57845 0 8300 -389.57845 -389.57845 0.037594294 0.037662746 0.019092085 0.05602805 -389.57845 0 8400 -389.57845 -389.57845 6.9203044e-05 -0.00044771346 0.00031961887 0.00033570373 -389.57845 0 8460 -389.57845 -389.57845 9.6435441e-06 -0.00010112359 7.8640558e-05 5.1413663e-05 -389.57845 0 Loop time of 0.152631 on 1 procs for 230 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 = -389.578447557 -389.578450486 -389.578450486 Force two-norm initial, final = 0.0251036 1.66658e-07 Force max component initial, final = 0.0189421 1.21648e-07 Final line search alpha, max atom move = 1 1.21648e-07 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13388 | 0.13388 | 0.13388 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045309 | 0.0045309 | 0.0045309 | 0.0 | 2.97 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.02 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.12 Other | | 0.014 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8460 -389.57235 -389.57235 -2.5722076 -15.748685 12.499385 -4.4673229 -389.57235 0 8500 -389.57236 -389.57236 -0.25700941 -0.32075273 -0.19718156 -0.25309393 -389.57236 0 8600 -389.57236 -389.57236 -0.01256571 -0.01873497 -0.0055825099 -0.013379649 -389.57236 0 8700 -389.57236 -389.57236 -0.033110183 -0.023657886 -0.042279411 -0.033393253 -389.57236 0 8800 -389.57236 -389.57236 -0.019518415 -0.029095165 -0.011769102 -0.017690977 -389.57236 0 8900 -389.57236 -389.57236 -1.7654696e-07 -8.7413618e-08 7.2902046e-06 -7.7324319e-06 -389.57236 0 8913 -389.57236 -389.57236 2.8220282e-06 1.9978893e-06 2.1058512e-06 4.362344e-06 -389.57236 0 Loop time of 0.339983 on 1 procs for 453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.572353331 -389.572356474 -389.572356474 Force two-norm initial, final = 0.0256956 1.80476e-08 Force max component initial, final = 0.0189447 5.24763e-09 Final line search alpha, max atom move = 1 5.24763e-09 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29611 | 0.29611 | 0.29611 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01026 | 0.01026 | 0.01026 | 0.0 | 3.02 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.12 Other | | 0.03311 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8913 -389.56609 -389.56609 -2.3905759 -15.027298 12.981044 -5.1254728 -389.56609 0 9000 -389.56609 -389.56609 0.019402373 0.023828484 0.014975601 0.019403033 -389.56609 0 9100 -389.56609 -389.56609 -4.2333687e-05 -0.00011222241 -2.1798417e-05 7.0197698e-06 -389.56609 0 9200 -389.56609 -389.56609 1.0647811e-06 -1.6393255e-06 8.6112092e-06 -3.7775405e-06 -389.56609 0 9300 -389.56609 -389.56609 -2.4334672e-08 -6.8019727e-08 -2.041495e-07 1.9916521e-07 -389.56609 0 9400 -389.56609 -389.56609 1.1578008e-09 -1.852498e-09 1.9833683e-09 3.342532e-09 -389.56609 0 9500 -389.56609 -389.56609 -4.1851611e-09 3.3838296e-09 -1.62326e-08 2.9328745e-10 -389.56609 0 9530 -389.56609 -389.56609 -3.2400566e-09 2.868195e-09 -1.4019641e-08 1.4312764e-09 -389.56609 0 Loop time of 0.462364 on 1 procs for 617 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.566086654 -389.566090012 -389.566090012 Force two-norm initial, final = 0.0256655 1.76924e-11 Force max component initial, final = 0.0180768 1.68643e-11 Final line search alpha, max atom move = 1 1.68643e-11 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40165 | 0.40165 | 0.40165 | 0.0 | 86.87 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.15 Comm | 0.013992 | 0.013992 | 0.013992 | 0.0 | 3.03 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.13 Other | | 0.04531 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9530 -389.55968 -389.55968 -1.8091263 -13.500184 13.511322 -5.4385166 -389.55968 0 9600 -389.55968 -389.55968 0.27106059 0.078158156 0.39415381 0.34086979 -389.55968 0 9700 -389.55968 -389.55968 0.036216321 0.054891947 0.08443382 -0.030676804 -389.55968 0 9800 -389.55968 -389.55968 0.0040128007 0.0088446785 0.0010652412 0.0021284823 -389.55968 0 9900 -389.55968 -389.55968 -1.3431974e-05 -0.00024727536 -0.00038022513 0.00058720457 -389.55968 0 9962 -389.55968 -389.55968 2.4349204e-05 2.3701344e-05 2.4926463e-05 2.4419806e-05 -389.55968 0 Loop time of 0.317515 on 1 procs for 432 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.559680202 -389.559683786 -389.559683786 Force two-norm initial, final = 0.024997 5.36459e-08 Force max component initial, final = 0.0162532 2.99841e-08 Final line search alpha, max atom move = 1 2.99841e-08 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27655 | 0.27655 | 0.27655 | 0.0 | 87.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097167 | 0.0097167 | 0.0097167 | 0.0 | 3.06 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.13 Other | | 0.03076 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9962 -389.55316 -389.55316 -1.2799363 -12.207877 13.980294 -5.6122251 -389.55316 0 10000 -389.55317 -389.55317 0.062623219 -0.28594841 0.67157075 -0.19775268 -389.55317 0 10100 -389.55317 -389.55317 -0.028579693 -0.016576956 -0.10269089 0.033528766 -389.55317 0 10200 -389.55317 -389.55317 0.024911227 0.02710031 0.034022498 0.013610873 -389.55317 0 10300 -389.55317 -389.55317 -0.0083498481 -0.011359384 -0.0040624729 -0.0096276875 -389.55317 0 10400 -389.55317 -389.55317 -7.346669e-06 5.7475469e-06 7.7355925e-06 -3.5523146e-05 -389.55317 0 10500 -389.55317 -389.55317 4.5483569e-08 8.9237572e-08 -3.3969455e-08 8.1182589e-08 -389.55317 0 10585 -389.55317 -389.55317 -4.2360799e-09 -3.7548097e-08 -4.1988066e-09 2.9038664e-08 -389.55317 0 Loop time of 0.442918 on 1 procs for 623 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.553164139 -389.5531679 -389.5531679 Force two-norm initial, final = 0.0245235 5.77412e-11 Force max component initial, final = 0.0168173 4.51684e-11 Final line search alpha, max atom move = 1 4.51684e-11 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38573 | 0.38573 | 0.38573 | 0.0 | 87.09 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.16 Comm | 0.013321 | 0.013321 | 0.013321 | 0.0 | 3.01 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.03 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.12 Other | | 0.04249 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10585 -389.54656 -389.54656 -0.9105135 -11.812119 14.469996 -5.3894174 -389.54656 0 10600 -389.54656 -389.54656 -0.33430651 -0.30695774 -0.094916385 -0.60104541 -389.54656 0 10700 -389.54656 -389.54656 -0.037133049 -0.062406839 -0.057700639 0.0087083294 -389.54656 0 10800 -389.54656 -389.54656 -0.01119448 -0.011284393 -0.021174672 -0.001124374 -389.54656 0 10900 -389.54656 -389.54656 -0.00052585985 -0.00020604539 -0.0011483866 -0.00022314758 -389.54656 0 11000 -389.54656 -389.54656 4.7334114e-07 -9.5333975e-07 1.2995919e-06 1.0737713e-06 -389.54656 0 11100 -389.54656 -389.54656 5.2096757e-08 5.1699005e-08 5.7904107e-08 4.668716e-08 -389.54656 0 11114 -389.54656 -389.54656 8.9313373e-09 7.3389138e-09 1.0241755e-08 9.2133434e-09 -389.54656 0 Loop time of 0.36638 on 1 procs for 529 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 = -389.546558344 -389.546562294 -389.546562294 Force two-norm initial, final = 0.0246502 2.04809e-11 Force max component initial, final = 0.0174064 1.23198e-11 Final line search alpha, max atom move = 1 1.23198e-11 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31847 | 0.31847 | 0.31847 | 0.0 | 86.92 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.19 Comm | 0.01227 | 0.01227 | 0.01227 | 0.0 | 3.35 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.03 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.11 Other | | 0.03442 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11114 -389.53988 -389.53988 0.099085581 -10.518235 15.135541 -4.3200487 -389.53988 0 11200 -389.53988 -389.53988 0.0074662388 -0.0091762171 0.015374244 0.016200689 -389.53988 0 11300 -389.53988 -389.53988 0.00010412552 -0.00022925299 0.00030706198 0.00023456756 -389.53988 0 11400 -389.53988 -389.53988 6.27561e-07 7.678393e-07 7.1132063e-07 4.0352308e-07 -389.53988 0 11500 -389.53988 -389.53988 -3.5548116e-08 -3.3818639e-08 -3.4783237e-08 -3.804247e-08 -389.53988 0 11581 -389.53988 -389.53988 9.8316085e-09 8.8436626e-09 9.1443319e-09 1.1506831e-08 -389.53988 0 Loop time of 0.313303 on 1 procs for 467 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 = -389.539877788 -389.539882066 -389.539882066 Force two-norm initial, final = 0.0241897 2.35314e-11 Force max component initial, final = 0.018207 1.3842e-11 Final line search alpha, max atom move = 1 1.3842e-11 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27285 | 0.27285 | 0.27285 | 0.0 | 87.09 Neigh | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.46 Comm | 0.0095057 | 0.0095057 | 0.0095057 | 0.0 | 3.03 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.03 Modify | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.13 Other | | 0.02902 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11581 -389.53314 -389.53314 1.5735047 -8.3327665 15.825515 -2.772234 -389.53314 0 11600 -389.53314 -389.53314 -0.00060875599 0.0091121076 0.0029604769 -0.013898852 -389.53314 0 11700 -389.53314 -389.53314 0.00060160668 0.0025890756 0.0019227735 -0.0027070291 -389.53314 0 11800 -389.53314 -389.53314 -1.441788e-06 -1.7721913e-06 -8.2098147e-07 -1.7321912e-06 -389.53314 0 11900 -389.53314 -389.53314 -1.3575705e-08 -1.5854396e-08 -1.4125804e-08 -1.0746916e-08 -389.53314 0 11932 -389.53314 -389.53314 -1.460603e-08 -2.760457e-08 2.0456337e-08 -3.6669856e-08 -389.53314 0 Loop time of 0.248873 on 1 procs for 351 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 = -389.533136758 -389.533141408 -389.533141408 Force two-norm initial, final = 0.0233869 6.82329e-11 Force max component initial, final = 0.019037 4.41116e-11 Final line search alpha, max atom move = 1 4.41116e-11 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21674 | 0.21674 | 0.21674 | 0.0 | 87.09 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.28 Comm | 0.0074956 | 0.0074956 | 0.0074956 | 0.0 | 3.01 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.13 Other | | 0.02355 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11932 -389.52635 -389.52635 3.5147436 -5.2878707 16.54739 -0.71528811 -389.52635 0 12000 -389.52635 -389.52635 5.5360475e-05 0.0023752914 -0.0011439732 -0.0010652368 -389.52635 0 12100 -389.52635 -389.52635 3.2306094e-06 1.7964353e-06 3.2600184e-06 4.6353745e-06 -389.52635 0 12191 -389.52635 -389.52635 1.4329279e-09 -1.9120922e-08 -6.3647985e-09 2.9784505e-08 -389.52635 0 Loop time of 0.185895 on 1 procs for 259 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 = -389.526348955 -389.526354054 -389.526354054 Force two-norm initial, final = 0.0227475 1.86548e-10 Force max component initial, final = 0.0199054 3.82181e-11 Final line search alpha, max atom move = 1 3.82181e-11 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16163 | 0.16163 | 0.16163 | 0.0 | 86.94 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.38 Comm | 0.0056095 | 0.0056095 | 0.0056095 | 0.0 | 3.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.02 Modify | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.12 Other | | 0.01769 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12191 -389.51953 -389.51953 5.8961546 -1.4584137 17.294195 1.8526826 -389.51953 0 12200 -389.51953 -389.51953 1.0552092 0.17591955 -0.43015094 3.4198589 -389.51953 0 12300 -389.51953 -389.51953 -0.0030871445 -0.0025705057 -0.0091239705 0.0024330427 -389.51953 0 12400 -389.51953 -389.51953 -2.1421914e-06 -1.4207656e-06 2.9530973e-06 -7.9589059e-06 -389.51953 0 12500 -389.51953 -389.51953 -4.8278379e-08 -2.8086792e-07 6.1505796e-08 7.4526992e-08 -389.51953 0 12600 -389.51953 -389.51953 -9.2712961e-10 2.3954892e-09 -6.9194896e-09 1.7426116e-09 -389.51953 0 12688 -389.51953 -389.51953 4.9289439e-09 -3.0366378e-09 9.1716878e-09 8.6517818e-09 -389.51953 0 Loop time of 0.341455 on 1 procs for 497 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 = -389.519527942 -389.519533614 -389.519533614 Force two-norm initial, final = 0.0229934 1.59377e-11 Force max component initial, final = 0.0208038 1.10329e-11 Final line search alpha, max atom move = 1 1.10329e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29783 | 0.29783 | 0.29783 | 0.0 | 87.22 Neigh | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.20 Comm | 0.010337 | 0.010337 | 0.010337 | 0.0 | 3.03 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.03 Modify | 0.00041533 | 0.00041533 | 0.00041533 | 0.0 | 0.12 Other | | 0.0321 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12688 -389.51269 -389.51269 8.6692489 3.0413667 18.053723 4.9126568 -389.51269 0 12700 -389.51269 -389.51269 -0.77334674 1.7752922 -0.063036968 -4.0322955 -389.51269 0 12800 -389.51269 -389.51269 -0.037750211 -0.035729406 -0.053382093 -0.024139133 -389.51269 0 12900 -389.51269 -389.51269 3.4799277e-05 8.6788794e-06 8.6184893e-05 9.5340594e-06 -389.51269 0 13000 -389.51269 -389.51269 2.7835222e-09 -2.5283353e-09 -4.2995688e-08 5.387459e-08 -389.51269 0 13054 -389.51269 -389.51269 -1.2921732e-08 -2.2628665e-08 -2.1912472e-08 5.7759402e-09 -389.51269 0 Loop time of 0.272387 on 1 procs for 366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.512687598 -389.512694008 -389.512694008 Force two-norm initial, final = 0.0248276 6.2489e-11 Force max component initial, final = 0.0217177 2.72214e-11 Final line search alpha, max atom move = 1 2.72214e-11 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23581 | 0.23581 | 0.23581 | 0.0 | 86.57 Neigh | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.58 Comm | 0.0083866 | 0.0083866 | 0.0083866 | 0.0 | 3.08 Output | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.03 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.13 Other | | 0.02618 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13054 -389.50584 -389.50584 11.76522 8.0605985 18.807467 8.4275942 -389.50584 0 13100 -389.50585 -389.50585 -0.42861365 -1.012357 -0.038861279 -0.2346227 -389.50585 0 13200 -389.50585 -389.50585 -0.054035072 -0.17846413 0.023404106 -0.0070451922 -389.50585 0 13300 -389.50585 -389.50585 -0.013732947 -0.042226435 0.0031455247 -0.0021179315 -389.50585 0 13400 -389.50585 -389.50585 -0.011481717 -0.025943752 -0.0031176754 -0.0053837239 -389.50585 0 13500 -389.50585 -389.50585 0.00011221522 0.00012609792 9.7889445e-05 0.0001126583 -389.50585 0 13600 -389.50585 -389.50585 -2.1118943e-08 -1.5394317e-08 -3.2528332e-08 -1.5434179e-08 -389.50585 0 13611 -389.50585 -389.50585 4.6817651e-09 4.7503697e-09 7.6821753e-09 1.6127503e-09 -389.50585 0 Loop time of 0.416209 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.505842647 -389.50585001 -389.50585001 Force two-norm initial, final = 0.0285387 1.19071e-11 Force max component initial, final = 0.0226247 9.2414e-12 Final line search alpha, max atom move = 1 9.2414e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36022 | 0.36022 | 0.36022 | 0.0 | 86.55 Neigh | 0.0017521 | 0.0017521 | 0.0017521 | 0.0 | 0.42 Comm | 0.012611 | 0.012611 | 0.012611 | 0.0 | 3.03 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.03 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.12 Other | | 0.04097 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15520 ave 15520 max 15520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15520 Ave neighs/atom = 133.793 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13611 -389.49901 -389.49901 15.114733 13.437306 19.548801 12.358094 -389.49901 0 13700 -389.49902 -389.49902 -0.0021510651 0.014400227 -0.0294666 0.008613177 -389.49902 0 13800 -389.49902 -389.49902 -0.0017153087 -0.0020989264 0.00022901823 -0.0032760179 -389.49902 0 13858 -389.49902 -389.49902 -5.4175966e-07 5.7824462e-06 -2.3838967e-05 1.6431242e-05 -389.49902 0 Loop time of 0.19116 on 1 procs for 247 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 = -389.499009273 -389.499017845 -389.499017845 Force two-norm initial, final = 0.0339281 1.00092e-07 Force max component initial, final = 0.0235168 2.86781e-08 Final line search alpha, max atom move = 1 2.86781e-08 Iterations, force evaluations = 247 494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16281 | 0.16281 | 0.16281 | 0.0 | 85.17 Neigh | 0.0030441 | 0.0030441 | 0.0030441 | 0.0 | 1.59 Comm | 0.0060647 | 0.0060647 | 0.0060647 | 0.0 | 3.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.02 Modify | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.11 Other | | 0.01899 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13858 -389.49221 -389.49221 18.635486 18.990725 20.267522 16.648211 -389.49221 0 13900 -389.49222 -389.49222 -0.40946795 -0.58267231 -0.27769469 -0.36803686 -389.49222 0 14000 -389.49222 -389.49222 -0.012574356 -0.014863178 -0.010252348 -0.012607541 -389.49222 0 14100 -389.49222 -389.49222 5.0326493e-05 4.9768429e-05 5.0378118e-05 5.0832933e-05 -389.49222 0 14200 -389.49222 -389.49222 7.622995e-09 2.1042624e-07 -1.1801128e-07 -6.954597e-08 -389.49222 0 14300 -389.49222 -389.49222 1.1060998e-09 -1.1486606e-09 1.3038899e-08 -8.5719395e-09 -389.49222 0 14400 -389.49222 -389.49222 2.6941048e-09 1.4183202e-09 4.5454974e-09 2.1184968e-09 -389.49222 0 14500 -389.49222 -389.49222 -7.6452785e-10 3.2802064e-10 -1.7334511e-09 -8.8815305e-10 -389.49222 0 14533 -389.49222 -389.49222 -8.2674588e-11 6.7722218e-10 -3.4003646e-10 -5.8520948e-10 -389.49222 0 Loop time of 0.512211 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 = -389.492205768 -389.492215837 -389.492215837 Force two-norm initial, final = 0.0405432 1.55619e-12 Force max component initial, final = 0.0243819 8.14709e-13 Final line search alpha, max atom move = 1 8.14709e-13 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4441 | 0.4441 | 0.4441 | 0.0 | 86.70 Neigh | 0.0013952 | 0.0013952 | 0.0013952 | 0.0 | 0.27 Comm | 0.015605 | 0.015605 | 0.015605 | 0.0 | 3.05 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.12 Other | | 0.05036 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14533 -389.48545 -389.48545 22.361693 25.073925 20.453902 21.557253 -389.48545 0 14600 -389.48546 -389.48546 0.047316633 0.04688001 0.048528905 0.046540983 -389.48546 0 14700 -389.48546 -389.48546 0.0026713004 0.0031081153 0.0024758584 0.0024299274 -389.48546 0 14800 -389.48546 -389.48546 5.0203416e-06 9.2097283e-06 -6.2211727e-05 6.8063024e-05 -389.48546 0 14900 -389.48546 -389.48546 3.4644383e-08 3.4956461e-06 -6.4883054e-06 3.0965924e-06 -389.48546 0 15000 -389.48546 -389.48546 5.3743864e-08 5.4717173e-08 4.9895054e-08 5.6619365e-08 -389.48546 0 15042 -389.48546 -389.48546 1.5200241e-08 1.1320851e-08 1.6218597e-08 1.8061275e-08 -389.48546 0 Loop time of 0.380321 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.485452062 -389.485464156 -389.485464156 Force two-norm initial, final = 0.0482462 3.33985e-11 Force max component initial, final = 0.0301648 2.17288e-11 Final line search alpha, max atom move = 1 2.17288e-11 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33057 | 0.33057 | 0.33057 | 0.0 | 86.92 Neigh | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.23 Comm | 0.011447 | 0.011447 | 0.011447 | 0.0 | 3.01 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.12 Other | | 0.03687 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15042 -389.47876 -389.47876 27.154574 33.146577 20.126891 28.190254 -389.47876 0 15100 -389.47878 -389.47878 -0.99264387 -1.3030665 -1.043051 -0.63181415 -389.47878 0 15200 -389.47878 -389.47878 -0.0048949195 -0.0056442562 -0.0048183062 -0.0042221961 -389.47878 0 15300 -389.47878 -389.47878 4.8380051e-06 -0.00077764118 0.0014591471 -0.00066699188 -389.47878 0 15400 -389.47878 -389.47878 3.0462178e-07 -5.2515502e-08 3.9250266e-07 5.7387817e-07 -389.47878 0 15500 -389.47878 -389.47878 1.7794197e-08 1.5315676e-08 1.1948654e-08 2.6118262e-08 -389.47878 0 15600 -389.47878 -389.47878 3.2183088e-09 1.5280444e-09 2.8152212e-09 5.3116609e-09 -389.47878 0 15602 -389.47878 -389.47878 1.5383777e-08 2.4919936e-08 1.4130447e-08 7.1009472e-09 -389.47878 0 Loop time of 0.397449 on 1 procs for 560 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.478759518 -389.478775393 -389.478775393 Force two-norm initial, final = 0.0591092 3.6664e-11 Force max component initial, final = 0.0398776 2.99806e-11 Final line search alpha, max atom move = 1 2.99806e-11 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34472 | 0.34472 | 0.34472 | 0.0 | 86.73 Neigh | 0.002532 | 0.002532 | 0.002532 | 0.0 | 0.64 Comm | 0.012026 | 0.012026 | 0.012026 | 0.0 | 3.03 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.03 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.11 Other | | 0.03761 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15602 -389.47214 -389.47214 31.915923 40.926752 19.745605 35.075413 -389.47214 0 15700 -389.47216 -389.47216 0.0049120328 0.0071807763 0.015082531 -0.0075272084 -389.47216 0 15800 -389.47216 -389.47216 -4.7103825e-05 0.00054796422 -0.00014222445 -0.00054705124 -389.47216 0 15900 -389.47216 -389.47216 1.7451083e-06 -1.0735514e-05 6.2238911e-05 -4.6268072e-05 -389.47216 0 16000 -389.47216 -389.47216 1.4787651e-07 -3.4149608e-07 -7.8690015e-08 8.6381562e-07 -389.47216 0 16100 -389.47216 -389.47216 9.7277662e-09 -2.1355269e-08 -1.7203369e-08 6.7741936e-08 -389.47216 0 16200 -389.47216 -389.47216 -4.4386438e-09 -8.9805004e-09 -4.6326878e-09 2.9725663e-10 -389.47216 0 16247 -389.47216 -389.47216 -7.2682621e-09 -8.2477124e-09 -9.9888956e-09 -3.5681783e-09 -389.47216 0 Loop time of 0.454108 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 = -389.472138762 -389.47215924 -389.47215924 Force two-norm initial, final = 0.0704773 1.65232e-11 Force max component initial, final = 0.0492395 1.20184e-11 Final line search alpha, max atom move = 1 1.20184e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39392 | 0.39392 | 0.39392 | 0.0 | 86.75 Neigh | 0.0028267 | 0.0028267 | 0.0028267 | 0.0 | 0.62 Comm | 0.013965 | 0.013965 | 0.013965 | 0.0 | 3.08 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051165 | 0.00051165 | 0.00051165 | 0.0 | 0.11 Other | | 0.04278 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16247 -389.4656 -389.4656 36.358558 47.948027 19.28053 41.847117 -389.4656 0 16300 -389.46563 -389.46563 -1.4965817 -0.37325796 -2.3234339 -1.7930532 -389.46563 0 16400 -389.46563 -389.46563 -0.43604355 -0.70221636 -0.54442455 -0.061489751 -389.46563 0 16500 -389.46563 -389.46563 -0.20038272 -0.27343171 -0.21080413 -0.11691231 -389.46563 0 16600 -389.46563 -389.46563 0.0022186116 -0.041647841 0.040424774 0.0078789016 -389.46563 0 16700 -389.46563 -389.46563 0.00023379082 0.00029357369 3.205322e-05 0.00037574557 -389.46563 0 16707 -389.46563 -389.46563 -1.0151753e-05 1.6130773e-05 -2.3272228e-05 -2.3313805e-05 -389.46563 0 Loop time of 0.319696 on 1 procs for 460 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 = -389.465604965 -389.465630473 -389.465630473 Force two-norm initial, final = 0.0814151 2.04245e-07 Force max component initial, final = 0.0576893 4.36905e-08 Final line search alpha, max atom move = 1 4.36905e-08 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27812 | 0.27812 | 0.27812 | 0.0 | 87.00 Neigh | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.44 Comm | 0.00962 | 0.00962 | 0.00962 | 0.0 | 3.01 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.03 Modify | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.12 Other | | 0.03008 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16707 -389.45917 -389.45917 39.393759 52.687524 18.736556 46.757198 -389.45917 0 16800 -389.4592 -389.4592 0.075568807 0.14131713 0.085809272 -0.00041998631 -389.4592 0 16900 -389.4592 -389.4592 -0.031465195 -0.067746581 -0.098945466 0.072296461 -389.4592 0 17000 -389.4592 -389.4592 -0.000512399 -0.004936953 -0.0064605494 0.0098603054 -389.4592 0 17100 -389.4592 -389.4592 0.014466449 -0.018649922 -0.023542688 0.085591956 -389.4592 0 17200 -389.4592 -389.4592 4.3259909e-05 -0.00021244647 0.00044710434 -0.00010487814 -389.4592 0 17204 -389.4592 -389.4592 1.8786246e-07 -3.8275217e-06 1.6702332e-06 2.7208758e-06 -389.4592 0 Loop time of 0.355055 on 1 procs for 497 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 = -389.459170166 -389.459198697 -389.459198697 Force two-norm initial, final = 0.089046 5.6351e-08 Force max component initial, final = 0.0633946 1.48646e-08 Final line search alpha, max atom move = 1 1.48646e-08 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30586 | 0.30586 | 0.30586 | 0.0 | 86.14 Neigh | 0.0040452 | 0.0040452 | 0.0040452 | 0.0 | 1.14 Comm | 0.010795 | 0.010795 | 0.010795 | 0.0 | 3.04 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.03 Modify | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.12 Other | | 0.03382 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 17204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17204 -389.45283 -389.45283 41.773861 56.131664 18.128467 51.061453 -389.45283 0 17300 -389.45286 -389.45286 -0.16203967 0.65154823 -0.29637041 -0.84129684 -389.45286 0 17400 -389.45286 -389.45286 -0.31878936 -0.49914093 -0.41096235 -0.046264801 -389.45286 0 17500 -389.45286 -389.45286 -0.15005828 -0.13582429 -0.096996894 -0.21735366 -389.45286 0 17600 -389.45286 -389.45286 -0.00062291855 -0.013140863 0.016263784 -0.0049916775 -389.45286 0 17700 -389.45286 -389.45286 -0.00069993862 -0.00073649074 -0.00063640412 -0.000726921 -389.45286 0 17800 -389.45286 -389.45286 6.8638719e-08 -2.5268006e-07 9.7480141e-08 3.6111607e-07 -389.45286 0 17900 -389.45286 -389.45286 -5.5518098e-09 -1.8840177e-08 1.2413031e-08 -1.0228284e-08 -389.45286 0 17917 -389.45286 -389.45286 9.412147e-10 -1.5717563e-09 4.1516316e-09 2.4376877e-10 -389.45286 0 Loop time of 0.505243 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.452833698 -389.452864666 -389.452864666 Force two-norm initial, final = 0.0951448 6.34385e-12 Force max component initial, final = 0.0675422 4.99601e-12 Final line search alpha, max atom move = 1 4.99601e-12 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43821 | 0.43821 | 0.43821 | 0.0 | 86.73 Neigh | 0.003516 | 0.003516 | 0.003516 | 0.0 | 0.70 Comm | 0.015339 | 0.015339 | 0.015339 | 0.0 | 3.04 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.03 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.13 Other | | 0.0474 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 17917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17917 -389.4466 -389.4466 43.768047 58.650969 17.477427 55.175743 -389.4466 0 18000 -389.44663 -389.44663 -0.060953676 -0.025988951 -0.036195941 -0.12067613 -389.44663 0 18100 -389.44663 -389.44663 -0.059867381 -0.057001895 -0.057201784 -0.065398465 -389.44663 0 18123 -389.44663 -389.44663 -0.0028848601 -0.0025729977 -0.0025685408 -0.0035130418 -389.44663 0 Loop time of 0.146622 on 1 procs for 206 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 = -389.446598337 -389.446631671 -389.446631671 Force two-norm initial, final = 0.100361 6.53183e-06 Force max component initial, final = 0.0705774 4.22749e-06 Final line search alpha, max atom move = 1 4.22749e-06 Iterations, force evaluations = 206 412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12363 | 0.12363 | 0.12363 | 0.0 | 84.32 Neigh | 0.0049472 | 0.0049472 | 0.0049472 | 0.0 | 3.37 Comm | 0.0045936 | 0.0045936 | 0.0045936 | 0.0 | 3.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.02 Modify | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.12 Other | | 0.01324 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 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 : 18123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18123 -389.44047 -389.44047 45.327298 60.214961 16.754303 59.01263 -389.44047 0 18200 -389.44051 -389.44051 -0.4372198 -0.30847772 -0.64867229 -0.35450939 -389.44051 0 18300 -389.44051 -389.44051 0.018383377 0.019131338 0.023971208 0.012047586 -389.44051 0 18400 -389.44051 -389.44051 -0.0086479657 -0.0098530852 -0.0069181424 -0.0091726695 -389.44051 0 18500 -389.44051 -389.44051 3.1801767e-06 8.4924885e-07 4.7820836e-06 3.9091977e-06 -389.44051 0 18600 -389.44051 -389.44051 1.2670258e-07 6.3373402e-08 2.0375351e-07 1.1298083e-07 -389.44051 0 18625 -389.44051 -389.44051 1.3079074e-09 -3.6401563e-08 1.6071453e-08 2.4253832e-08 -389.44051 0 Loop time of 0.354102 on 1 procs for 502 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.440470384 -389.440505893 -389.440505893 Force two-norm initial, final = 0.104594 5.78131e-11 Force max component initial, final = 0.0724636 4.38064e-11 Final line search alpha, max atom move = 1 4.38064e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30298 | 0.30298 | 0.30298 | 0.0 | 85.56 Neigh | 0.0069699 | 0.0069699 | 0.0069699 | 0.0 | 1.97 Comm | 0.010894 | 0.010894 | 0.010894 | 0.0 | 3.08 Output | 9.0599e-05 | 9.0599e-05 | 9.0599e-05 | 0.0 | 0.03 Modify | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.12 Other | | 0.03276 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15488 ave 15488 max 15488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15488 Ave neighs/atom = 133.517 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18625 -389.43446 -389.43446 46.471558 60.884114 15.978195 62.552364 -389.43446 0 18700 -389.4345 -389.4345 -0.97510855 0.31925015 -0.50881904 -2.7357568 -389.4345 0 18800 -389.4345 -389.4345 -0.39756482 -0.81405368 -0.50052002 0.12187923 -389.4345 0 18900 -389.4345 -389.4345 -0.61658771 -0.17542724 -0.97117262 -0.70316326 -389.4345 0 19000 -389.4345 -389.4345 0.28109675 0.32745593 0.2209634 0.29487091 -389.4345 0 19100 -389.4345 -389.4345 -6.3075119e-05 -0.00011968459 -0.00011182872 4.228795e-05 -389.4345 0 19200 -389.4345 -389.4345 -3.0822057e-07 7.0671254e-06 2.057785e-06 -1.0049572e-05 -389.4345 0 19300 -389.4345 -389.4345 2.09795e-06 2.5207539e-06 2.3603777e-06 1.4127185e-06 -389.4345 0 19376 -389.4345 -389.4345 -1.4836473e-09 -2.7495561e-08 1.3215952e-08 9.828667e-09 -389.4345 0 Loop time of 0.550069 on 1 procs for 751 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.434458415 -389.43449591 -389.43449591 Force two-norm initial, final = 0.107896 3.89058e-11 Force max component initial, final = 0.0752809 3.30907e-11 Final line search alpha, max atom move = 1 3.30907e-11 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47473 | 0.47473 | 0.47473 | 0.0 | 86.30 Neigh | 0.0049725 | 0.0049725 | 0.0049725 | 0.0 | 0.90 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 3.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.03 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.12 Other | | 0.05271 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 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 : 19376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19376 -389.42857 -389.42857 47.221099 60.733591 15.158383 65.771324 -389.42857 0 19400 -389.42861 -389.42861 -0.7817795 -0.4325465 -2.0152149 0.10242291 -389.42861 0 19500 -389.42861 -389.42861 0.021762987 0.036633817 0.011258406 0.017396739 -389.42861 0 19518 -389.42861 -389.42861 0.13943309 0.16488577 0.11045638 0.14295712 -389.42861 0 Loop time of 0.10628 on 1 procs for 142 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 = -389.428572962 -389.428612202 -389.428612202 Force two-norm initial, final = 0.11033 0.000303064 Force max component initial, final = 0.0791597 0.000198452 Final line search alpha, max atom move = 1 0.000198452 Iterations, force evaluations = 142 284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085996 | 0.085996 | 0.085996 | 0.0 | 80.91 Neigh | 0.0073004 | 0.0073004 | 0.0073004 | 0.0 | 6.87 Comm | 0.0034962 | 0.0034962 | 0.0034962 | 0.0 | 3.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.03 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.12 Other | | 0.009326 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19518 -389.42283 -389.42283 47.742766 60.019795 14.407427 68.801077 -389.42283 0 19600 -389.42287 -389.42287 -2.6542294 -3.6887684 -3.6982267 -0.57569319 -389.42287 0 19700 -389.42287 -389.42287 -0.028074482 0.019877535 -0.024861202 -0.079239778 -389.42287 0 19800 -389.42287 -389.42287 -0.0089219368 -0.012578656 -0.0011195446 -0.01306761 -389.42287 0 19900 -389.42287 -389.42287 -0.00046921468 -0.00047923976 -0.00047192671 -0.00045647756 -389.42287 0 20000 -389.42287 -389.42287 -1.6298507e-08 -5.8160433e-07 5.1556798e-07 1.7140827e-08 -389.42287 0 20100 -389.42287 -389.42287 -4.9448113e-09 -1.5135878e-08 4.4408038e-10 -1.4263595e-10 -389.42287 0 20182 -389.42287 -389.42287 -1.5131391e-08 -1.5026219e-08 -1.6736554e-08 -1.3631399e-08 -389.42287 0 Loop time of 0.464358 on 1 procs for 664 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.422826032 -389.422866582 -389.422866582 Force two-norm initial, final = 0.112252 3.17345e-11 Force max component initial, final = 0.0828114 2.01469e-11 Final line search alpha, max atom move = 1 2.01469e-11 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39792 | 0.39792 | 0.39792 | 0.0 | 85.69 Neigh | 0.0090683 | 0.0090683 | 0.0090683 | 0.0 | 1.95 Comm | 0.014215 | 0.014215 | 0.014215 | 0.0 | 3.06 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.11 Other | | 0.04252 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20182 -389.41723 -389.41723 47.685174 58.383012 13.429605 71.242904 -389.41723 0 20200 -389.41726 -389.41726 -0.45298075 -1.8904783 -1.1243125 1.6558486 -389.41726 0 20300 -389.41727 -389.41727 -0.64384929 -0.69074755 -0.5513375 -0.68946281 -389.41727 0 20400 -389.41727 -389.41727 -0.0012960337 0.0011766158 -0.0046486802 -0.00041603676 -389.41727 0 20500 -389.41727 -389.41727 -0.0037478373 -0.0092850336 0.00092961248 -0.0028880908 -389.41727 0 20600 -389.41727 -389.41727 -2.3533519e-05 0.00048515038 0.00032891625 -0.00088466719 -389.41727 0 20700 -389.41727 -389.41727 2.2959603e-08 -5.6773925e-08 -6.08271e-08 1.8647984e-07 -389.41727 0 20800 -389.41727 -389.41727 1.1089859e-08 2.5353637e-08 -1.4656402e-08 2.2572343e-08 -389.41727 0 20900 -389.41727 -389.41727 2.1761806e-10 2.0854206e-11 -1.2768195e-09 1.9088195e-09 -389.41727 0 20912 -389.41727 -389.41727 -7.7773047e-09 -1.1274708e-08 -4.9832554e-09 -7.0739502e-09 -389.41727 0 Loop time of 0.512754 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.417229592 -389.417271655 -389.417271655 Force two-norm initial, final = 0.113004 1.85206e-11 Force max component initial, final = 0.0857559 1.35717e-11 Final line search alpha, max atom move = 1 1.35717e-11 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44037 | 0.44037 | 0.44037 | 0.0 | 85.88 Neigh | 0.007879 | 0.007879 | 0.007879 | 0.0 | 1.54 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 3.10 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.03 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.12 Other | | 0.04784 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20912 -389.4118 -389.4118 47.474711 56.391626 12.530895 73.501612 -389.4118 0 21000 -389.41184 -389.41184 -1.505131 0.71537101 -1.6942194 -3.5365447 -389.41184 0 21100 -389.41184 -389.41184 -0.40019229 -0.39931365 -0.5733876 -0.22787561 -389.41184 0 21200 -389.41184 -389.41184 -0.20224729 -0.51239947 0.18026223 -0.27460462 -389.41184 0 21300 -389.41184 -389.41184 0.033493047 0.044382817 0.019354328 0.036741996 -389.41184 0 21400 -389.41184 -389.41184 -0.00036665459 -0.00066074496 -0.001875175 0.0014359562 -389.41184 0 21449 -389.41184 -389.41184 -2.614908e-05 -0.0001444325 7.7974158e-05 -1.1988898e-05 -389.41184 0 Loop time of 0.388695 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.411797076 -389.411840183 -389.411840183 Force two-norm initial, final = 0.113453 1.98831e-07 Force max component initial, final = 0.0884804 1.73869e-07 Final line search alpha, max atom move = 1 1.73869e-07 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.335 | 0.335 | 0.335 | 0.0 | 86.19 Neigh | 0.0047295 | 0.0047295 | 0.0047295 | 0.0 | 1.22 Comm | 0.011814 | 0.011814 | 0.011814 | 0.0 | 3.04 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.12 Other | | 0.03661 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21449 -389.40654 -389.40654 47.047761 54.025089 11.634874 75.483319 -389.40654 0 21500 -389.40658 -389.40658 -0.55204943 -0.56881031 -0.42510547 -0.66223252 -389.40658 0 21600 -389.40658 -389.40658 -0.36613792 -0.65027755 0.17535937 -0.62349559 -389.40658 0 21700 -389.40658 -389.40658 -0.86078547 -0.66381413 -1.6699997 -0.24854255 -389.40658 0 21800 -389.40658 -389.40658 -0.11448743 -0.11934835 -0.090546497 -0.13356744 -389.40658 0 21900 -389.40658 -389.40658 0.0019578209 0.0083248069 -0.0031647352 0.00071339102 -389.40658 0 22000 -389.40658 -389.40658 8.3160051e-06 0.00011084875 -8.4148767e-05 -1.7519639e-06 -389.40658 0 22071 -389.40658 -389.40658 -2.3508538e-07 4.6736205e-07 -9.1296419e-07 -2.5965399e-07 -389.40658 0 Loop time of 0.45068 on 1 procs for 622 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 = -389.406540603 -389.406584612 -389.406584612 Force two-norm initial, final = 0.113498 1.90546e-09 Force max component initial, final = 0.0908718 1.09921e-09 Final line search alpha, max atom move = 1 1.09921e-09 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38617 | 0.38617 | 0.38617 | 0.0 | 85.69 Neigh | 0.0081048 | 0.0081048 | 0.0081048 | 0.0 | 1.80 Comm | 0.013751 | 0.013751 | 0.013751 | 0.0 | 3.05 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.03 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.12 Other | | 0.04202 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22071 -389.40147 -389.40147 46.442349 51.375357 10.744012 77.207677 -389.40147 0 22100 -389.40151 -389.40151 6.3937619 24.830124 7.0122762 -12.661114 -389.40151 0 22200 -389.40152 -389.40152 0.012803129 0.068510763 0.06174714 -0.091848514 -389.40152 0 22300 -389.40152 -389.40152 -7.2039103e-05 0.00024091012 -0.00024387327 -0.00021315416 -389.40152 0 22400 -389.40152 -389.40152 4.5546131e-06 -1.7681294e-06 4.9054664e-05 -3.3622695e-05 -389.40152 0 22500 -389.40152 -389.40152 7.913472e-09 2.5461876e-07 -3.0297418e-07 7.2095835e-08 -389.40152 0 22600 -389.40152 -389.40152 -1.0606568e-08 -1.1132067e-08 -1.3706331e-08 -6.981308e-09 -389.40152 0 22622 -389.40152 -389.40152 -7.6773058e-09 -7.7520394e-09 -7.8735466e-09 -7.4063314e-09 -389.40152 0 Loop time of 0.389965 on 1 procs for 551 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 = -389.401471872 -389.401516611 -389.401516611 Force two-norm initial, final = 0.113234 1.62312e-11 Force max component initial, final = 0.0929536 9.48038e-12 Final line search alpha, max atom move = 1 9.48038e-12 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33316 | 0.33316 | 0.33316 | 0.0 | 85.43 Neigh | 0.0081403 | 0.0081403 | 0.0081403 | 0.0 | 2.09 Comm | 0.012009 | 0.012009 | 0.012009 | 0.0 | 3.08 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.03 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.12 Other | | 0.03609 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22622 -389.3966 -389.3966 45.688919 48.516602 9.8565551 78.693599 -389.3966 0 22700 -389.39664 -389.39664 -0.75927833 -0.078885779 -0.77613968 -1.4228095 -389.39664 0 22800 -389.39665 -389.39665 -0.55018605 -0.52171775 -1.1863707 0.057530259 -389.39665 0 22900 -389.39665 -389.39665 -0.71021713 -0.89269489 -0.83279386 -0.40516262 -389.39665 0 23000 -389.39665 -389.39665 -0.15680161 -0.22926848 -0.089712047 -0.15142431 -389.39665 0 23100 -389.39665 -389.39665 -0.0010198957 -0.001225878 -0.00063685757 -0.0011969516 -389.39665 0 23200 -389.39665 -389.39665 -1.78248e-05 -1.4163788e-05 -1.9462062e-05 -1.9848549e-05 -389.39665 0 23300 -389.39665 -389.39665 -8.2921817e-09 -6.9664612e-08 7.3760492e-08 -2.8972425e-08 -389.39665 0 23381 -389.39665 -389.39665 -1.0304363e-08 -3.7051121e-09 -8.7904086e-09 -1.8417568e-08 -389.39665 0 Loop time of 0.536009 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.396601245 -389.396646539 -389.396646539 Force two-norm initial, final = 0.112736 2.50491e-11 Force max component initial, final = 0.0947486 2.21748e-11 Final line search alpha, max atom move = 1 2.21748e-11 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45872 | 0.45872 | 0.45872 | 0.0 | 85.58 Neigh | 0.010336 | 0.010336 | 0.010336 | 0.0 | 1.93 Comm | 0.016591 | 0.016591 | 0.016591 | 0.0 | 3.10 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.11 Other | | 0.04964 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23381 -389.39194 -389.39194 44.831677 45.524951 8.9891354 79.980943 -389.39194 0 23400 -389.39197 -389.39197 -5.3364323 -9.5867763 -1.3922359 -5.0302847 -389.39197 0 23500 -389.39198 -389.39198 -1.1749188 -0.93044169 -0.83836273 -1.755952 -389.39198 0 23600 -389.39198 -389.39198 -0.064809155 -0.01003134 0.057437073 -0.2418332 -389.39198 0 23700 -389.39198 -389.39198 -0.00059402535 0.0010095053 -0.0025684128 -0.0002231686 -389.39198 0 23800 -389.39198 -389.39198 -2.8236285e-05 0.00014598509 -0.00019346605 -3.7227896e-05 -389.39198 0 23900 -389.39198 -389.39198 2.2416044e-08 1.7241365e-09 2.2971818e-08 4.2552176e-08 -389.39198 0 24000 -389.39198 -389.39198 2.0113373e-08 1.6777164e-08 1.0131928e-08 3.3431028e-08 -389.39198 0 24053 -389.39198 -389.39198 1.9207223e-09 4.622475e-10 3.0625564e-09 2.237363e-09 -389.39198 0 Loop time of 0.462259 on 1 procs for 672 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 = -389.391937362 -389.391983186 -389.391983186 Force two-norm initial, final = 0.112101 5.81278e-12 Force max component initial, final = 0.0963047 3.68803e-12 Final line search alpha, max atom move = 1 3.68803e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39457 | 0.39457 | 0.39457 | 0.0 | 85.36 Neigh | 0.01041 | 0.01041 | 0.01041 | 0.0 | 2.25 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 3.11 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.02 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.11 Other | | 0.04229 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24053 -389.38749 -389.38749 43.916952 42.467222 8.1658937 81.117741 -389.38749 0 24100 -389.38752 -389.38752 1.3337141 2.2594663 1.3504218 0.39125421 -389.38752 0 24200 -389.38753 -389.38753 1.029792 1.5758364 0.41682941 1.0967103 -389.38753 0 24300 -389.38753 -389.38753 0.6996149 0.84664069 1.2001312 0.052072814 -389.38753 0 24400 -389.38753 -389.38753 0.65945584 0.47424571 0.3896747 1.1144471 -389.38753 0 24485 -389.38753 -389.38753 -0.0080425661 -0.014273462 0.013474647 -0.023328883 -389.38753 0 Loop time of 0.329359 on 1 procs for 432 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 = -389.387487302 -389.387533648 -389.387533648 Force two-norm initial, final = 0.11142 5.23416e-05 Force max component initial, final = 0.0976796 2.80913e-05 Final line search alpha, max atom move = 1 2.80913e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28077 | 0.28077 | 0.28077 | 0.0 | 85.25 Neigh | 0.0065293 | 0.0065293 | 0.0065293 | 0.0 | 1.98 Comm | 0.010184 | 0.010184 | 0.010184 | 0.0 | 3.09 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.11 Other | | 0.03144 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 16 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24485 -389.38326 -389.38326 42.845742 39.295607 7.3514323 81.890187 -389.38326 0 24500 -389.38329 -389.38329 14.959806 7.6044047 17.516729 19.758284 -389.38329 0 24600 -389.3833 -389.3833 1.293306 -0.54769336 1.6089841 2.8186272 -389.3833 0 24700 -389.3833 -389.3833 0.38258924 0.31017233 0.74048534 0.09711006 -389.3833 0 24800 -389.3833 -389.3833 -0.06847897 0.045184097 -0.054467616 -0.19615339 -389.3833 0 24900 -389.3833 -389.3833 -0.0062755319 -0.0048989001 -0.0047320342 -0.0091956615 -389.3833 0 25000 -389.3833 -389.3833 2.6195941e-05 4.5510475e-05 -6.7888202e-06 3.9866167e-05 -389.3833 0 25100 -389.3833 -389.3833 -2.818804e-07 1.1586334e-06 -2.0562891e-06 5.2014498e-08 -389.3833 0 25200 -389.3833 -389.3833 -5.4244857e-09 -3.9592455e-09 1.1900483e-08 -2.4214694e-08 -389.3833 0 25280 -389.3833 -389.3833 -4.2131565e-10 7.9057362e-10 -2.8254094e-10 -1.7719796e-09 -389.3833 0 Loop time of 0.540296 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.383255931 -389.383302264 -389.383302264 Force two-norm initial, final = 0.110434 4.48074e-12 Force max component initial, final = 0.0986159 2.13384e-12 Final line search alpha, max atom move = 1 2.13384e-12 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46578 | 0.46578 | 0.46578 | 0.0 | 86.21 Neigh | 0.0078707 | 0.0078707 | 0.0078707 | 0.0 | 1.46 Comm | 0.016571 | 0.016571 | 0.016571 | 0.0 | 3.07 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.03 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.18 Other | | 0.04898 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 22 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25280 -389.37924 -389.37924 41.025201 35.616358 6.4291806 81.030064 -389.37924 0 25300 -389.37928 -389.37928 8.3369288 11.895246 5.1198378 7.9957027 -389.37928 0 25400 -389.37929 -389.37929 0.49700511 -0.61078 0.70478519 1.3970102 -389.37929 0 25500 -389.37929 -389.37929 0.14017408 0.42611213 0.20992087 -0.21551078 -389.37929 0 25600 -389.37929 -389.37929 0.18356042 0.24548269 0.2054541 0.099744455 -389.37929 0 25700 -389.37929 -389.37929 0.00011051977 -0.0063440688 -0.0029773397 0.0096529678 -389.37929 0 25800 -389.37929 -389.37929 -0.00010234393 -0.00012667124 -0.00068662134 0.00050626077 -389.37929 0 25900 -389.37929 -389.37929 -1.5258844e-06 -1.83257e-06 -5.3518958e-07 -2.2098936e-06 -389.37929 0 26000 -389.37929 -389.37929 -3.4928672e-07 -3.0097362e-07 -3.8884594e-07 -3.5804059e-07 -389.37929 0 26100 -389.37929 -389.37929 5.3729876e-09 7.1763885e-09 5.6145975e-09 3.3279769e-09 -389.37929 0 26136 -389.37929 -389.37929 -3.6767698e-09 -5.0138325e-09 -3.1097518e-09 -2.9067251e-09 -389.37929 0 Loop time of 0.621317 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.379242869 -389.379286868 -389.379286868 Force two-norm initial, final = 0.107527 8.30109e-12 Force max component initial, final = 0.0975861 6.03851e-12 Final line search alpha, max atom move = 1 6.03851e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53483 | 0.53483 | 0.53483 | 0.0 | 86.08 Neigh | 0.0078502 | 0.0078502 | 0.0078502 | 0.0 | 1.26 Comm | 0.019073 | 0.019073 | 0.019073 | 0.0 | 3.07 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.03 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.12 Other | | 0.05865 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15512 ave 15512 max 15512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15512 Ave neighs/atom = 133.724 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26136 -389.37544 -389.37544 38.70991 31.172225 5.5552116 79.402293 -389.37544 0 26200 -389.37548 -389.37548 2.4373265 1.9710329 3.1320958 2.2088507 -389.37548 0 26300 -389.37548 -389.37548 0.6465994 1.9719163 -0.39821979 0.36610171 -389.37548 0 26400 -389.37548 -389.37548 0.018339076 -0.40053049 0.60201485 -0.14646713 -389.37548 0 26500 -389.37548 -389.37548 -0.90515008 -0.863756 -1.0525956 -0.79909861 -389.37548 0 26600 -389.37548 -389.37548 0.015150855 0.0059820565 0.028015737 0.011454771 -389.37548 0 26700 -389.37548 -389.37548 0.00012578348 0.0001168072 0.00012668844 0.00013385481 -389.37548 0 26800 -389.37548 -389.37548 1.5434375e-05 1.728622e-05 1.2025371e-05 1.6991533e-05 -389.37548 0 26900 -389.37548 -389.37548 -1.5481079e-08 -2.8366171e-08 -9.1713802e-08 7.3636736e-08 -389.37548 0 27000 -389.37548 -389.37548 -3.3314633e-08 -3.6543285e-08 -2.4900965e-08 -3.8499651e-08 -389.37548 0 27002 -389.37548 -389.37548 1.6053493e-08 1.7762237e-08 1.421566e-08 1.6182583e-08 -389.37548 0 Loop time of 0.619647 on 1 procs for 866 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.375443188 -389.375483987 -389.375483987 Force two-norm initial, final = 0.103548 3.49762e-11 Force max component initial, final = 0.0956313 2.13936e-11 Final line search alpha, max atom move = 1 2.13936e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53105 | 0.53105 | 0.53105 | 0.0 | 85.70 Neigh | 0.011396 | 0.011396 | 0.011396 | 0.0 | 1.84 Comm | 0.018884 | 0.018884 | 0.018884 | 0.0 | 3.05 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.03 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.12 Other | | 0.05742 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27002 -389.37185 -389.37185 36.301412 26.606547 4.6816081 77.616081 -389.37185 0 27100 -389.37189 -389.37189 -0.15037644 -0.055892354 -0.27776432 -0.11747265 -389.37189 0 27200 -389.37189 -389.37189 -0.74824032 -0.6343563 -0.93492555 -0.6754391 -389.37189 0 27300 -389.37189 -389.37189 0.042839302 -0.059434796 -0.12872305 0.31667575 -389.37189 0 27400 -389.37189 -389.37189 0.008456905 0.0086738742 0.0089991582 0.0076976826 -389.37189 0 27500 -389.37189 -389.37189 1.0033385e-05 -4.7919994e-06 3.1696583e-05 3.1955724e-06 -389.37189 0 27501 -389.37189 -389.37189 2.3573776e-05 -0.00025789297 -0.00010773786 0.00043635216 -389.37189 0 Loop time of 0.339266 on 1 procs for 499 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371852168 -389.371889817 -389.371889817 Force two-norm initial, final = 0.0995269 6.2633e-07 Force max component initial, final = 0.0934851 5.25547e-07 Final line search alpha, max atom move = 1 5.25547e-07 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29005 | 0.29005 | 0.29005 | 0.0 | 85.49 Neigh | 0.0065358 | 0.0065358 | 0.0065358 | 0.0 | 1.93 Comm | 0.010559 | 0.010559 | 0.010559 | 0.0 | 3.11 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.12 Other | | 0.03163 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27501 -389.36846 -389.36846 34.017018 22.193283 3.8041959 76.053576 -389.36846 0 27600 -389.3685 -389.3685 0.79145047 0.47684977 1.4562776 0.44122403 -389.3685 0 27700 -389.3685 -389.3685 0.20104371 -0.25144634 0.68397788 0.1705996 -389.3685 0 27800 -389.3685 -389.3685 0.025456345 0.045592536 0.00035691268 0.030419585 -389.3685 0 27900 -389.3685 -389.3685 0.00087530376 0.0002193039 0.0002929871 0.0021136203 -389.3685 0 28000 -389.3685 -389.3685 1.4703197e-05 1.3655022e-05 1.200982e-05 1.844475e-05 -389.3685 0 28099 -389.3685 -389.3685 -2.434652e-08 2.3503782e-08 -2.9837308e-08 -6.6706034e-08 -389.3685 0 Loop time of 0.470747 on 1 procs for 598 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 = -389.368464219 -389.368499186 -389.368499186 Force two-norm initial, final = 0.0960324 9.77398e-11 Force max component initial, final = 0.0916078 8.03453e-11 Final line search alpha, max atom move = 1 8.03453e-11 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39292 | 0.39292 | 0.39292 | 0.0 | 83.47 Neigh | 0.010149 | 0.010149 | 0.010149 | 0.0 | 2.16 Comm | 0.013569 | 0.013569 | 0.013569 | 0.0 | 2.88 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.11 Other | | 0.05351 | | | 11.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15496 ave 15496 max 15496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15496 Ave neighs/atom = 133.586 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28099 -389.36527 -389.36527 31.674426 17.678274 2.9252332 74.419772 -389.36527 0 28100 -389.36528 -389.36528 -19.408832 -27.366503 -36.315743 5.4557513 -389.36528 0 28200 -389.3653 -389.3653 -2.8569125 -0.30984215 -3.0414591 -5.2194362 -389.3653 0 28300 -389.3653 -389.3653 -0.56908182 -0.70283269 -0.37336499 -0.63104777 -389.3653 0 28400 -389.36531 -389.36531 -0.98401561 -1.857065 -1.1955479 0.10056606 -389.36531 0 28500 -389.36531 -389.36531 0.037988885 0.06999717 0.029452085 0.0145174 -389.36531 0 28600 -389.36531 -389.36531 0.014598235 -0.03241761 -0.0015956285 0.077807944 -389.36531 0 28700 -389.36531 -389.36531 0.0080827877 0.0074966575 0.0075616733 0.0091900324 -389.36531 0 28800 -389.36531 -389.36531 0.00019883836 6.8163856e-06 4.1208167e-05 0.00054849053 -389.36531 0 28900 -389.36531 -389.36531 3.5935058e-08 -7.0900238e-08 1.1362291e-07 6.5082501e-08 -389.36531 0 29000 -389.36531 -389.36531 -1.6097283e-08 -3.3779886e-08 -2.6072087e-08 1.1560125e-08 -389.36531 0 29100 -389.36531 -389.36531 -1.7075148e-10 3.4442617e-09 6.5451408e-09 -1.0501657e-08 -389.36531 0 29181 -389.36531 -389.36531 4.5742288e-10 5.1663148e-10 6.9472602e-10 1.6091115e-10 -389.36531 0 Loop time of 0.880015 on 1 procs for 1082 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 = -389.365273091 -389.365305538 -389.365305538 Force two-norm initial, final = 0.0926581 1.36449e-12 Force max component initial, final = 0.0896441 8.36919e-13 Final line search alpha, max atom move = 1 8.36919e-13 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76078 | 0.76078 | 0.76078 | 0.0 | 86.45 Neigh | 0.0093398 | 0.0093398 | 0.0093398 | 0.0 | 1.06 Comm | 0.026742 | 0.026742 | 0.026742 | 0.0 | 3.04 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.03 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.11 Other | | 0.08194 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29181 -389.36227 -389.36227 29.191916 12.936608 2.034369 72.604772 -389.36227 0 29200 -389.36229 -389.36229 -1.5452416 -0.99216968 -0.91391457 -2.7296405 -389.36229 0 29300 -389.3623 -389.3623 0.11572174 0.99383407 0.86138529 -1.5080542 -389.3623 0 29400 -389.3623 -389.3623 0.13035436 0.091501662 0.14658452 0.1529769 -389.3623 0 29463 -389.3623 -389.3623 8.3575798e-05 0.0039355796 0.0041040111 -0.0077888633 -389.3623 0 Loop time of 0.203218 on 1 procs for 282 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 = -389.362269694 -389.36229975 -389.36229975 Force two-norm initial, final = 0.089288 1.61432e-05 Force max component initial, final = 0.0874617 9.38225e-06 Final line search alpha, max atom move = 1 9.38225e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17091 | 0.17091 | 0.17091 | 0.0 | 84.10 Neigh | 0.0078943 | 0.0078943 | 0.0078943 | 0.0 | 3.88 Comm | 0.0065417 | 0.0065417 | 0.0065417 | 0.0 | 3.22 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.03 Modify | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.11 Other | | 0.01759 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29463 -389.35944 -389.35944 26.56972 7.9638475 1.1301497 70.615161 -389.35944 0 29500 -389.35947 -389.35947 -0.14280413 -2.2423556 3.5299086 -1.7159654 -389.35947 0 29600 -389.35947 -389.35947 0.066977252 1.2055444 1.1321467 -2.1367593 -389.35947 0 29700 -389.35947 -389.35947 0.77052092 0.96244758 0.51808716 0.83102802 -389.35947 0 29800 -389.35947 -389.35947 0.020605092 0.15539806 -0.26467242 0.17108964 -389.35947 0 29900 -389.35947 -389.35947 0.00028680281 -0.00035737265 -0.0005032027 0.0017209838 -389.35947 0 30000 -389.35947 -389.35947 0.00023742101 0.0002042421 0.0004282156 7.980533e-05 -389.35947 0 30100 -389.35947 -389.35947 -5.6638005e-07 1.495007e-06 -1.0599886e-06 -2.1341586e-06 -389.35947 0 30200 -389.35947 -389.35947 -6.0788354e-08 8.5735622e-09 -9.7336014e-08 -9.3602609e-08 -389.35947 0 30300 -389.35947 -389.35947 3.889608e-09 5.1853553e-09 5.430843e-09 1.0526256e-09 -389.35947 0 30309 -389.35947 -389.35947 -1.2273137e-09 4.3743915e-10 1.3395675e-09 -5.4589477e-09 -389.35947 0 Loop time of 0.620155 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.359442409 -389.359470146 -389.359470146 Force two-norm initial, final = 0.0860024 7.39285e-12 Force max component initial, final = 0.0850685 6.57594e-12 Final line search alpha, max atom move = 1 6.57594e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53706 | 0.53706 | 0.53706 | 0.0 | 86.60 Neigh | 0.0058129 | 0.0058129 | 0.0058129 | 0.0 | 0.94 Comm | 0.019491 | 0.019491 | 0.019491 | 0.0 | 3.14 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.11 Other | | 0.05696 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 16 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30309 -389.35678 -389.35678 24.419585 3.7013323 0.2066271 69.350796 -389.35678 0 30400 -389.3568 -389.3568 -0.96968187 0.0086334496 0.40852056 -3.3261996 -389.3568 0 30500 -389.35681 -389.35681 -0.84593153 -1.1909023 -1.3211036 -0.025788755 -389.35681 0 30600 -389.35681 -389.35681 0.222779 0.2961456 0.30488972 0.067301686 -389.35681 0 30700 -389.35681 -389.35681 -0.012042803 0.014722891 0.0066420683 -0.057493367 -389.35681 0 30800 -389.35681 -389.35681 -0.00028556824 0.00017711189 -0.00060480131 -0.00042901529 -389.35681 0 30900 -389.35681 -389.35681 -7.7557162e-08 -2.6450354e-07 -2.2139576e-07 2.5322781e-07 -389.35681 0 30938 -389.35681 -389.35681 -6.8917719e-09 9.0911151e-09 -3.1506252e-08 1.7398215e-09 -389.35681 0 Loop time of 0.467641 on 1 procs for 629 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 = -389.35678089 -389.35680738 -389.35680738 Force two-norm initial, final = 0.084035 8.08083e-11 Force max component initial, final = 0.0835484 3.79588e-11 Final line search alpha, max atom move = 1 3.79588e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40289 | 0.40289 | 0.40289 | 0.0 | 86.15 Neigh | 0.0061479 | 0.0061479 | 0.0061479 | 0.0 | 1.31 Comm | 0.014818 | 0.014818 | 0.014818 | 0.0 | 3.17 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.04 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.12 Other | | 0.04305 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30938 -389.35428 -389.35428 22.316038 -0.47875369 -0.74433519 68.171204 -389.35428 0 31000 -389.35431 -389.35431 0.03577747 0.001823573 0.061223124 0.044285714 -389.35431 0 31100 -389.35431 -389.35431 0.0011402085 0.0061922923 -0.0041292157 0.001357549 -389.35431 0 31200 -389.35431 -389.35431 -0.0012409043 0.0062220138 -0.0082773876 -0.0016673391 -389.35431 0 31300 -389.35431 -389.35431 2.9966359e-06 4.902917e-06 4.1867813e-06 -9.9790627e-08 -389.35431 0 31400 -389.35431 -389.35431 2.7659212e-09 -3.7491739e-08 1.3628096e-06 -1.3170201e-06 -389.35431 0 31500 -389.35431 -389.35431 1.1216316e-08 1.0359748e-08 2.3221071e-09 2.0967092e-08 -389.35431 0 31562 -389.35431 -389.35431 -2.3818361e-10 1.5267956e-09 1.439565e-09 -3.6809114e-09 -389.35431 0 Loop time of 0.457473 on 1 procs for 624 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.354282169 -389.354307601 -389.354307601 Force two-norm initial, final = 0.0824921 5.35384e-12 Force max component initial, final = 0.0821302 4.43438e-12 Final line search alpha, max atom move = 1 4.43438e-12 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39015 | 0.39015 | 0.39015 | 0.0 | 85.28 Neigh | 0.010639 | 0.010639 | 0.010639 | 0.0 | 2.33 Comm | 0.015208 | 0.015208 | 0.015208 | 0.0 | 3.32 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.12 Other | | 0.04084 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31562 -389.35194 -389.35194 20.02484 -4.9377958 -1.722299 66.734616 -389.35194 0 31600 -389.35196 -389.35196 3.6832069 4.7164676 5.0232175 1.3099355 -389.35196 0 31700 -389.35197 -389.35197 0.00049141941 0.12531909 -0.16848578 0.044640944 -389.35197 0 31800 -389.35197 -389.35197 -0.015545191 -0.052762115 0.015802039 -0.0096754978 -389.35197 0 31900 -389.35197 -389.35197 -0.042398774 -0.035717383 -0.047952767 -0.043526172 -389.35197 0 32000 -389.35197 -389.35197 -8.4086328e-07 1.5475904e-05 1.2511111e-05 -3.0509605e-05 -389.35197 0 32100 -389.35197 -389.35197 -3.7118523e-08 -2.4235357e-08 -1.8601239e-07 9.8892173e-08 -389.35197 0 32177 -389.35197 -389.35197 9.3699949e-10 2.7755816e-10 1.0001657e-09 1.5332746e-09 -389.35197 0 Loop time of 0.461831 on 1 procs for 615 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 = -389.351941074 -389.35196536 -389.35196536 Force two-norm initial, final = 0.0809922 3.94382e-12 Force max component initial, final = 0.080402 1.84718e-12 Final line search alpha, max atom move = 1 1.84718e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39638 | 0.39638 | 0.39638 | 0.0 | 85.83 Neigh | 0.0078621 | 0.0078621 | 0.0078621 | 0.0 | 1.70 Comm | 0.015056 | 0.015056 | 0.015056 | 0.0 | 3.26 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.12 Other | | 0.0419 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32177 -389.34975 -389.34975 17.57067 -9.621937 -2.7239713 65.057917 -389.34975 0 32200 -389.34977 -389.34977 -0.49359307 -0.55880492 -0.93405506 0.012080774 -389.34977 0 32300 -389.34977 -389.34977 -0.029132426 -0.066043012 -0.019172544 -0.0021817237 -389.34977 0 32400 -389.34977 -389.34977 0.010558854 0.018276052 0.027708545 -0.014308035 -389.34977 0 32450 -389.34977 -389.34977 0.024541419 0.014908322 0.040135713 0.018580221 -389.34977 0 Loop time of 0.220981 on 1 procs for 273 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 = -389.349750257 -389.349773345 -389.349773345 Force two-norm initial, final = 0.0796384 5.95753e-05 Force max component initial, final = 0.0783842 4.83595e-05 Final line search alpha, max atom move = 1 4.83595e-05 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18607 | 0.18607 | 0.18607 | 0.0 | 84.20 Neigh | 0.0069256 | 0.0069256 | 0.0069256 | 0.0 | 3.13 Comm | 0.007123 | 0.007123 | 0.007123 | 0.0 | 3.22 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.03 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.12 Other | | 0.02054 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 32450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32450 -389.3477 -389.3477 15.001291 -14.446501 -3.7108112 63.161186 -389.3477 0 32500 -389.34772 -389.34772 -3.6448409 -3.8841267 -2.6565435 -4.3938524 -389.34772 0 32600 -389.34772 -389.34772 0.3529363 0.38124876 0.37636612 0.30119403 -389.34772 0 32700 -389.34772 -389.34772 -0.23453837 -0.18653185 -0.30441309 -0.21267016 -389.34772 0 32800 -389.34772 -389.34772 -0.0090139468 -0.0081221554 -0.0047701769 -0.014149508 -389.34772 0 32900 -389.34772 -389.34772 -6.7543783e-07 -5.9713165e-06 1.1307397e-05 -7.3623945e-06 -389.34772 0 32920 -389.34772 -389.34772 1.4657836e-07 3.173777e-07 4.8476181e-07 -3.6240444e-07 -389.34772 0 Loop time of 0.347313 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 = -389.34770109 -389.347722967 -389.347722967 Force two-norm initial, final = 0.0785197 9.71248e-09 Force max component initial, final = 0.0761009 2.54652e-09 Final line search alpha, max atom move = 1 2.54652e-09 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29853 | 0.29853 | 0.29853 | 0.0 | 85.95 Neigh | 0.0057647 | 0.0057647 | 0.0057647 | 0.0 | 1.66 Comm | 0.011031 | 0.011031 | 0.011031 | 0.0 | 3.18 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.12 Other | | 0.0315 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32920 -389.34578 -389.34578 12.305604 -19.322306 -4.7897339 61.028853 -389.34578 0 33000 -389.3458 -389.3458 0.5034597 0.2308567 0.14626683 1.1332556 -389.3458 0 33100 -389.34581 -389.34581 -0.021951984 -0.028678288 -0.059965944 0.02278828 -389.34581 0 33124 -389.34581 -389.34581 -0.021175412 -0.0262893 -0.021917159 -0.015319777 -389.34581 0 Loop time of 0.161341 on 1 procs for 204 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 = -389.345784378 -389.345805029 -389.345805029 Force two-norm initial, final = 0.0776651 4.54584e-05 Force max component initial, final = 0.0735333 3.16779e-05 Final line search alpha, max atom move = 1 3.16779e-05 Iterations, force evaluations = 204 408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13615 | 0.13615 | 0.13615 | 0.0 | 84.39 Neigh | 0.0048177 | 0.0048177 | 0.0048177 | 0.0 | 2.99 Comm | 0.0053246 | 0.0053246 | 0.0053246 | 0.0 | 3.30 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.02 Modify | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.12 Other | | 0.01481 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 33124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33124 -389.34399 -389.34399 9.6017904 -24.08728 -5.8457542 58.738406 -389.34399 0 33200 -389.34401 -389.34401 1.8127847 3.6118988 0.6550931 1.1713622 -389.34401 0 33300 -389.34401 -389.34401 0.32136593 0.35716365 0.36482466 0.24210947 -389.34401 0 33400 -389.34401 -389.34401 0.31462829 0.12682799 0.80771758 0.0093392949 -389.34401 0 33500 -389.34401 -389.34401 -0.30460034 -0.28973504 -0.32482978 -0.29923621 -389.34401 0 33600 -389.34401 -389.34401 3.3046391e-05 -0.00018482607 3.3163194e-05 0.00025080205 -389.34401 0 33671 -389.34401 -389.34401 -1.0413532e-06 8.5665691e-07 7.6336266e-07 -4.7440792e-06 -389.34401 0 Loop time of 0.391539 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 = -389.343991028 -389.344010488 -389.344010488 Force two-norm initial, final = 0.0771325 8.83436e-09 Force max component initial, final = 0.0707749 5.71581e-09 Final line search alpha, max atom move = 1 5.71581e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.339 | 0.339 | 0.339 | 0.0 | 86.58 Neigh | 0.004317 | 0.004317 | 0.004317 | 0.0 | 1.10 Comm | 0.012369 | 0.012369 | 0.012369 | 0.0 | 3.16 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.12 Other | | 0.03528 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33671 -389.34231 -389.34231 7.0053234 -28.500366 -6.8414021 56.357738 -389.34231 0 33700 -389.34233 -389.34233 3.1865606 2.2854632 5.9176903 1.3565283 -389.34233 0 33800 -389.34233 -389.34233 0.24513145 0.12877286 0.24106847 0.36555303 -389.34233 0 33900 -389.34233 -389.34233 -6.5375366e-05 0.0013129569 -0.00060809952 -0.00090098346 -389.34233 0 34000 -389.34233 -389.34233 -4.6323388e-06 -1.2470956e-05 -3.9099715e-06 2.4839113e-06 -389.34233 0 34100 -389.34233 -389.34233 4.3326597e-07 1.7162119e-06 -4.4745159e-07 3.1037617e-08 -389.34233 0 34200 -389.34233 -389.34233 -8.2189499e-09 -8.6250403e-09 -1.040807e-08 -5.6237397e-09 -389.34233 0 34221 -389.34233 -389.34233 -7.7250019e-09 -3.8211576e-09 -6.2851063e-10 -1.8725338e-08 -389.34233 0 Loop time of 0.407757 on 1 procs for 550 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342312955 -389.342331266 -389.342331266 Force two-norm initial, final = 0.0768542 2.36525e-11 Force max component initial, final = 0.0679075 2.25612e-11 Final line search alpha, max atom move = 1 2.25612e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35437 | 0.35437 | 0.35437 | 0.0 | 86.91 Neigh | 0.0021379 | 0.0021379 | 0.0021379 | 0.0 | 0.52 Comm | 0.012837 | 0.012837 | 0.012837 | 0.0 | 3.15 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.03 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.12 Other | | 0.03782 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34221 -389.34074 -389.34074 4.5253414 -32.471995 -7.8297987 53.877818 -389.34074 0 34300 -389.34076 -389.34076 -0.41555444 -0.20686361 -2.3444883 1.3046886 -389.34076 0 34382 -389.34076 -389.34076 -0.0011177286 0.014535458 -0.0069671812 -0.010921462 -389.34076 0 Loop time of 0.115215 on 1 procs for 161 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 = -389.340743849 -389.340761056 -389.340761056 Force two-norm initial, final = 0.0766965 2.6722e-05 Force max component initial, final = 0.0649202 1.75157e-05 Final line search alpha, max atom move = 1 1.75157e-05 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.098474 | 0.098474 | 0.098474 | 0.0 | 85.47 Neigh | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 2.50 Comm | 0.0036497 | 0.0036497 | 0.0036497 | 0.0 | 3.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.11 Other | | 0.01007 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34382 -389.33928 -389.33928 2.2625264 -35.779641 -8.7847374 51.351958 -389.33928 0 34400 -389.33929 -389.33929 -12.026285 -14.039694 -11.862518 -10.176643 -389.33929 0 34500 -389.3393 -389.3393 0.3256654 0.47026185 0.22863956 0.2780948 -389.3393 0 34600 -389.3393 -389.3393 0.44436836 0.35082338 0.57791908 0.40436264 -389.3393 0 34700 -389.3393 -389.3393 0.12884075 0.1222802 0.091544466 0.17269759 -389.3393 0 34800 -389.3393 -389.3393 0.0027838842 -0.0085287484 0.0077906554 0.0090897455 -389.3393 0 34900 -389.3393 -389.3393 8.5525795e-08 6.1244127e-08 -2.653086e-07 4.6064186e-07 -389.3393 0 34960 -389.3393 -389.3393 5.803629e-08 9.0624877e-08 -1.9177414e-08 1.0266141e-07 -389.3393 0 Loop time of 0.420523 on 1 procs for 578 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.339279945 -389.33929609 -389.33929609 Force two-norm initial, final = 0.076469 1.75689e-10 Force max component initial, final = 0.0618772 1.23693e-10 Final line search alpha, max atom move = 1 1.23693e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36456 | 0.36456 | 0.36456 | 0.0 | 86.69 Neigh | 0.0042381 | 0.0042381 | 0.0042381 | 0.0 | 1.01 Comm | 0.013151 | 0.013151 | 0.013151 | 0.0 | 3.13 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.03 Modify | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.11 Other | | 0.03798 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 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 : 34960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34960 -389.33792 -389.33792 0.28602079 -38.313321 -9.6762986 48.847682 -389.33792 0 35000 -389.33793 -389.33793 -4.7358205 0.120719 -9.0623566 -5.265824 -389.33793 0 35100 -389.33794 -389.33794 -0.10631244 -0.25417993 -0.068867053 0.0041096683 -389.33794 0 35200 -389.33794 -389.33794 -0.04719121 -0.042374635 -0.13923272 0.040033726 -389.33794 0 35300 -389.33794 -389.33794 -0.06947174 -0.1153013 -0.066121037 -0.026992882 -389.33794 0 35400 -389.33794 -389.33794 -3.1070255e-05 0.00018061825 0.00011188833 -0.00038571734 -389.33794 0 35500 -389.33794 -389.33794 -3.0156265e-08 5.3693752e-08 -1.3916545e-07 -4.997094e-09 -389.33794 0 35600 -389.33794 -389.33794 -6.2735946e-08 -7.5277986e-08 -5.2162615e-08 -6.0767237e-08 -389.33794 0 35666 -389.33794 -389.33794 3.8394254e-10 1.0964478e-09 1.9823175e-10 -1.4285194e-10 -389.33794 0 Loop time of 0.518164 on 1 procs for 706 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.337920671 -389.337935804 -389.337935804 Force two-norm initial, final = 0.0760261 2.25343e-12 Force max component initial, final = 0.05886 1.32128e-12 Final line search alpha, max atom move = 1 1.32128e-12 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44961 | 0.44961 | 0.44961 | 0.0 | 86.77 Neigh | 0.004328 | 0.004328 | 0.004328 | 0.0 | 0.84 Comm | 0.016091 | 0.016091 | 0.016091 | 0.0 | 3.11 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.12 Other | | 0.0474 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35666 -389.33667 -389.33667 -1.3472533 -39.897462 -10.517014 46.372715 -389.33667 0 35700 -389.33668 -389.33668 -1.5201006 -2.8221122 1.3664752 -3.1046647 -389.33668 0 35800 -389.33668 -389.33668 0.23949451 0.35455886 0.0028445074 0.36108015 -389.33668 0 35900 -389.33668 -389.33668 0.051174485 0.14287776 0.10522078 -0.09457509 -389.33668 0 36000 -389.33668 -389.33668 0.23610757 0.19539131 0.32976982 0.18316158 -389.33668 0 36100 -389.33668 -389.33668 -0.010199145 -0.039516884 0.026998819 -0.018079369 -389.33668 0 36200 -389.33668 -389.33668 7.2175257e-06 -0.00018000151 0.00015390018 4.7753904e-05 -389.33668 0 36300 -389.33668 -389.33668 7.6163689e-06 0.00019710535 -2.6256751e-05 -0.00014799949 -389.33668 0 36400 -389.33668 -389.33668 -1.0283924e-06 -3.4322214e-06 1.1053251e-06 -7.5828103e-07 -389.33668 0 36475 -389.33668 -389.33668 2.8507893e-09 2.0586723e-08 1.0714303e-09 -1.3105785e-08 -389.33668 0 Loop time of 0.596656 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 = -389.336669222 -389.336683355 -389.336683355 Force two-norm initial, final = 0.0751167 3.09628e-11 Force max component initial, final = 0.055878 2.48081e-11 Final line search alpha, max atom move = 1 2.48081e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51702 | 0.51702 | 0.51702 | 0.0 | 86.65 Neigh | 0.0049148 | 0.0049148 | 0.0049148 | 0.0 | 0.82 Comm | 0.018774 | 0.018774 | 0.018774 | 0.0 | 3.15 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.02 Modify | 0.00077033 | 0.00077033 | 0.00077033 | 0.0 | 0.13 Other | | 0.05504 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36475 -389.33553 -389.33553 -2.5980068 -40.461648 -11.294602 43.962229 -389.33553 0 36500 -389.33554 -389.33554 1.2174211 1.9475662 3.9719427 -2.2672457 -389.33554 0 36600 -389.33555 -389.33555 -0.58217323 -0.24309109 0.28845898 -1.7918876 -389.33555 0 36700 -389.33555 -389.33555 -0.023272535 -0.1349138 0.41334336 -0.34824717 -389.33555 0 36800 -389.33555 -389.33555 0.2168834 0.30137985 0.27323243 0.076037926 -389.33555 0 36900 -389.33555 -389.33555 0.0047842675 0.050890065 -0.036220122 -0.0003171405 -389.33555 0 37000 -389.33555 -389.33555 0.00072138782 -0.00038768381 0.0019271242 0.00062472312 -389.33555 0 37100 -389.33555 -389.33555 4.6915108e-05 5.8735949e-05 3.2728567e-05 4.9280807e-05 -389.33555 0 37200 -389.33555 -389.33555 -3.7239518e-08 -7.0756309e-08 2.3632904e-08 -6.4595148e-08 -389.33555 0 37285 -389.33555 -389.33555 4.2902993e-09 1.052491e-08 2.5653613e-09 -2.1937355e-10 -389.33555 0 Loop time of 0.576996 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.335532866 -389.335546013 -389.335546013 Force two-norm initial, final = 0.0735981 1.69475e-11 Force max component initial, final = 0.0529735 1.26831e-11 Final line search alpha, max atom move = 1 1.26831e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49971 | 0.49971 | 0.49971 | 0.0 | 86.60 Neigh | 0.0064669 | 0.0064669 | 0.0064669 | 0.0 | 1.12 Comm | 0.018142 | 0.018142 | 0.018142 | 0.0 | 3.14 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05185 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37285 -389.33452 -389.33452 -3.4467005 -39.965374 -12.011936 41.637209 -389.33452 0 37300 -389.33453 -389.33453 -1.779855 -4.0262101 2.6274719 -3.9408267 -389.33453 0 37400 -389.33453 -389.33453 -2.3453162 -2.690269 -2.094865 -2.2508146 -389.33453 0 37500 -389.33453 -389.33453 -1.0086191 -0.92141853 -0.97321172 -1.1312269 -389.33453 0 37600 -389.33454 -389.33454 -0.8243237 -0.73198797 -0.79375122 -0.94723189 -389.33454 0 37700 -389.33454 -389.33454 0.00018491587 -0.00045730176 8.7860947e-06 0.0010032633 -389.33454 0 37800 -389.33454 -389.33454 -1.1514571e-06 2.891476e-06 2.9761871e-06 -9.3220345e-06 -389.33454 0 37900 -389.33454 -389.33454 3.4042927e-09 3.4571295e-09 -2.4387897e-09 9.1945383e-09 -389.33454 0 37959 -389.33454 -389.33454 -2.4642747e-09 1.5006444e-09 -3.6387726e-09 -5.2546961e-09 -389.33454 0 Loop time of 0.491374 on 1 procs for 674 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33452315 -389.334535306 -389.334535306 Force two-norm initial, final = 0.0713686 1.19394e-11 Force max component initial, final = 0.050172 6.33132e-12 Final line search alpha, max atom move = 1 6.33132e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42676 | 0.42676 | 0.42676 | 0.0 | 86.85 Neigh | 0.0032461 | 0.0032461 | 0.0032461 | 0.0 | 0.66 Comm | 0.015398 | 0.015398 | 0.015398 | 0.0 | 3.13 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.11 Other | | 0.0453 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37959 -389.33366 -389.33366 -3.8872361 -38.410586 -12.667303 39.416181 -389.33366 0 38000 -389.33366 -389.33366 -5.3063509 -7.8045412 -5.7371956 -2.3773159 -389.33366 0 38100 -389.33367 -389.33367 0.181221 -0.0016425594 0.26867971 0.27662585 -389.33367 0 38200 -389.33367 -389.33367 0.00017859973 0.00047916031 6.0679499e-05 -4.0406103e-06 -389.33367 0 38300 -389.33367 -389.33367 2.3269696e-06 2.8497172e-05 -1.2591023e-05 -8.9252399e-06 -389.33367 0 38400 -389.33367 -389.33367 -1.3258613e-08 -1.2551477e-07 3.0007045e-08 5.5731887e-08 -389.33367 0 38462 -389.33367 -389.33367 1.2473125e-08 2.0373987e-09 1.6458327e-08 1.8923651e-08 -389.33367 0 Loop time of 0.371515 on 1 procs for 503 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333655855 -389.333667024 -389.333667024 Force two-norm initial, final = 0.0683928 4.23884e-11 Force max component initial, final = 0.0474957 2.28009e-11 Final line search alpha, max atom move = 1 2.28009e-11 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32137 | 0.32137 | 0.32137 | 0.0 | 86.50 Neigh | 0.0036333 | 0.0036333 | 0.0036333 | 0.0 | 0.98 Comm | 0.011725 | 0.011725 | 0.011725 | 0.0 | 3.16 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.03 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.11 Other | | 0.03428 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38462 -389.33295 -389.33295 -4.7832884 -37.312955 -13.216935 36.180024 -389.33295 0 38500 -389.33296 -389.33296 0.058625794 0.042677288 -0.037613578 0.17081367 -389.33296 0 38600 -389.33296 -389.33296 -0.022881246 -0.020949027 -0.019551636 -0.028143074 -389.33296 0 38700 -389.33296 -389.33296 -0.00032057474 -5.8313198e-05 -0.00016701104 -0.00073639998 -389.33296 0 38800 -389.33296 -389.33296 -2.5429054e-05 2.3440899e-05 3.3307863e-05 -0.00013303592 -389.33296 0 38900 -389.33296 -389.33296 -4.1727255e-09 -9.8518297e-10 7.7797565e-09 -1.931275e-08 -389.33296 0 39000 -389.33296 -389.33296 -1.5841935e-08 -2.2971214e-08 -1.1574677e-08 -1.2979914e-08 -389.33296 0 39026 -389.33296 -389.33296 -2.4399084e-09 -2.5286162e-09 -2.2770971e-09 -2.5140119e-09 -389.33296 0 Loop time of 0.399814 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 = -389.332947674 -389.332957637 -389.332957637 Force two-norm initial, final = 0.0649911 5.28115e-12 Force max component initial, final = 0.0449613 3.04709e-12 Final line search alpha, max atom move = 1 3.04709e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3468 | 0.3468 | 0.3468 | 0.0 | 86.74 Neigh | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 0.92 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 3.16 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.03 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.12 Other | | 0.03613 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39026 -389.3324 -389.3324 -6.2591663 -37.22642 -13.172373 31.621294 -389.3324 0 39100 -389.33241 -389.33241 0.019526112 -0.063446236 -0.00041318504 0.12243776 -389.33241 0 39200 -389.33241 -389.33241 0.00048545103 0.00071519095 0.00011861732 0.00062254482 -389.33241 0 39267 -389.33241 -389.33241 -9.4459008e-05 -0.00010966519 -0.00010564496 -6.8066882e-05 -389.33241 0 Loop time of 0.174177 on 1 procs for 241 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 = -389.332402032 -389.332410769 -389.332410769 Force two-norm initial, final = 0.0614011 3.05766e-07 Force max component initial, final = 0.0448569 1.3215e-07 Final line search alpha, max atom move = 1 1.3215e-07 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14964 | 0.14964 | 0.14964 | 0.0 | 85.91 Neigh | 0.0032022 | 0.0032022 | 0.0032022 | 0.0 | 1.84 Comm | 0.0055029 | 0.0055029 | 0.0055029 | 0.0 | 3.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.02 Modify | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.11 Other | | 0.0156 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39267 -389.33202 -389.33202 -7.4015995 -36.40285 -12.976742 27.174793 -389.33202 0 39300 -389.33203 -389.33203 -0.040893685 0.056070262 -0.028194208 -0.15055711 -389.33203 0 39400 -389.33203 -389.33203 -0.022066141 -0.027608306 -0.015792851 -0.022797266 -389.33203 0 39500 -389.33203 -389.33203 0.00040528764 0.00023459361 0.00095075188 3.0517425e-05 -389.33203 0 39600 -389.33203 -389.33203 -5.9214387e-05 -0.00044632064 0.00044357364 -0.00017489616 -389.33203 0 39700 -389.33203 -389.33203 1.5508013e-08 -5.3123996e-08 4.2266047e-08 5.7381988e-08 -389.33203 0 39800 -389.33203 -389.33203 4.1438508e-09 4.2606429e-09 5.3653606e-09 2.8055488e-09 -389.33203 0 39825 -389.33203 -389.33203 2.206997e-10 6.316908e-10 1.4269015e-09 -1.3964932e-09 -389.33203 0 Loop time of 0.426223 on 1 procs for 558 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332022263 -389.332030102 -389.332030102 Force two-norm initial, final = 0.0574621 3.73036e-12 Force max component initial, final = 0.0438643 1.71938e-12 Final line search alpha, max atom move = 1 1.71938e-12 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36949 | 0.36949 | 0.36949 | 0.0 | 86.69 Neigh | 0.0028582 | 0.0028582 | 0.0028582 | 0.0 | 0.67 Comm | 0.013456 | 0.013456 | 0.013456 | 0.0 | 3.16 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.11 Other | | 0.03982 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39825 -389.33182 -389.33182 -8.3892722 -35.114089 -12.784113 22.730385 -389.33182 0 39900 -389.33182 -389.33182 -0.94278863 0.50775672 -2.0576536 -1.278469 -389.33182 0 40000 -389.33182 -389.33182 -0.42176264 -0.33417975 -0.060740559 -0.87036761 -389.33182 0 40100 -389.33182 -389.33182 -0.014205525 0.0082014359 -0.027483388 -0.023334623 -389.33182 0 40164 -389.33182 -389.33182 -0.011321547 0.0064739116 -0.024589467 -0.015849085 -389.33182 0 Loop time of 0.272413 on 1 procs for 339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331815317 -389.331822595 -389.331822595 Force two-norm initial, final = 0.0533543 4.86709e-05 Force max component initial, final = 0.0423111 2.96293e-05 Final line search alpha, max atom move = 1 2.96293e-05 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23368 | 0.23368 | 0.23368 | 0.0 | 85.78 Neigh | 0.0042117 | 0.0042117 | 0.0042117 | 0.0 | 1.55 Comm | 0.0086007 | 0.0086007 | 0.0086007 | 0.0 | 3.16 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.11 Other | | 0.02555 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40164 -389.33179 -389.33179 -9.2990498 -33.529567 -12.629209 18.261626 -389.33179 0 40200 -389.3318 -389.3318 0.82149786 0.73366572 1.0856633 0.64516462 -389.3318 0 40300 -389.3318 -389.3318 0.016139286 0.0022404397 0.013016127 0.03316129 -389.3318 0 40400 -389.3318 -389.3318 -0.013494517 -0.016128429 -0.012402082 -0.01195304 -389.3318 0 40500 -389.3318 -389.3318 0.0012400505 0.0026197662 0.0018639981 -0.00076361285 -389.3318 0 40600 -389.3318 -389.3318 -8.3236449e-05 -8.213413e-05 -8.5856157e-05 -8.1719061e-05 -389.3318 0 40700 -389.3318 -389.3318 -5.346679e-08 -2.876375e-08 -8.3011524e-08 -4.8625097e-08 -389.3318 0 40800 -389.3318 -389.3318 -7.2502433e-09 -7.8230021e-09 -7.0925887e-09 -6.835139e-09 -389.3318 0 40815 -389.3318 -389.3318 1.7090501e-09 2.6740874e-09 1.3924606e-10 2.313817e-09 -389.3318 0 Loop time of 0.503176 on 1 procs for 651 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 = -389.331790538 -389.331797607 -389.331797607 Force two-norm initial, final = 0.0492541 5.4332e-12 Force max component initial, final = 0.0404014 3.22225e-12 Final line search alpha, max atom move = 1 3.22225e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43747 | 0.43747 | 0.43747 | 0.0 | 86.94 Neigh | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.44 Comm | 0.01573 | 0.01573 | 0.01573 | 0.0 | 3.13 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.03 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.12 Other | | 0.04705 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40815 -389.33196 -389.33196 -10.167188 -31.835628 -12.452352 13.786415 -389.33196 0 40900 -389.33197 -389.33197 0.025284851 0.016334697 0.043637774 0.015882081 -389.33197 0 41000 -389.33197 -389.33197 0.00028287821 0.00033422615 0.00020906952 0.00030533895 -389.33197 0 41100 -389.33197 -389.33197 1.0508364e-08 -1.2325599e-07 3.9915832e-08 1.1486525e-07 -389.33197 0 41200 -389.33197 -389.33197 1.2038518e-08 3.4313915e-08 3.8423723e-08 -3.6622084e-08 -389.33197 0 41300 -389.33197 -389.33197 -4.2038463e-09 -2.1500328e-09 -2.9153071e-09 -7.5461992e-09 -389.33197 0 41307 -389.33197 -389.33197 2.7571626e-09 3.5933476e-09 2.9940876e-09 1.6840526e-09 -389.33197 0 Loop time of 0.386335 on 1 procs for 492 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331958977 -389.331966232 -389.331966232 Force two-norm initial, final = 0.0453931 7.36603e-12 Force max component initial, final = 0.0383599 4.32988e-12 Final line search alpha, max atom move = 1 4.32988e-12 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33322 | 0.33322 | 0.33322 | 0.0 | 86.25 Neigh | 0.0041385 | 0.0041385 | 0.0041385 | 0.0 | 1.07 Comm | 0.012241 | 0.012241 | 0.012241 | 0.0 | 3.17 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.03 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.12 Other | | 0.03616 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41307 -389.33233 -389.33233 -11.07417 -30.15281 -12.336826 9.2671274 -389.33233 0 41400 -389.33234 -389.33234 0.00027582197 -0.00051633851 7.322733e-06 0.0013364817 -389.33234 0 41500 -389.33234 -389.33234 -2.2003681e-05 -2.4016122e-05 -2.7434198e-05 -1.4560724e-05 -389.33234 0 41600 -389.33234 -389.33234 -2.4151098e-06 3.2355556e-06 -5.1018426e-06 -5.3790423e-06 -389.33234 0 41700 -389.33234 -389.33234 -3.7403325e-09 1.7333739e-08 -4.6191097e-10 -2.8092826e-08 -389.33234 0 41755 -389.33234 -389.33234 -3.2839971e-08 -4.0314793e-08 -4.3765074e-08 -1.4440045e-08 -389.33234 0 Loop time of 0.352173 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.332332822 -389.332340696 -389.332340696 Force two-norm initial, final = 0.0420109 7.4108e-11 Force max component initial, final = 0.0363316 5.27324e-11 Final line search alpha, max atom move = 1 5.27324e-11 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30357 | 0.30357 | 0.30357 | 0.0 | 86.20 Neigh | 0.0031455 | 0.0031455 | 0.0031455 | 0.0 | 0.89 Comm | 0.011141 | 0.011141 | 0.011141 | 0.0 | 3.16 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.12 Other | | 0.03384 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41755 -389.33292 -389.33292 -11.292659 -27.667433 -12.269122 6.058579 -389.33292 0 41800 -389.33293 -389.33293 0.10759883 0.10913415 0.10731497 0.10634737 -389.33293 0 41844 -389.33293 -389.33293 0.00027696733 -0.0076472945 0.00026038343 0.0082178131 -389.33293 0 Loop time of 0.0675151 on 1 procs for 89 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 = -389.332920952 -389.332929064 -389.332929064 Force two-norm initial, final = 0.0385493 1.36099e-05 Force max component initial, final = 0.0333364 9.90125e-06 Final line search alpha, max atom move = 1 9.90125e-06 Iterations, force evaluations = 89 178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.05556 | 0.05556 | 0.05556 | 0.0 | 82.29 Neigh | 0.0038342 | 0.0038342 | 0.0038342 | 0.0 | 5.68 Comm | 0.0022664 | 0.0022664 | 0.0022664 | 0.0 | 3.36 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.02 Modify | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.13 Other | | 0.005754 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41844 -389.33372 -389.33372 -11.200011 -24.958731 -12.244212 3.6029104 -389.33372 0 41900 -389.33373 -389.33373 -0.15622702 -0.3661711 0.024509842 -0.1270198 -389.33373 0 42000 -389.33373 -389.33373 -0.0036866496 -0.0035531034 -0.0029445637 -0.0045622817 -389.33373 0 42100 -389.33373 -389.33373 -9.4380402e-05 -0.00010535742 0.00012832168 -0.00030610546 -389.33373 0 42200 -389.33373 -389.33373 -3.2438373e-05 -3.2644223e-05 -3.2998463e-05 -3.1672434e-05 -389.33373 0 42300 -389.33373 -389.33373 5.6833243e-07 6.4662997e-07 4.1889118e-07 6.3947613e-07 -389.33373 0 42400 -389.33373 -389.33373 9.5223902e-10 -2.3831334e-09 1.9108692e-09 3.3289812e-09 -389.33373 0 42452 -389.33373 -389.33373 4.0414869e-09 5.0139369e-09 7.4323471e-09 -3.2182331e-10 -389.33373 0 Loop time of 0.471561 on 1 procs for 608 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.333720133 -389.33372822 -389.33372822 Force two-norm initial, final = 0.0352533 1.12571e-11 Force max component initial, final = 0.0300721 8.95486e-12 Final line search alpha, max atom move = 1 8.95486e-12 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40804 | 0.40804 | 0.40804 | 0.0 | 86.53 Neigh | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.71 Comm | 0.014986 | 0.014986 | 0.014986 | 0.0 | 3.18 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.12 Other | | 0.04453 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42452 -389.33472 -389.33472 -11.269344 -22.648138 -12.280199 1.1203044 -389.33472 0 42500 -389.33473 -389.33473 0.022076866 0.027763488 0.049174264 -0.010707153 -389.33473 0 42600 -389.33473 -389.33473 0.010178872 0.0042091461 0.0097210602 0.01660641 -389.33473 0 42700 -389.33473 -389.33473 9.9839956e-05 0.00010968019 -0.00028899336 0.00047883304 -389.33473 0 42800 -389.33473 -389.33473 -1.6664052e-07 -1.9574944e-05 -2.0254363e-05 3.9329386e-05 -389.33473 0 42900 -389.33473 -389.33473 -6.9547139e-09 -1.3278258e-07 1.9629592e-08 9.2288848e-08 -389.33473 0 42982 -389.33473 -389.33473 -2.1633506e-09 -1.0538711e-09 7.4804618e-10 -6.184227e-09 -389.33473 0 Loop time of 0.442779 on 1 procs for 530 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 = -389.334724421 -389.334732623 -389.334732623 Force two-norm initial, final = 0.032662 8.74602e-12 Force max component initial, final = 0.0272876 7.45085e-12 Final line search alpha, max atom move = 1 7.45085e-12 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37916 | 0.37916 | 0.37916 | 0.0 | 85.63 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 0.91 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 4.06 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.11 Other | | 0.04101 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42982 -389.33593 -389.33593 -11.472579 -20.780325 -12.332762 -1.3046505 -389.33593 0 43000 -389.33594 -389.33594 0.29568908 -4.0245945 3.6557633 1.2558984 -389.33594 0 43100 -389.33594 -389.33594 -0.0071075656 0.0059452496 -0.00010593702 -0.027162009 -389.33594 0 43199 -389.33594 -389.33594 0.033360139 0.081970315 0.023549122 -0.0054390209 -389.33594 0 Loop time of 0.245684 on 1 procs for 217 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 = -389.335927054 -389.335935485 -389.335935485 Force two-norm initial, final = 0.0308429 0.000106654 Force max component initial, final = 0.0250367 9.87603e-05 Final line search alpha, max atom move = 1 9.87603e-05 Iterations, force evaluations = 217 434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21119 | 0.21119 | 0.21119 | 0.0 | 85.96 Neigh | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.90 Comm | 0.0054171 | 0.0054171 | 0.0054171 | 0.0 | 2.20 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.08 Other | | 0.02663 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43199 -389.33732 -389.33732 -11.65991 -19.212761 -12.216799 -3.5501716 -389.33732 0 43200 -389.33732 -389.33732 4.100739 -0.7611922 3.9880215 9.0753876 -389.33732 0 43300 -389.33733 -389.33733 0.02219399 0.021538021 0.022990392 0.022053559 -389.33733 0 43400 -389.33733 -389.33733 -0.00091845097 -0.00089434716 -0.00086781752 -0.00099318821 -389.33733 0 43500 -389.33733 -389.33733 1.7900863e-06 7.428055e-06 9.2853966e-06 -1.1343193e-05 -389.33733 0 43600 -389.33733 -389.33733 6.6678649e-08 -2.7117087e-08 1.4171184e-08 2.1298185e-07 -389.33733 0 43645 -389.33733 -389.33733 7.2377721e-09 8.7103732e-09 -9.3096656e-11 1.309604e-08 -389.33733 0 Loop time of 0.493632 on 1 procs for 446 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 = -389.337319238 -389.337327944 -389.337327944 Force two-norm initial, final = 0.0295161 3.0927e-11 Force max component initial, final = 0.0231475 1.57778e-11 Final line search alpha, max atom move = 1 1.57778e-11 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43709 | 0.43709 | 0.43709 | 0.0 | 88.55 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.29 Comm | 0.010797 | 0.010797 | 0.010797 | 0.0 | 2.19 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.09 Other | | 0.0438 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43645 -389.33889 -389.33889 -12.044241 -18.285308 -12.143397 -5.7040169 -389.33889 0 43700 -389.3389 -389.3389 0.84599406 1.1685038 0.66692994 0.70254839 -389.3389 0 43800 -389.3389 -389.3389 0.014652672 0.043895884 -0.046945406 0.047007538 -389.3389 0 43900 -389.3389 -389.3389 0.00049668405 -0.00044392513 0.0023053774 -0.0003714001 -389.3389 0 43984 -389.3389 -389.3389 3.247327e-05 3.5288753e-05 1.0163222e-05 5.1967834e-05 -389.3389 0 Loop time of 0.248053 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33888986 -389.338898879 -389.338898879 Force two-norm initial, final = 0.0290958 3.81091e-07 Force max component initial, final = 0.0220296 8.63769e-08 Final line search alpha, max atom move = 1 8.63769e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21681 | 0.21681 | 0.21681 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077839 | 0.0077839 | 0.0077839 | 0.0 | 3.14 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.02 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.12 Other | | 0.02311 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 43984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43984 -389.34063 -389.34063 -12.509312 -17.73997 -12.042536 -7.7454312 -389.34063 0 44000 -389.34063 -389.34063 -0.28092841 -0.47535683 -0.0073508122 -0.36007759 -389.34063 0 44100 -389.34064 -389.34064 -0.026742536 0.16464321 -0.11956826 -0.12530256 -389.34064 0 44200 -389.34064 -389.34064 0.00028334816 0.00021793278 0.00030518119 0.00032693052 -389.34064 0 44300 -389.34064 -389.34064 -5.8317654e-05 -3.5546602e-05 -6.6445835e-05 -7.2960525e-05 -389.34064 0 44400 -389.34064 -389.34064 -1.2440006e-08 -1.6805316e-07 2.6051292e-09 1.2812801e-07 -389.34064 0 44500 -389.34064 -389.34064 -5.4889341e-11 9.1125076e-09 -1.3806097e-09 -7.8965659e-09 -389.34064 0 44541 -389.34064 -389.34064 -4.3556128e-09 -5.5391782e-09 -2.4606737e-09 -5.0669865e-09 -389.34064 0 Loop time of 0.422904 on 1 procs for 557 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.340626024 -389.340635437 -389.340635437 Force two-norm initial, final = 0.0292249 1.03285e-11 Force max component initial, final = 0.0213721 6.67325e-12 Final line search alpha, max atom move = 1 6.67325e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36758 | 0.36758 | 0.36758 | 0.0 | 86.92 Neigh | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.34 Comm | 0.013281 | 0.013281 | 0.013281 | 0.0 | 3.14 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.03 Modify | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.12 Other | | 0.03998 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44541 -389.34251 -389.34251 -13.143581 -17.706717 -11.994939 -9.7290879 -389.34251 0 44600 -389.34252 -389.34252 -0.0021687511 0.040558503 -0.025644492 -0.021420265 -389.34252 0 44700 -389.34252 -389.34252 0.0050717148 0.004834824 0.0053757346 0.0050045859 -389.34252 0 44800 -389.34252 -389.34252 -8.4424973e-05 -0.00043383767 -7.5370099e-05 0.00025593285 -389.34252 0 44900 -389.34252 -389.34252 1.2662144e-07 1.6815554e-07 -4.6182055e-08 2.5789084e-07 -389.34252 0 45000 -389.34252 -389.34252 3.6236399e-08 5.8072026e-08 2.0509773e-09 4.8586194e-08 -389.34252 0 45031 -389.34252 -389.34252 -2.5574867e-08 -2.7123506e-08 -2.0171549e-08 -2.9429547e-08 -389.34252 0 Loop time of 0.392258 on 1 procs for 490 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.342513237 -389.342523133 -389.342523133 Force two-norm initial, final = 0.0300177 5.44444e-11 Force max component initial, final = 0.0213315 3.54537e-11 Final line search alpha, max atom move = 1 3.54537e-11 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34109 | 0.34109 | 0.34109 | 0.0 | 86.96 Neigh | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.18 Comm | 0.012205 | 0.012205 | 0.012205 | 0.0 | 3.11 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.0377 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45031 -389.34454 -389.34454 -13.940062 -18.162822 -12.003955 -11.653409 -389.34454 0 45100 -389.34455 -389.34455 0.49375561 0.37028156 0.69042451 0.42056076 -389.34455 0 45200 -389.34455 -389.34455 0.1523065 0.13353393 0.063705434 0.25968013 -389.34455 0 45300 -389.34455 -389.34455 0.14159858 0.076388213 0.17847161 0.16993592 -389.34455 0 45400 -389.34455 -389.34455 0.016951403 0.14146927 -0.0034468083 -0.087168248 -389.34455 0 45500 -389.34455 -389.34455 0.00028348714 0.00024590247 0.00017877774 0.0004257812 -389.34455 0 45600 -389.34455 -389.34455 8.1031288e-08 -4.0112588e-08 2.0359205e-07 7.9614396e-08 -389.34455 0 45700 -389.34455 -389.34455 2.1835062e-08 2.9353981e-08 3.1458433e-08 4.6927736e-09 -389.34455 0 45764 -389.34455 -389.34455 2.1671301e-09 1.7497398e-09 2.4877672e-09 2.2638833e-09 -389.34455 0 Loop time of 0.540667 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.344535492 -389.344545935 -389.344545935 Force two-norm initial, final = 0.031387 5.21186e-12 Force max component initial, final = 0.0218804 2.99687e-12 Final line search alpha, max atom move = 1 2.99687e-12 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47199 | 0.47199 | 0.47199 | 0.0 | 87.30 Neigh | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.13 Comm | 0.016962 | 0.016962 | 0.016962 | 0.0 | 3.14 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.12 Other | | 0.05024 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45764 -389.34668 -389.34668 -14.829355 -19.025036 -12.014813 -13.448215 -389.34668 0 45800 -389.34669 -389.34669 -0.53053988 -0.53786732 -1.2425044 0.18875206 -389.34669 0 45900 -389.34669 -389.34669 -0.018453604 -0.020109466 -0.0042033282 -0.031048018 -389.34669 0 46000 -389.34669 -389.34669 -0.0026796632 -0.0042983826 -0.0025141583 -0.0012264487 -389.34669 0 46100 -389.34669 -389.34669 -1.1559237e-05 -1.3826103e-05 -1.1556998e-05 -9.2946108e-06 -389.34669 0 46200 -389.34669 -389.34669 -9.278886e-08 -1.3135357e-07 -1.4868717e-08 -1.3214429e-07 -389.34669 0 46261 -389.34669 -389.34669 -1.5042913e-08 -1.4419494e-08 -1.4979822e-08 -1.5729424e-08 -389.34669 0 Loop time of 0.38029 on 1 procs for 497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.34667529 -389.346686299 -389.346686299 Force two-norm initial, final = 0.0331334 3.2915e-11 Force max component initial, final = 0.0229184 1.89482e-11 Final line search alpha, max atom move = 1 1.89482e-11 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32892 | 0.32892 | 0.32892 | 0.0 | 86.49 Neigh | 0.0025218 | 0.0025218 | 0.0025218 | 0.0 | 0.66 Comm | 0.012048 | 0.012048 | 0.012048 | 0.0 | 3.17 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.13 Other | | 0.03621 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46261 -389.34891 -389.34891 -15.46743 -19.558907 -11.953664 -14.889719 -389.34891 0 46300 -389.34892 -389.34892 -0.76449397 0.50164448 -1.1149696 -1.6801568 -389.34892 0 46400 -389.34892 -389.34892 0.044155228 0.22965907 -1.0994389 1.0022455 -389.34892 0 46500 -389.34892 -389.34892 0.22163364 0.3531227 -0.14867517 0.4604534 -389.34892 0 46600 -389.34892 -389.34892 0.030088904 0.071863567 -0.14401575 0.1624189 -389.34892 0 46662 -389.34892 -389.34892 0.00020111767 -0.00056619934 -7.67176e-05 0.0012462699 -389.34892 0 Loop time of 0.384702 on 1 procs for 401 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 = -389.348912955 -389.348924281 -389.348924281 Force two-norm initial, final = 0.0344055 6.89007e-06 Force max component initial, final = 0.0235609 1.50125e-06 Final line search alpha, max atom move = 1 1.50125e-06 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34361 | 0.34361 | 0.34361 | 0.0 | 89.32 Neigh | 0.0028629 | 0.0028629 | 0.0028629 | 0.0 | 0.74 Comm | 0.0095332 | 0.0095332 | 0.0095332 | 0.0 | 2.48 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.09 Other | | 0.02826 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46662 -389.35122 -389.35122 -15.133492 -18.266749 -11.638551 -15.495175 -389.35122 0 46700 -389.35123 -389.35123 -0.83493092 -0.86029273 -1.0875174 -0.55698265 -389.35123 0 46800 -389.35123 -389.35123 0.079368705 0.16621582 -0.14212523 0.21401552 -389.35123 0 46900 -389.35123 -389.35123 0.019996456 0.029189239 0.019536465 0.011263665 -389.35123 0 46943 -389.35123 -389.35123 0.0031318965 0.0058949694 0.0029553892 0.00054533094 -389.35123 0 Loop time of 0.312375 on 1 procs for 281 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 = -389.351218369 -389.351229285 -389.351229285 Force two-norm initial, final = 0.0335095 1.01403e-05 Force max component initial, final = 0.0220036 7.1008e-06 Final line search alpha, max atom move = 1 7.1008e-06 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26974 | 0.26974 | 0.26974 | 0.0 | 86.35 Neigh | 0.0039957 | 0.0039957 | 0.0039957 | 0.0 | 1.28 Comm | 0.0073309 | 0.0073309 | 0.0073309 | 0.0 | 2.35 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.08 Other | | 0.03101 | | | 9.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46943 -389.35355 -389.35355 -14.848123 -17.245676 -11.333596 -15.965097 -389.35355 0 47000 -389.35356 -389.35356 2.9283763 2.2206589 3.0824763 3.4819938 -389.35356 0 47100 -389.35356 -389.35356 -0.54336924 -0.73971786 -0.59768898 -0.29270086 -389.35356 0 47200 -389.35356 -389.35356 -0.055642239 -0.090621716 -0.068888096 -0.0074169056 -389.35356 0 47300 -389.35356 -389.35356 0.015846967 -0.04501558 0.064322406 0.028234075 -389.35356 0 47342 -389.35356 -389.35356 -0.00064076762 -0.0010610295 -0.00048213705 -0.0003791363 -389.35356 0 Loop time of 0.28773 on 1 procs for 399 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.353554117 -389.353564593 -389.353564593 Force two-norm initial, final = 0.0327972 7.17453e-06 Force max component initial, final = 0.020773 1.72929e-06 Final line search alpha, max atom move = 1 1.72929e-06 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2495 | 0.2495 | 0.2495 | 0.0 | 86.71 Neigh | 0.0028946 | 0.0028946 | 0.0028946 | 0.0 | 1.01 Comm | 0.0090666 | 0.0090666 | 0.0090666 | 0.0 | 3.15 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.11 Other | | 0.02589 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47342 -389.35588 -389.35588 -14.64276 -16.572662 -11.045136 -16.310482 -389.35588 0 47400 -389.35589 -389.35589 -0.14817937 -0.99678479 -0.18125129 0.73349797 -389.35589 0 47500 -389.35589 -389.35589 0.00034222178 0.00056203113 0.0025283908 -0.0020637566 -389.35589 0 47600 -389.35589 -389.35589 0.0057289929 0.005301214 0.0084821261 0.0034036385 -389.35589 0 47677 -389.35589 -389.35589 -4.0215403e-05 -0.00060188981 0.00036714413 0.00011409947 -389.35589 0 Loop time of 0.257656 on 1 procs for 335 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 = -389.35588269 -389.35589269 -389.35589269 Force two-norm initial, final = 0.032303 8.96712e-07 Force max component initial, final = 0.0199617 7.24962e-07 Final line search alpha, max atom move = 1 7.24962e-07 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22275 | 0.22275 | 0.22275 | 0.0 | 86.45 Neigh | 0.0021534 | 0.0021534 | 0.0021534 | 0.0 | 0.84 Comm | 0.0081367 | 0.0081367 | 0.0081367 | 0.0 | 3.16 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.12 Other | | 0.02426 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15457 ave 15457 max 15457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15457 Ave neighs/atom = 133.25 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47677 -389.35817 -389.35817 -14.458775 -16.146794 -10.725345 -16.504185 -389.35817 0 47700 -389.35817 -389.35817 -1.2855358 -0.89396064 -1.5464095 -1.4162373 -389.35817 0 47800 -389.35818 -389.35818 0.0039539179 -0.002139054 0.021120118 -0.0071193105 -389.35818 0 47900 -389.35818 -389.35818 0.021637431 0.03011779 0.016849623 0.01794488 -389.35818 0 48000 -389.35818 -389.35818 0.0078871106 0.0087413661 0.0068409517 0.008079014 -389.35818 0 48100 -389.35818 -389.35818 -1.9756171e-07 2.5791081e-06 1.2137395e-05 -1.5309188e-05 -389.35818 0 48200 -389.35818 -389.35818 -8.2570315e-08 2.7478956e-08 -1.4377782e-07 -1.3141208e-07 -389.35818 0 48257 -389.35818 -389.35818 1.1725043e-09 1.148336e-10 7.0404829e-10 2.6986309e-09 -389.35818 0 Loop time of 0.429733 on 1 procs for 580 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 = -389.358165983 -389.358175471 -389.358175471 Force two-norm initial, final = 0.0318825 8.30362e-12 Force max component initial, final = 0.0198787 3.25038e-12 Final line search alpha, max atom move = 1 3.25038e-12 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37252 | 0.37252 | 0.37252 | 0.0 | 86.69 Neigh | 0.002687 | 0.002687 | 0.002687 | 0.0 | 0.63 Comm | 0.013484 | 0.013484 | 0.013484 | 0.0 | 3.14 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.12 Other | | 0.04044 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48257 -389.36037 -389.36037 -14.247958 -15.843668 -10.377168 -16.523037 -389.36037 0 48300 -389.36037 -389.36037 -0.58220504 -0.59690859 -0.58507877 -0.56462776 -389.36037 0 48400 -389.36037 -389.36037 -0.056856777 -0.076436198 -0.074452586 -0.019681547 -389.36037 0 48500 -389.36037 -389.36037 -0.057668965 -0.16407885 -0.0068638939 -0.0020641495 -389.36037 0 48600 -389.36037 -389.36037 -0.23419219 -0.2387693 -0.24378437 -0.22002288 -389.36037 0 48700 -389.36037 -389.36037 0.00010079009 0.00031893026 -0.00018063747 0.00016407747 -389.36037 0 48800 -389.36037 -389.36037 7.3123819e-07 -4.506263e-07 2.0539053e-06 5.904356e-07 -389.36037 0 48900 -389.36037 -389.36037 -8.8191494e-09 1.6389442e-07 -1.2879714e-07 -6.1554731e-08 -389.36037 0 48912 -389.36037 -389.36037 -2.4962294e-08 -2.3964019e-08 -3.9583414e-08 -1.1339448e-08 -389.36037 0 Loop time of 0.617023 on 1 procs for 655 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 = -389.360365606 -389.360374486 -389.360374486 Force two-norm initial, final = 0.0314084 6.08312e-11 Force max component initial, final = 0.0199008 4.76737e-11 Final line search alpha, max atom move = 1 4.76737e-11 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54665 | 0.54665 | 0.54665 | 0.0 | 88.59 Neigh | 0.0027447 | 0.0027447 | 0.0027447 | 0.0 | 0.44 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 2.68 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.10 Other | | 0.05033 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48912 -389.36244 -389.36244 -13.717573 -15.002582 -9.9488207 -16.201316 -389.36244 0 49000 -389.36245 -389.36245 0.19866376 -0.24616758 0.46449506 0.3776638 -389.36245 0 49100 -389.36245 -389.36245 1.1458281e-06 0.0004819878 -0.0017019311 0.0012233807 -389.36245 0 49200 -389.36245 -389.36245 5.4752581e-06 9.9455421e-06 -1.36514e-05 2.0131633e-05 -389.36245 0 Loop time of 0.215398 on 1 procs for 288 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 = -389.362443967 -389.362452031 -389.362452031 Force two-norm initial, final = 0.0302266 1.03019e-07 Force max component initial, final = 0.0195127 2.42463e-08 Final line search alpha, max atom move = 1 2.42463e-08 Iterations, force evaluations = 288 576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18562 | 0.18562 | 0.18562 | 0.0 | 86.18 Neigh | 0.0025122 | 0.0025122 | 0.0025122 | 0.0 | 1.17 Comm | 0.0068107 | 0.0068107 | 0.0068107 | 0.0 | 3.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.17 Other | | 0.02005 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49200 -389.36436 -389.36436 -13.134504 -14.176663 -9.4981453 -15.728705 -389.36436 0 49300 -389.36437 -389.36437 0.084383225 0.24087037 -0.23308501 0.24536431 -389.36437 0 49400 -389.36437 -389.36437 0.045240328 0.04451781 0.14912095 -0.057917771 -389.36437 0 49500 -389.36437 -389.36437 0.011518971 -0.021521236 0.015384377 0.040693773 -389.36437 0 49600 -389.36437 -389.36437 0.00045776956 -0.012668206 0.014029027 1.2487451e-05 -389.36437 0 49700 -389.36437 -389.36437 3.8348639e-05 9.6705826e-06 6.7085096e-05 3.8290239e-05 -389.36437 0 49800 -389.36437 -389.36437 -9.3256241e-08 -1.053154e-07 -9.0864577e-08 -8.3588747e-08 -389.36437 0 49868 -389.36437 -389.36437 -1.6329235e-09 -4.4745675e-09 3.810594e-09 -4.2347971e-09 -389.36437 0 Loop time of 0.565294 on 1 procs for 668 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 = -389.36436458 -389.364371795 -389.364371795 Force two-norm initial, final = 0.0289261 1.63623e-11 Force max component initial, final = 0.018943 5.38888e-12 Final line search alpha, max atom move = 1 5.38888e-12 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48825 | 0.48825 | 0.48825 | 0.0 | 86.37 Neigh | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.38 Comm | 0.016304 | 0.016304 | 0.016304 | 0.0 | 2.88 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.11 Other | | 0.05787 | | | 10.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49868 -389.36609 -389.36609 -12.050277 -12.519166 -9.0416221 -14.590043 -389.36609 0 49900 -389.3661 -389.3661 0.20300318 -1.2690337 2.7290238 -0.85098054 -389.3661 0 50000 -389.3661 -389.3661 0.090711179 0.077210698 0.14121542 0.053707419 -389.3661 0 50006 -389.3661 -389.3661 0.013956439 0.052230958 0.0012029039 -0.011564545 -389.3661 0 Loop time of 0.106673 on 1 procs for 138 steps with 116 atoms 101.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.366093334 -389.366099339 -389.366099339 Force two-norm initial, final = 0.0264626 6.71704e-05 Force max component initial, final = 0.0175712 6.2902e-05 Final line search alpha, max atom move = 1 6.2902e-05 Iterations, force evaluations = 138 276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091125 | 0.091125 | 0.091125 | 0.0 | 85.42 Neigh | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 2.02 Comm | 0.0034041 | 0.0034041 | 0.0034041 | 0.0 | 3.19 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.04 Modify | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.13 Other | | 0.009813 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50006 -389.36761 -389.36761 -10.205627 -9.5086079 -8.5539747 -12.554297 -389.36761 0 50100 -389.36761 -389.36761 -0.0065147989 0.011029686 -0.031352786 0.00077870325 -389.36761 0 50200 -389.36761 -389.36761 -0.049085812 -0.034222053 -0.080710337 -0.032325046 -389.36761 0 50300 -389.36761 -389.36761 -0.00013862095 -0.00025756466 0.00015348447 -0.00031178266 -389.36761 0 50400 -389.36761 -389.36761 2.3620079e-06 2.9747615e-06 2.850813e-06 1.2604492e-06 -389.36761 0 50500 -389.36761 -389.36761 2.6900991e-07 2.8746929e-07 3.3695394e-07 1.8260649e-07 -389.36761 0 50600 -389.36761 -389.36761 4.8124413e-10 4.8796777e-10 6.5092043e-10 3.0484418e-10 -389.36761 0 50655 -389.36761 -389.36761 1.6542427e-10 -1.4674073e-09 1.1310585e-10 1.8505742e-09 -389.36761 0 Loop time of 0.510569 on 1 procs for 649 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 = -389.367605168 -389.367609521 -389.367609521 Force two-norm initial, final = 0.0223381 3.12826e-12 Force max component initial, final = 0.0151191 2.22864e-12 Final line search alpha, max atom move = 1 2.22864e-12 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4285 | 0.4285 | 0.4285 | 0.0 | 83.93 Neigh | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 0.51 Comm | 0.034547 | 0.034547 | 0.034547 | 0.0 | 6.77 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.11 Other | | 0.04423 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50655 -389.36888 -389.36888 -8.3642451 -6.6751271 -8.0271814 -10.390427 -389.36888 0 50700 -389.36888 -389.36888 -0.0985623 -0.098820724 -0.17841668 -0.018449495 -389.36888 0 50800 -389.36888 -389.36888 -0.0089174917 -0.011369741 0.015375912 -0.030758646 -389.36888 0 50900 -389.36888 -389.36888 0.0097602981 0.010132437 0.014856499 0.0042919574 -389.36888 0 51000 -389.36888 -389.36888 0.00028408632 0.00027935995 -0.00044843227 0.0010213313 -389.36888 0 51100 -389.36888 -389.36888 3.1097242e-07 2.9668836e-07 3.1457265e-07 3.2165625e-07 -389.36888 0 51151 -389.36888 -389.36888 4.1839139e-08 3.9910288e-08 4.1476452e-08 4.4130678e-08 -389.36888 0 Loop time of 0.355093 on 1 procs for 496 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 = -389.36887858 -389.368881551 -389.368881551 Force two-norm initial, final = 0.0183604 9.97941e-11 Force max component initial, final = 0.0125129 5.31454e-11 Final line search alpha, max atom move = 1 5.31454e-11 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30886 | 0.30886 | 0.30886 | 0.0 | 86.98 Neigh | 0.0021307 | 0.0021307 | 0.0021307 | 0.0 | 0.60 Comm | 0.010993 | 0.010993 | 0.010993 | 0.0 | 3.10 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.13 Other | | 0.03258 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51151 -389.36989 -389.36989 -6.5061137 -3.8895576 -7.4664884 -8.1622953 -389.36989 0 51200 -389.3699 -389.3699 -0.03712954 -0.0099631995 -0.058479749 -0.042945672 -389.3699 0 51300 -389.3699 -389.3699 -0.0009035482 -0.0038616992 0.0051341221 -0.0039830675 -389.3699 0 51400 -389.3699 -389.3699 -5.9968864e-05 -0.00015090178 -4.4767233e-05 1.5762423e-05 -389.3699 0 51500 -389.3699 -389.3699 -4.3600654e-08 -2.7336723e-08 -4.1270531e-07 3.0924007e-07 -389.3699 0 51600 -389.3699 -389.3699 7.7235105e-08 1.1904849e-07 8.2488374e-08 3.0168447e-08 -389.3699 0 51621 -389.3699 -389.3699 1.029407e-08 1.0972212e-08 9.7446667e-09 1.0165332e-08 -389.3699 0 Loop time of 0.365602 on 1 procs for 470 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 = -389.369894157 -389.369895981 -389.369895981 Force two-norm initial, final = 0.014599 2.44377e-11 Force max component initial, final = 0.00982948 1.32131e-11 Final line search alpha, max atom move = 1 1.32131e-11 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31663 | 0.31663 | 0.31663 | 0.0 | 86.61 Neigh | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.54 Comm | 0.011522 | 0.011522 | 0.011522 | 0.0 | 3.15 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.03 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.12 Other | | 0.03496 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51621 -389.37063 -389.37063 -4.6495193 -1.2035583 -6.8717674 -5.8732322 -389.37063 0 51700 -389.37063 -389.37063 -0.044678162 0.031349193 -0.026868052 -0.13851563 -389.37063 0 51800 -389.37063 -389.37063 0.0052045287 0.0085600092 0.0043058118 0.002747765 -389.37063 0 51900 -389.37063 -389.37063 7.0496424e-07 -1.2040628e-05 -3.3181103e-06 1.7473631e-05 -389.37063 0 52000 -389.37063 -389.37063 -1.2241465e-07 -1.6130911e-07 1.0592376e-08 -2.1652722e-07 -389.37063 0 52100 -389.37063 -389.37063 7.2431564e-08 1.0880149e-07 4.8934219e-08 5.9558981e-08 -389.37063 0 52151 -389.37063 -389.37063 1.5260188e-08 2.5251059e-08 -2.3615441e-10 2.0765661e-08 -389.37063 0 Loop time of 0.390687 on 1 procs for 530 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 = -389.37063383 -389.370634781 -389.370634781 Force two-norm initial, final = 0.0112983 3.98328e-11 Force max component initial, final = 0.00827525 3.04079e-11 Final line search alpha, max atom move = 1 3.04079e-11 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34112 | 0.34112 | 0.34112 | 0.0 | 87.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011513 | 0.011513 | 0.011513 | 0.0 | 2.95 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.03 Modify | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.12 Other | | 0.03746 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 52151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52151 -389.37108 -389.37108 -2.7983222 1.3848048 -6.2455212 -3.5342501 -389.37108 0 52200 -389.37108 -389.37108 0.018066646 0.001765104 0.037566625 0.01486821 -389.37108 0 52300 -389.37108 -389.37108 0.0021316048 0.002168306 0.0022913094 0.001935199 -389.37108 0 52400 -389.37108 -389.37108 2.4370951e-05 2.7511344e-05 2.4186172e-05 2.1415336e-05 -389.37108 0 52500 -389.37108 -389.37108 7.9798737e-06 9.2970293e-06 6.3801757e-06 8.2624162e-06 -389.37108 0 52502 -389.37108 -389.37108 1.7137139e-05 2.1543705e-05 1.1651588e-05 1.8216126e-05 -389.37108 0 Loop time of 0.288097 on 1 procs for 351 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.371081045 -389.371081411 -389.371081411 Force two-norm initial, final = 0.00894375 3.84047e-08 Force max component initial, final = 0.00752103 2.59432e-08 Final line search alpha, max atom move = 1 2.59432e-08 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25207 | 0.25207 | 0.25207 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080721 | 0.0080721 | 0.0080721 | 0.0 | 2.80 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.03 Modify | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.12 Other | | 0.02752 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 52502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52502 -389.37122 -389.37122 -0.88527741 4.0209662 -5.568258 -1.1085405 -389.37122 0 52600 -389.37122 -389.37122 0.010811168 0.0098181965 0.012452669 0.010162638 -389.37122 0 52700 -389.37122 -389.37122 3.7844696e-05 -1.0457196e-05 0.00011661508 7.3762025e-06 -389.37122 0 52800 -389.37122 -389.37122 3.9209674e-05 3.4718904e-05 4.5777079e-05 3.713304e-05 -389.37122 0 52900 -389.37122 -389.37122 -7.6134869e-08 -6.7742211e-08 -7.3725742e-08 -8.6936654e-08 -389.37122 0 53000 -389.37122 -389.37122 1.6704481e-08 1.5777518e-08 4.1575778e-08 -7.2398534e-09 -389.37122 0 53100 -389.37122 -389.37122 4.4611977e-09 3.1661116e-09 4.6459676e-09 5.5715137e-09 -389.37122 0 53165 -389.37122 -389.37122 -4.0036886e-09 -8.1326171e-09 3.5660822e-10 -4.2350569e-09 -389.37122 0 Loop time of 0.54575 on 1 procs for 663 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 = -389.371220596 -389.371220675 -389.371220675 Force two-norm initial, final = 0.00839268 1.64475e-11 Force max component initial, final = 0.00670541 9.79337e-12 Final line search alpha, max atom move = 1 9.79337e-12 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46608 | 0.46608 | 0.46608 | 0.0 | 85.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 2.72 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.11 Other | | 0.06414 | | | 11.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 53165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53165 -389.371 -389.371 0.72135123 -6.0731342 7.3652351 0.87195279 -389.371 0 53200 -389.371 -389.371 -0.089489727 -0.18474271 0.0034527571 -0.08717923 -389.371 0 53300 -389.371 -389.371 -0.060558597 -0.0089743214 -0.11312015 -0.059581315 -389.371 0 53400 -389.371 -389.371 -0.0018395955 -0.0047534683 0.0010529952 -0.0018183135 -389.371 0 53451 -389.371 -389.371 0.0019492369 0.0034676341 0.00041139996 0.0019686766 -389.371 0 Loop time of 0.213628 on 1 procs for 286 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 = -389.370996435 -389.370996553 -389.370996553 Force two-norm initial, final = 0.0115558 4.93316e-06 Force max component initial, final = 0.00886935 4.17584e-06 Final line search alpha, max atom move = 1 4.17584e-06 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18651 | 0.18651 | 0.18651 | 0.0 | 87.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062823 | 0.0062823 | 0.0062823 | 0.0 | 2.94 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.02 Modify | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.12 Other | | 0.02053 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 53451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53451 -389.37032 -389.37032 2.1557202 -4.0509502 7.93044 2.5876709 -389.37032 0 53500 -389.37032 -389.37032 1.0419997e-05 -0.032348693 0.0097904561 0.022589497 -389.37032 0 53600 -389.37032 -389.37032 7.5339385e-06 4.1419001e-07 1.9002028e-05 3.1855979e-06 -389.37032 0 53700 -389.37032 -389.37032 -1.2112024e-07 -2.5793215e-07 7.2929837e-07 -8.3472692e-07 -389.37032 0 53800 -389.37032 -389.37032 4.7389785e-08 2.1209498e-07 -4.0521841e-08 -2.9403781e-08 -389.37032 0 53900 -389.37032 -389.37032 -5.0751492e-09 2.4805283e-09 -1.6440273e-09 -1.6061949e-08 -389.37032 0 53913 -389.37032 -389.37032 1.1216037e-09 2.1165124e-09 1.0105044e-09 2.3779437e-10 -389.37032 0 Loop time of 0.340266 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.37032247 -389.370322777 -389.370322777 Force two-norm initial, final = 0.011279 3.11829e-12 Force max component initial, final = 0.00954999 2.54878e-12 Final line search alpha, max atom move = 1 2.54878e-12 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29849 | 0.29849 | 0.29849 | 0.0 | 87.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009835 | 0.009835 | 0.009835 | 0.0 | 2.89 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.12 Other | | 0.03145 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 53913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53913 -389.36921 -389.36921 3.4834917 -2.1719816 8.4552774 4.1671792 -389.36921 0 54000 -389.36921 -389.36921 0.021493827 0.044213415 0.001006683 0.019261382 -389.36921 0 54100 -389.36921 -389.36921 0.0003008321 0.00097786268 -0.00042704039 0.00035167401 -389.36921 0 54200 -389.36921 -389.36921 1.5850017e-05 4.3088612e-05 -1.6416817e-05 2.0878254e-05 -389.36921 0 54300 -389.36921 -389.36921 -2.5146022e-06 -2.5593543e-06 -2.5539328e-06 -2.4305194e-06 -389.36921 0 54400 -389.36921 -389.36921 -6.3060018e-08 -7.2129464e-08 -5.6025349e-08 -6.1025243e-08 -389.36921 0 54451 -389.36921 -389.36921 3.1294601e-08 3.5806034e-08 2.8175056e-08 2.9902714e-08 -389.36921 0 Loop time of 0.43407 on 1 procs for 538 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 = -389.369212714 -389.369213398 -389.369213398 Force two-norm initial, final = 0.0119346 7.05395e-11 Force max component initial, final = 0.010182 4.31191e-11 Final line search alpha, max atom move = 1 4.31191e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37875 | 0.37875 | 0.37875 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012706 | 0.012706 | 0.012706 | 0.0 | 2.93 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.02 Modify | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.12 Other | | 0.04201 | | | 9.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 54451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54451 -389.36768 -389.36768 4.7194226 -0.41622408 8.9458333 5.6286587 -389.36768 0 54500 -389.36768 -389.36768 -0.047355784 -0.32398369 -0.074188857 0.2561052 -389.36768 0 54600 -389.36768 -389.36768 -0.015850784 -0.00010862661 -0.015362163 -0.032081564 -389.36768 0 54615 -389.36768 -389.36768 0.00083771997 0.0015747299 0.0057038316 -0.0047654017 -389.36768 0 Loop time of 0.132161 on 1 procs for 164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.367681105 -389.367682328 -389.367682328 Force two-norm initial, final = 0.0132288 9.90256e-06 Force max component initial, final = 0.0107728 6.86873e-06 Final line search alpha, max atom move = 1 6.86873e-06 Iterations, force evaluations = 164 328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11537 | 0.11537 | 0.11537 | 0.0 | 87.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038495 | 0.0038495 | 0.0038495 | 0.0 | 2.91 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.04 Modify | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.12 Other | | 0.01273 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 54615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54615 -389.36574 -389.36574 5.9544186 1.4070934 9.4291447 7.0270178 -389.36574 0 54700 -389.36574 -389.36574 -0.00072264928 -0.0037925291 0.0051857458 -0.0035611646 -389.36574 0 54730 -389.36574 -389.36574 -0.00040422016 -0.003781631 0.0015426944 0.0010262761 -389.36574 0 Loop time of 0.0890448 on 1 procs for 115 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 = -389.36574232 -389.365744239 -389.365744239 Force two-norm initial, final = 0.014964 6.77082e-06 Force max component initial, final = 0.011355 4.55406e-06 Final line search alpha, max atom move = 1 4.55406e-06 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.077031 | 0.077031 | 0.077031 | 0.0 | 86.51 Neigh | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 1.21 Comm | 0.0026207 | 0.0026207 | 0.0026207 | 0.0 | 2.94 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.02 Modify | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.12 Other | | 0.008183 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54730 -389.36341 -389.36341 6.6898179 2.3304911 9.8892888 7.8496739 -389.36341 0 54800 -389.36342 -389.36342 -0.0039249477 0.0023226591 -0.0029212694 -0.011176233 -389.36342 0 54900 -389.36342 -389.36342 -0.0001160576 -0.00012084099 -0.00012248858 -0.00010484324 -389.36342 0 55000 -389.36342 -389.36342 6.0356134e-07 1.6453894e-06 -7.2453374e-06 7.410632e-06 -389.36342 0 55100 -389.36342 -389.36342 -9.0792405e-09 -7.9650372e-09 -7.5050332e-09 -1.1767651e-08 -389.36342 0 55157 -389.36342 -389.36342 -4.533781e-09 -4.7053272e-09 -4.9052259e-09 -3.9907898e-09 -389.36342 0 Loop time of 0.318231 on 1 procs for 427 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.363413772 -389.363416338 -389.363416338 Force two-norm initial, final = 0.0163407 1.28117e-11 Force max component initial, final = 0.0119092 5.90715e-12 Final line search alpha, max atom move = 1 5.90715e-12 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27841 | 0.27841 | 0.27841 | 0.0 | 87.49 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.22 Comm | 0.0093107 | 0.0093107 | 0.0093107 | 0.0 | 2.93 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.12 Other | | 0.02937 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55157 -389.36072 -389.36072 6.6204217 1.7825864 10.341792 7.7368871 -389.36072 0 55200 -389.36073 -389.36073 0.71839729 0.72184785 0.58757351 0.84577051 -389.36073 0 55300 -389.36073 -389.36073 -0.00037805454 0.00042463766 -0.0012123584 -0.00034644285 -389.36073 0 55400 -389.36073 -389.36073 -5.447691e-05 3.6546426e-05 -0.00013458472 -6.5392436e-05 -389.36073 0 55500 -389.36073 -389.36073 -3.2935024e-05 -0.0001099425 1.1580037e-05 -4.4261065e-07 -389.36073 0 55600 -389.36073 -389.36073 -1.1079385e-09 -8.9829028e-09 -1.1978583e-09 6.8569455e-09 -389.36073 0 55700 -389.36073 -389.36073 -2.4227231e-08 -7.080695e-08 2.5910278e-08 -2.7785021e-08 -389.36073 0 55748 -389.36073 -389.36073 -1.0149157e-08 -4.7675422e-09 -1.5342754e-08 -1.0337176e-08 -389.36073 0 Loop time of 0.45839 on 1 procs for 591 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.36072346 -389.360726378 -389.360726378 Force two-norm initial, final = 0.0167093 2.37729e-11 Force max component initial, final = 0.0124543 1.84768e-11 Final line search alpha, max atom move = 1 1.84768e-11 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40021 | 0.40021 | 0.40021 | 0.0 | 87.31 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.16 Comm | 0.013471 | 0.013471 | 0.013471 | 0.0 | 2.94 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.12 Other | | 0.04333 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55748 -389.3577 -389.3577 6.5731551 1.3596906 10.788634 7.571141 -389.3577 0 55800 -389.35771 -389.35771 -0.015872384 -0.15045828 0.065903706 0.036937425 -389.35771 0 55900 -389.35771 -389.35771 6.2676326e-05 7.6178425e-05 0.0001651282 -5.3277644e-05 -389.35771 0 56000 -389.35771 -389.35771 1.1625894e-06 1.1017571e-06 1.1553472e-06 1.2306639e-06 -389.35771 0 56100 -389.35771 -389.35771 4.0511243e-10 6.6427235e-09 1.4520538e-08 -1.9947924e-08 -389.35771 0 56121 -389.35771 -389.35771 1.8519723e-09 4.3124383e-09 2.3615574e-09 -1.1180787e-09 -389.35771 0 Loop time of 0.27315 on 1 procs for 373 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 = -389.357703202 -389.357706475 -389.357706475 Force two-norm initial, final = 0.0170923 1.45796e-11 Force max component initial, final = 0.0129925 5.19346e-12 Final line search alpha, max atom move = 1 5.19346e-12 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24024 | 0.24024 | 0.24024 | 0.0 | 87.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078166 | 0.0078166 | 0.0078166 | 0.0 | 2.86 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.02 Modify | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.12 Other | | 0.02469 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 56121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56121 -389.35439 -389.35439 6.4819251 0.89778112 11.21119 7.3368037 -389.35439 0 56200 -389.35439 -389.35439 -0.194904 -0.18013215 -0.17776862 -0.22681123 -389.35439 0 56300 -389.35439 -389.35439 -0.00012140882 -0.00026064158 9.2024116e-05 -0.00019560899 -389.35439 0 56400 -389.35439 -389.35439 -1.0203185e-07 -4.022918e-07 1.4340787e-06 -1.3378825e-06 -389.35439 0 56500 -389.35439 -389.35439 -8.2085835e-08 -1.807396e-07 -2.6135964e-09 -6.2904305e-08 -389.35439 0 56542 -389.35439 -389.35439 7.7768737e-09 3.4215817e-09 2.1476142e-08 -1.5671023e-09 -389.35439 0 Loop time of 0.331768 on 1 procs for 421 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 = -389.354385746 -389.354389365 -389.354389365 Force two-norm initial, final = 0.0174322 3.02556e-11 Force max component initial, final = 0.0135015 2.58636e-11 Final line search alpha, max atom move = 1 2.58636e-11 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29015 | 0.29015 | 0.29015 | 0.0 | 87.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096529 | 0.0096529 | 0.0096529 | 0.0 | 2.91 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.03 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.12 Other | | 0.03148 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 56542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56542 -389.35081 -389.35081 6.1742756 -0.031102975 11.583689 6.970241 -389.35081 0 56600 -389.35081 -389.35081 -0.0070118386 -0.0023100081 -0.016150975 -0.0025745325 -389.35081 0 56644 -389.35081 -389.35081 -0.0065432484 -0.068208131 0.042617726 0.0059606602 -389.35081 0 Loop time of 0.0879931 on 1 procs for 102 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.350806116 -389.350810032 -389.350810032 Force two-norm initial, final = 0.0176577 0.000101713 Force max component initial, final = 0.0139503 8.21448e-05 Final line search alpha, max atom move = 1 8.21448e-05 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0767 | 0.0767 | 0.0767 | 0.0 | 87.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025816 | 0.0025816 | 0.0025816 | 0.0 | 2.93 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.10 Other | | 0.008605 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 56644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56644 -389.347 -389.347 5.9352565 -0.80600503 11.995101 6.6166735 -389.347 0 56700 -389.347 -389.347 0.33182292 0.81540957 -0.23961348 0.41967267 -389.347 0 56800 -389.34701 -389.34701 0.0038206615 -0.021016393 -0.031587985 0.064066363 -389.34701 0 56900 -389.34701 -389.34701 0.00024497311 -0.0036380399 0.0053159352 -0.00094297603 -389.34701 0 57000 -389.34701 -389.34701 6.9359269e-05 7.0133127e-05 7.0332578e-05 6.7612102e-05 -389.34701 0 57100 -389.34701 -389.34701 -8.3941701e-07 -8.2073451e-07 -9.1699927e-07 -7.8051724e-07 -389.34701 0 57131 -389.34701 -389.34701 -9.8090192e-09 -9.4845131e-09 -1.0108216e-08 -9.8343286e-09 -389.34701 0 Loop time of 0.37084 on 1 procs for 487 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 = -389.347000789 -389.347005012 -389.347005012 Force two-norm initial, final = 0.0180108 2.33063e-11 Force max component initial, final = 0.0144459 1.21735e-11 Final line search alpha, max atom move = 1 1.21735e-11 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32155 | 0.32155 | 0.32155 | 0.0 | 86.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010197 | 0.010197 | 0.010197 | 0.0 | 2.75 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.11 Other | | 0.0386 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 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 : 57131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57131 -389.34301 -389.34301 5.847016 -1.0888899 12.331777 6.2981611 -389.34301 0 57200 -389.34301 -389.34301 -0.0067684061 0.030532043 -0.026888301 -0.02394896 -389.34301 0 57300 -389.34301 -389.34301 2.0931881e-05 0.00019212738 -0.00030390785 0.00017457612 -389.34301 0 57323 -389.34301 -389.34301 4.8129575e-05 -0.000121319 0.00033155542 -6.5847688e-05 -389.34301 0 Loop time of 0.204126 on 1 procs for 192 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.343006518 -389.34301105 -389.34301105 Force two-norm initial, final = 0.0183164 4.71992e-07 Force max component initial, final = 0.0148515 3.99302e-07 Final line search alpha, max atom move = 1 3.99302e-07 Iterations, force evaluations = 192 384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18303 | 0.18303 | 0.18303 | 0.0 | 89.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048242 | 0.0048242 | 0.0048242 | 0.0 | 2.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.02 Modify | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.10 Other | | 0.01603 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 57323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57323 -389.33886 -389.33886 5.9090399 -1.0286759 12.723044 6.0327512 -389.33886 0 57400 -389.33886 -389.33886 -0.0065631851 -0.053470636 0.065150296 -0.031369216 -389.33886 0 57500 -389.33886 -389.33886 -0.00085247034 -0.00041094469 -0.0013358912 -0.00081057515 -389.33886 0 57600 -389.33886 -389.33886 0.00029739725 0.00027872515 0.00028113291 0.0003323337 -389.33886 0 57700 -389.33886 -389.33886 -2.2594986e-06 -2.3832071e-06 -2.1949237e-06 -2.200365e-06 -389.33886 0 57800 -389.33886 -389.33886 -5.5302575e-08 -2.5749959e-08 -5.7888166e-08 -8.2269601e-08 -389.33886 0 57900 -389.33886 -389.33886 1.5557156e-08 2.2769687e-08 1.6963552e-08 6.9382287e-09 -389.33886 0 57956 -389.33886 -389.33886 3.7350635e-10 3.6877678e-09 -3.967303e-09 1.4000543e-09 -389.33886 0 Loop time of 0.592886 on 1 procs for 633 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.338860002 -389.338864856 -389.338864856 Force two-norm initial, final = 0.0186923 7.76003e-12 Force max component initial, final = 0.0153229 4.77799e-12 Final line search alpha, max atom move = 1 4.77799e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51401 | 0.51401 | 0.51401 | 0.0 | 86.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023832 | 0.023832 | 0.023832 | 0.0 | 4.02 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.09 Other | | 0.05439 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 57956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57956 -389.3346 -389.3346 6.1289883 -0.52298091 13.120631 5.7893144 -389.3346 0 58000 -389.3346 -389.3346 0.14805994 0.09843242 0.18069684 0.16505057 -389.3346 0 58100 -389.3346 -389.3346 0.00026034465 7.2257996e-05 0.0014776335 -0.00076885756 -389.3346 0 58187 -389.3346 -389.3346 -0.00089058023 2.8973094e-05 -0.001020964 -0.0016797498 -389.3346 0 Loop time of 0.181177 on 1 procs for 231 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.334597394 -389.33460256 -389.33460256 Force two-norm initial, final = 0.0190662 2.81872e-06 Force max component initial, final = 0.0158019 2.02302e-06 Final line search alpha, max atom move = 1 2.02302e-06 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15829 | 0.15829 | 0.15829 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053015 | 0.0053015 | 0.0053015 | 0.0 | 2.93 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.02 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.12 Other | | 0.01734 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 58187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58187 -389.33025 -389.33025 6.5009893 0.44990743 13.516333 5.5367273 -389.33025 0 58200 -389.33026 -389.33026 0.22025163 -0.10043025 -0.076921552 0.8381067 -389.33026 0 58300 -389.33026 -389.33026 -0.020363937 0.062122331 -0.053314617 -0.069899526 -389.33026 0 58400 -389.33026 -389.33026 -0.022452135 -0.040332001 0.0070683262 -0.034092729 -389.33026 0 58500 -389.33026 -389.33026 -0.001473675 -0.00277517 -0.0005512956 -0.0010945593 -389.33026 0 58600 -389.33026 -389.33026 -2.2435274e-05 -6.4851417e-06 -4.1781303e-05 -1.9039377e-05 -389.33026 0 58700 -389.33026 -389.33026 1.2058781e-10 -4.5643246e-09 -2.178792e-09 7.10488e-09 -389.33026 0 58800 -389.33026 -389.33026 -2.7245818e-09 -6.9678485e-09 -2.6484826e-09 1.4425858e-09 -389.33026 0 58803 -389.33026 -389.33026 6.2733998e-09 7.8962543e-09 6.5994861e-09 4.324459e-09 -389.33026 0 Loop time of 0.46568 on 1 procs for 616 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.330254388 -389.33025988 -389.33025988 Force two-norm initial, final = 0.0194755 1.86917e-11 Force max component initial, final = 0.0162786 9.51014e-12 Final line search alpha, max atom move = 1 9.51014e-12 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40797 | 0.40797 | 0.40797 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013748 | 0.013748 | 0.013748 | 0.0 | 2.95 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.03 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.12 Other | | 0.04327 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 58803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58803 -389.32587 -389.32587 7.0169065 1.9087036 13.910164 5.2318524 -389.32587 0 58900 -389.32587 -389.32587 0.00070378314 -0.019395072 0.016884203 0.0046222181 -389.32587 0 59000 -389.32587 -389.32587 4.1666229e-05 0.00012899807 2.3992471e-05 -2.7991853e-05 -389.32587 0 59100 -389.32587 -389.32587 2.4504347e-06 2.116255e-06 2.7001616e-06 2.5348876e-06 -389.32587 0 59160 -389.32587 -389.32587 -1.0650841e-08 -1.1099859e-08 -9.9533543e-09 -1.089931e-08 -389.32587 0 Loop time of 0.279974 on 1 procs for 357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.32586684 -389.325872672 -389.325872672 Force two-norm initial, final = 0.0200038 2.3561e-11 Force max component initial, final = 0.0167531 1.33686e-11 Final line search alpha, max atom move = 1 1.33686e-11 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24496 | 0.24496 | 0.24496 | 0.0 | 87.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081255 | 0.0081255 | 0.0081255 | 0.0 | 2.90 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.02 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.12 Other | | 0.0265 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 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 : 59160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59160 -389.32147 -389.32147 7.1690291 2.6516367 14.177157 4.6782931 -389.32147 0 59200 -389.32147 -389.32147 -0.12664674 -0.058775795 -0.17767814 -0.14348629 -389.32147 0 59300 -389.32147 -389.32147 0.031101237 0.029658946 0.032260754 0.031384011 -389.32147 0 59400 -389.32147 -389.32147 -0.0019216349 0.0024085872 -0.0086402095 0.00046671755 -389.32147 0 59500 -389.32147 -389.32147 -0.00010492749 -9.473853e-05 -0.00019764919 -2.239474e-05 -389.32147 0 59600 -389.32147 -389.32147 1.6106791e-05 1.4491467e-05 1.6949075e-05 1.687983e-05 -389.32147 0 59700 -389.32147 -389.32147 3.8741551e-09 1.4365331e-09 -5.1858316e-09 1.5371764e-08 -389.32147 0 59727 -389.32147 -389.32147 -1.0707533e-09 -2.5511922e-09 -1.1179113e-09 4.5684339e-10 -389.32147 0 Loop time of 0.45208 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 = -389.321468149 -389.321474148 -389.321474148 Force two-norm initial, final = 0.020273 5.15857e-12 Force max component initial, final = 0.0170749 3.07268e-12 Final line search alpha, max atom move = 1 3.07268e-12 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39402 | 0.39402 | 0.39402 | 0.0 | 87.16 Neigh | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.15 Comm | 0.013257 | 0.013257 | 0.013257 | 0.0 | 2.93 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.12 Other | | 0.04344 | | | 9.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15443 ave 15443 max 15443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15443 Ave neighs/atom = 133.129 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59727 -389.31708 -389.31708 6.8711611 2.4717556 14.30401 3.8377179 -389.31708 0 59800 -389.31709 -389.31709 0.046292281 -0.25187382 0.071895559 0.31885511 -389.31709 0 59900 -389.31709 -389.31709 -0.040953754 -0.039285989 -0.04980553 -0.033769743 -389.31709 0 59970 -389.31709 -389.31709 0.0053788196 0.0039104815 0.01352419 -0.001298213 -389.31709 0 Loop time of 0.188474 on 1 procs for 243 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.317081104 -389.317087064 -389.317087064 Force two-norm initial, final = 0.0201274 1.74073e-05 Force max component initial, final = 0.0172279 1.62887e-05 Final line search alpha, max atom move = 1 1.62887e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16425 | 0.16425 | 0.16425 | 0.0 | 87.15 Neigh | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.38 Comm | 0.0055139 | 0.0055139 | 0.0055139 | 0.0 | 2.93 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.12 Other | | 0.01773 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59970 -389.31272 -389.31272 6.9012745 2.9960145 14.493399 3.2144097 -389.31272 0 60000 -389.31273 -389.31273 0.22482228 0.37922909 0.12880022 0.16643753 -389.31273 0 60100 -389.31273 -389.31273 0.00048152841 0.00054937728 0.00042800961 0.00046719835 -389.31273 0 60200 -389.31273 -389.31273 -2.6427219e-06 1.0028527e-05 -1.4856649e-05 -3.1000433e-06 -389.31273 0 60300 -389.31273 -389.31273 -1.3514795e-07 -9.6854842e-08 -2.9020336e-07 -1.8385635e-08 -389.31273 0 60400 -389.31273 -389.31273 -3.0781537e-09 -2.0536313e-08 -1.9713733e-08 3.1015585e-08 -389.31273 0 60426 -389.31273 -389.31273 8.1476495e-09 7.1376602e-09 1.0940376e-08 6.364912e-09 -389.31273 0 Loop time of 0.343245 on 1 procs for 456 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 = -389.312724632 -389.312730624 -389.312730624 Force two-norm initial, final = 0.0202955 1.99325e-11 Force max component initial, final = 0.0174562 1.31768e-11 Final line search alpha, max atom move = 1 1.31768e-11 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30023 | 0.30023 | 0.30023 | 0.0 | 87.47 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.20 Comm | 0.010091 | 0.010091 | 0.010091 | 0.0 | 2.94 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.03 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.12 Other | | 0.03173 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60426 -389.30842 -389.30842 7.2511978 4.2298189 14.705856 2.8179186 -389.30842 0 60500 -389.30842 -389.30842 0.0010992542 0.0027209061 0.00085730603 -0.00028044951 -389.30842 0 60600 -389.30842 -389.30842 2.1958605e-05 2.6701118e-05 3.4633515e-05 4.5411826e-06 -389.30842 0 60700 -389.30842 -389.30842 1.8887665e-06 1.9589935e-06 1.8280795e-06 1.8792266e-06 -389.30842 0 60800 -389.30842 -389.30842 2.8514951e-08 3.2485337e-08 1.979602e-08 3.3263494e-08 -389.30842 0 60900 -389.30842 -389.30842 1.6336487e-08 1.9062059e-08 -1.2938391e-09 3.1241243e-08 -389.30842 0 60981 -389.30842 -389.30842 -3.7673812e-09 -4.1324852e-09 3.2642096e-11 -7.2023005e-09 -389.30842 0 Loop time of 0.444296 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.308416844 -389.308422948 -389.308422948 Force two-norm initial, final = 0.020786 1.06589e-11 Force max component initial, final = 0.0177123 8.67483e-12 Final line search alpha, max atom move = 1 8.67483e-12 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38703 | 0.38703 | 0.38703 | 0.0 | 87.11 Neigh | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.32 Comm | 0.013058 | 0.013058 | 0.013058 | 0.0 | 2.94 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.11 Other | | 0.04219 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60981 -389.30417 -389.30417 7.9250974 6.1670154 14.970525 2.6377518 -389.30417 0 61000 -389.30418 -389.30418 0.031489891 0.046420806 -0.11791944 0.16596831 -389.30418 0 61100 -389.30418 -389.30418 1.3029525e-05 0.00026137328 -0.00012294987 -9.9334835e-05 -389.30418 0 61200 -389.30418 -389.30418 6.2791606e-06 7.0132047e-05 -3.6607404e-05 -1.4687161e-05 -389.30418 0 61300 -389.30418 -389.30418 -1.4061572e-06 -1.185363e-06 -1.6691776e-06 -1.3639311e-06 -389.30418 0 61400 -389.30418 -389.30418 1.9881459e-08 3.0998447e-08 7.4178706e-09 2.122806e-08 -389.30418 0 61438 -389.30418 -389.30418 -1.8876547e-09 -1.8239575e-09 -2.1933198e-09 -1.6456869e-09 -389.30418 0 Loop time of 0.34852 on 1 procs for 457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.304174724 -389.304181022 -389.304181022 Force two-norm initial, final = 0.021761 6.64751e-12 Force max component initial, final = 0.0180312 2.64175e-12 Final line search alpha, max atom move = 1 2.64175e-12 Iterations, force evaluations = 457 914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30309 | 0.30309 | 0.30309 | 0.0 | 86.97 Neigh | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.63 Comm | 0.010262 | 0.010262 | 0.010262 | 0.0 | 2.94 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.03 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.12 Other | | 0.03247 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61438 -389.30001 -389.30001 8.8948864 8.7604314 15.262835 2.6613927 -389.30001 0 61500 -389.30002 -389.30002 -0.030146633 -0.087764837 -0.00992531 0.007250249 -389.30002 0 61600 -389.30002 -389.30002 -0.00082068151 -0.00086924888 -0.00079330654 -0.00079948911 -389.30002 0 61636 -389.30002 -389.30002 5.7349679e-05 5.8621897e-05 5.5544751e-05 5.788239e-05 -389.30002 0 Loop time of 0.168671 on 1 procs for 198 steps with 116 atoms 102.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.300014139 -389.300020724 -389.300020724 Force two-norm initial, final = 0.0233598 1.31899e-07 Force max component initial, final = 0.0183835 7.06083e-08 Final line search alpha, max atom move = 1 7.06083e-08 Iterations, force evaluations = 198 396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14422 | 0.14422 | 0.14422 | 0.0 | 85.50 Neigh | 0.0030303 | 0.0030303 | 0.0030303 | 0.0 | 1.80 Comm | 0.0051413 | 0.0051413 | 0.0051413 | 0.0 | 3.05 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.12 Other | | 0.01605 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61636 -389.29595 -389.29595 10.139607 11.955709 15.583748 2.879362 -389.29595 0 61700 -389.29596 -389.29596 -0.41075122 -0.56353105 -0.28802998 -0.38069263 -389.29596 0 61800 -389.29596 -389.29596 -0.01139577 -0.013600507 -0.01240539 -0.0081814143 -389.29596 0 61900 -389.29596 -389.29596 -0.00013793911 -0.00020793744 -6.8883379e-05 -0.00013699651 -389.29596 0 62000 -389.29596 -389.29596 1.0528499e-08 0.0001031799 -9.9732044e-05 -3.4162659e-06 -389.29596 0 62100 -389.29596 -389.29596 1.4061129e-07 1.9964086e-07 1.0803597e-07 1.1415705e-07 -389.29596 0 62200 -389.29596 -389.29596 -6.871818e-09 -5.2096603e-09 -9.7350706e-09 -5.6707232e-09 -389.29596 0 62226 -389.29596 -389.29596 7.5163527e-09 2.0426116e-09 7.6809928e-09 1.2825454e-08 -389.29596 0 Loop time of 0.439743 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 = -389.295949965 -389.295956944 -389.295956944 Force two-norm initial, final = 0.0257194 1.98089e-11 Force max component initial, final = 0.0187703 1.54483e-11 Final line search alpha, max atom move = 1 1.54483e-11 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3839 | 0.3839 | 0.3839 | 0.0 | 87.30 Neigh | 0.0021696 | 0.0021696 | 0.0021696 | 0.0 | 0.49 Comm | 0.012674 | 0.012674 | 0.012674 | 0.0 | 2.88 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.12 Other | | 0.04035 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62226 -389.292 -389.292 11.625072 15.667037 15.931322 3.2768579 -389.292 0 62300 -389.292 -389.292 -0.007826948 0.059751532 -0.075275898 -0.0079564779 -389.292 0 62400 -389.292 -389.292 -1.1167726e-05 5.9640318e-05 -5.3790302e-05 -3.9353195e-05 -389.292 0 62500 -389.292 -389.292 -2.444316e-06 -2.9075889e-06 -1.7513791e-06 -2.67398e-06 -389.292 0 62600 -389.292 -389.292 3.5192479e-07 3.3905071e-07 3.8337536e-07 3.3334831e-07 -389.292 0 62646 -389.292 -389.292 4.6375108e-09 4.2036193e-09 5.1827517e-09 4.5261615e-09 -389.292 0 Loop time of 0.310853 on 1 procs for 420 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291996304 -389.292003798 -389.292003798 Force two-norm initial, final = 0.0288797 2.47507e-11 Force max component initial, final = 0.0191892 7.43822e-12 Final line search alpha, max atom move = 1 7.43822e-12 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26954 | 0.26954 | 0.26954 | 0.0 | 86.71 Neigh | 0.0036054 | 0.0036054 | 0.0036054 | 0.0 | 1.16 Comm | 0.0091095 | 0.0091095 | 0.0091095 | 0.0 | 2.93 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.03 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.12 Other | | 0.02813 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15451 ave 15451 max 15451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15451 Ave neighs/atom = 133.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62646 -389.28817 -389.28817 13.280664 19.76723 16.265581 3.8091812 -389.28817 0 62700 -389.28817 -389.28817 -0.64404607 -0.64054375 -0.54002899 -0.75156546 -389.28817 0 62800 -389.28817 -389.28817 -0.0072215302 0.014776894 0.10947784 -0.14591933 -389.28817 0 62900 -389.28817 -389.28817 0.0042490364 0.036173959 -0.010107745 -0.013319104 -389.28817 0 63000 -389.28817 -389.28817 -0.0011248481 0.0017772048 -0.0024465907 -0.0027051584 -389.28817 0 63080 -389.28817 -389.28817 -2.5308509e-06 -2.6416029e-06 -4.1169227e-06 -8.3402715e-07 -389.28817 0 Loop time of 0.338793 on 1 procs for 434 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.288166752 -389.288174867 -389.288174867 Force two-norm initial, final = 0.0327229 5.88746e-08 Force max component initial, final = 0.02381 1.49601e-08 Final line search alpha, max atom move = 1 1.49601e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29338 | 0.29338 | 0.29338 | 0.0 | 86.59 Neigh | 0.0035818 | 0.0035818 | 0.0035818 | 0.0 | 1.06 Comm | 0.0099537 | 0.0099537 | 0.0099537 | 0.0 | 2.94 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.13 Other | | 0.03138 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15451 ave 15451 max 15451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15451 Ave neighs/atom = 133.198 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63080 -389.28447 -389.28447 14.945335 24.047986 16.44144 4.3465789 -389.28447 0 63100 -389.28448 -389.28448 -0.16762383 -1.3313232 0.14490928 0.68354238 -389.28448 0 63200 -389.28448 -389.28448 0.0013311605 0.005349011 -0.00046830169 -0.00088722781 -389.28448 0 63300 -389.28448 -389.28448 -0.00095610956 -0.0012194531 -0.00084528521 -0.00080359039 -389.28448 0 63382 -389.28448 -389.28448 -8.9368424e-05 -0.00052181289 -0.00016542199 0.00041912961 -389.28448 0 Loop time of 0.234915 on 1 procs for 302 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.284474067 -389.284482843 -389.284482843 Force two-norm initial, final = 0.036908 8.36458e-07 Force max component initial, final = 0.0289668 6.2854e-07 Final line search alpha, max atom move = 1 6.2854e-07 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20334 | 0.20334 | 0.20334 | 0.0 | 86.56 Neigh | 0.0028434 | 0.0028434 | 0.0028434 | 0.0 | 1.21 Comm | 0.0068693 | 0.0068693 | 0.0068693 | 0.0 | 2.92 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.03 Modify | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.12 Other | | 0.02152 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15451 ave 15451 max 15451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15451 Ave neighs/atom = 133.198 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63382 -389.28093 -389.28093 16.677149 28.437811 16.617837 4.9758008 -389.28093 0 63400 -389.28094 -389.28094 -1.0226691 0.97581015 -1.1246497 -2.9191678 -389.28094 0 63500 -389.28094 -389.28094 0.019837318 0.011230006 0.020108595 0.028173354 -389.28094 0 63582 -389.28094 -389.28094 0.011344082 -0.0079921901 0.0014277743 0.040596663 -389.28094 0 Loop time of 0.159173 on 1 procs for 200 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.280930644 -389.280940186 -389.280940186 Force two-norm initial, final = 0.0414534 5.0512e-05 Force max component initial, final = 0.0342552 4.89029e-05 Final line search alpha, max atom move = 1 4.89029e-05 Iterations, force evaluations = 200 400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1351 | 0.1351 | 0.1351 | 0.0 | 84.88 Neigh | 0.0046608 | 0.0046608 | 0.0046608 | 0.0 | 2.93 Comm | 0.0048699 | 0.0048699 | 0.0048699 | 0.0 | 3.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.13 Other | | 0.0143 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63582 -389.27755 -389.27755 18.42118 32.761607 16.799355 5.7025779 -389.27755 0 63600 -389.27756 -389.27756 -1.8839666 0.56113635 -2.2986933 -3.9143429 -389.27756 0 63700 -389.27756 -389.27756 -0.014202578 -0.018526625 0.082257521 -0.10633863 -389.27756 0 63800 -389.27756 -389.27756 -0.001427186 -0.0012863524 0.00013839732 -0.0031336028 -389.27756 0 63900 -389.27756 -389.27756 -0.0015819547 -0.0015417148 -0.0017235059 -0.0014806432 -389.27756 0 64000 -389.27756 -389.27756 -3.5379965e-08 -7.3251147e-07 -4.3156594e-07 1.0579375e-06 -389.27756 0 64097 -389.27756 -389.27756 -1.8190649e-08 -1.454127e-08 -9.4385603e-09 -3.0592117e-08 -389.27756 0 Loop time of 0.393812 on 1 procs for 515 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 = -389.277549726 -389.277560129 -389.277560129 Force two-norm initial, final = 0.0461255 4.32167e-11 Force max component initial, final = 0.0394643 3.68523e-11 Final line search alpha, max atom move = 1 3.68523e-11 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34003 | 0.34003 | 0.34003 | 0.0 | 86.34 Neigh | 0.0053396 | 0.0053396 | 0.0053396 | 0.0 | 1.36 Comm | 0.011755 | 0.011755 | 0.011755 | 0.0 | 2.98 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.12 Other | | 0.03612 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64097 -389.27434 -389.27434 19.497516 36.12439 16.957856 5.4103014 -389.27434 0 64100 -389.27435 -389.27435 33.23209 38.226398 34.747541 26.722331 -389.27435 0 64200 -389.27435 -389.27435 -0.21194918 -0.23831822 -0.16807621 -0.2294531 -389.27435 0 64300 -389.27435 -389.27435 0.029540975 0.03694212 0.0006376479 0.051043157 -389.27435 0 64331 -389.27435 -389.27435 -0.0083920727 -0.025383625 0.010546335 -0.010338928 -389.27435 0 Loop time of 0.172543 on 1 procs for 234 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.274343676 -389.274354236 -389.274354236 Force two-norm initial, final = 0.0496509 5.67814e-05 Force max component initial, final = 0.0435162 3.05771e-05 Final line search alpha, max atom move = 1 3.05771e-05 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14826 | 0.14826 | 0.14826 | 0.0 | 85.92 Neigh | 0.0035911 | 0.0035911 | 0.0035911 | 0.0 | 2.08 Comm | 0.0051599 | 0.0051599 | 0.0051599 | 0.0 | 2.99 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.03 Modify | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.11 Other | | 0.01529 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64331 -389.27131 -389.27131 19.586189 38.058844 16.813112 3.8866114 -389.27131 0 64400 -389.27132 -389.27132 0.0081911335 0.018652436 0.004971614 0.00094935052 -389.27132 0 64500 -389.27132 -389.27132 -1.8562229e-05 5.8299487e-05 0.0040567583 -0.0041707445 -389.27132 0 64600 -389.27132 -389.27132 9.1373067e-05 9.7657673e-05 8.4520535e-05 9.1940993e-05 -389.27132 0 64700 -389.27132 -389.27132 -1.1296814e-07 -4.1808573e-08 -4.2159368e-07 1.2449784e-07 -389.27132 0 64800 -389.27132 -389.27132 5.9085851e-07 6.8281629e-07 1.6521935e-07 9.2453989e-07 -389.27132 0 64900 -389.27132 -389.27132 -1.4080752e-08 -9.2462094e-09 -9.1104793e-09 -2.3885568e-08 -389.27132 0 65000 -389.27132 -389.27132 -9.7357559e-10 2.2133163e-08 -2.7040204e-08 1.986314e-09 -389.27132 0 65077 -389.27132 -389.27132 -3.4681561e-09 -1.7189773e-09 -3.6887322e-09 -4.9967589e-09 -389.27132 0 Loop time of 0.567029 on 1 procs for 746 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 = -389.271313092 -389.271322972 -389.271322972 Force two-norm initial, final = 0.0513418 9.32236e-12 Force max component initial, final = 0.0458477 6.01961e-12 Final line search alpha, max atom move = 1 6.01961e-12 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49196 | 0.49196 | 0.49196 | 0.0 | 86.76 Neigh | 0.0050821 | 0.0050821 | 0.0050821 | 0.0 | 0.90 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.96 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.03 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.11 Other | | 0.0524 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65077 -389.26845 -389.26845 20.622214 41.65356 16.221744 3.99134 -389.26845 0 65100 -389.26846 -389.26846 0.12201844 0.13974207 0.1669976 0.059315644 -389.26846 0 65200 -389.26846 -389.26846 -0.0012444793 -0.0010394563 -0.0016266528 -0.0010673289 -389.26846 0 65203 -389.26846 -389.26846 0.00043890526 0.00065289124 0.00058948705 7.4337497e-05 -389.26846 0 Loop time of 0.0945029 on 1 procs for 126 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.268448716 -389.26845902 -389.26845902 Force two-norm initial, final = 0.0550042 3.54368e-06 Force max component initial, final = 0.0501793 8.12409e-07 Final line search alpha, max atom move = 1 8.12409e-07 Iterations, force evaluations = 126 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078778 | 0.078778 | 0.078778 | 0.0 | 83.36 Neigh | 0.0046628 | 0.0046628 | 0.0046628 | 0.0 | 4.93 Comm | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 3.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.04 Modify | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.10 Other | | 0.008042 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65203 -389.26574 -389.26574 21.718207 45.051099 15.609272 4.4942492 -389.26574 0 65300 -389.26575 -389.26575 -0.014826784 0.028292719 -0.045108114 -0.027664959 -389.26575 0 65400 -389.26575 -389.26575 -0.0086859824 -0.025683464 -0.013118453 0.012743969 -389.26575 0 65500 -389.26575 -389.26575 -0.00099104787 -0.0065459996 0.003114986 0.00045786997 -389.26575 0 65600 -389.26575 -389.26575 1.0987513e-06 -3.7189516e-06 -7.0116169e-07 7.7163671e-06 -389.26575 0 65700 -389.26575 -389.26575 2.2456461e-08 -3.6137114e-08 -1.8226978e-08 1.2173347e-07 -389.26575 0 65800 -389.26575 -389.26575 -1.9648891e-08 -2.5216678e-08 -2.4684228e-08 -9.0457673e-09 -389.26575 0 65853 -389.26575 -389.26575 4.0672202e-09 2.721185e-09 5.1247134e-09 4.3557621e-09 -389.26575 0 Loop time of 0.5146 on 1 procs for 650 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265735106 -389.265746105 -389.265746105 Force two-norm initial, final = 0.0586034 1.07745e-11 Force max component initial, final = 0.0542737 6.17403e-12 Final line search alpha, max atom move = 1 6.17403e-12 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44624 | 0.44624 | 0.44624 | 0.0 | 86.71 Neigh | 0.0042567 | 0.0042567 | 0.0042567 | 0.0 | 0.83 Comm | 0.015171 | 0.015171 | 0.015171 | 0.0 | 2.95 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.12 Other | | 0.04821 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65853 -389.26316 -389.26316 22.448854 47.503819 14.954031 4.8887126 -389.26316 0 65900 -389.26317 -389.26317 0.052632372 0.055570616 0.07089502 0.031431481 -389.26317 0 66000 -389.26317 -389.26317 0.18554169 0.17286949 0.21746152 0.16629405 -389.26317 0 66100 -389.26317 -389.26317 0.0016515362 0.0055941871 -0.0035105398 0.0028709612 -389.26317 0 66200 -389.26317 -389.26317 6.2345609e-05 3.98726e-05 0.00011921704 2.7947185e-05 -389.26317 0 66300 -389.26317 -389.26317 -6.4204236e-08 -6.8024827e-08 -7.3121779e-08 -5.1466102e-08 -389.26317 0 66400 -389.26317 -389.26317 2.1335857e-09 4.8418237e-10 4.8574132e-09 1.0591614e-09 -389.26317 0 66457 -389.26317 -389.26317 1.327477e-10 -4.0014086e-10 5.3487078e-10 2.6351319e-10 -389.26317 0 Loop time of 0.473244 on 1 procs for 604 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.263158325 -389.263169917 -389.263169917 Force two-norm initial, final = 0.0611786 1.42955e-12 Force max component initial, final = 0.05723 6.44407e-13 Final line search alpha, max atom move = 1 6.44407e-13 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41134 | 0.41134 | 0.41134 | 0.0 | 86.92 Neigh | 0.0028908 | 0.0028908 | 0.0028908 | 0.0 | 0.61 Comm | 0.013865 | 0.013865 | 0.013865 | 0.0 | 2.93 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.12 Other | | 0.04449 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66457 -389.26071 -389.26071 22.794387 48.970255 14.250047 5.1628581 -389.26071 0 66500 -389.26072 -389.26072 0.65649498 0.57731989 0.37665967 1.0155054 -389.26072 0 66600 -389.26072 -389.26072 0.091597441 0.10476583 0.14300624 0.027020256 -389.26072 0 66700 -389.26072 -389.26072 0.00011094968 1.2957247e-06 0.00012871153 0.00020284179 -389.26072 0 66800 -389.26072 -389.26072 8.6337669e-06 3.8118806e-05 -1.8775546e-05 6.5580409e-06 -389.26072 0 66859 -389.26072 -389.26072 -8.6666625e-08 -3.8000384e-06 3.5131862e-06 2.6852343e-08 -389.26072 0 Loop time of 0.316466 on 1 procs for 402 steps with 116 atoms 101.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.260707156 -389.260719222 -389.260719222 Force two-norm initial, final = 0.062643 6.47888e-09 Force max component initial, final = 0.0589983 4.57806e-09 Final line search alpha, max atom move = 1 4.57806e-09 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27276 | 0.27276 | 0.27276 | 0.0 | 86.19 Neigh | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 1.35 Comm | 0.0094168 | 0.0094168 | 0.0094168 | 0.0 | 2.98 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.12 Other | | 0.02958 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66859 -389.25837 -389.25837 22.760368 49.457901 13.498821 5.3243814 -389.25837 0 66900 -389.25839 -389.25839 0.028212624 0.15533088 -0.35414085 0.28344785 -389.25839 0 67000 -389.25839 -389.25839 0.00012919052 0.021762527 0.00759492 -0.028969876 -389.25839 0 67100 -389.25839 -389.25839 0.0014547274 0.0012826066 0.0021637731 0.00091780245 -389.25839 0 67200 -389.25839 -389.25839 6.4814613e-06 1.2893909e-05 -1.4399746e-05 2.0950221e-05 -389.25839 0 67300 -389.25839 -389.25839 4.8920643e-08 5.3003138e-08 4.6301965e-08 4.7456826e-08 -389.25839 0 67359 -389.25839 -389.25839 -3.2990146e-09 -4.0186792e-09 -2.4650108e-09 -3.4133537e-09 -389.25839 0 Loop time of 0.366106 on 1 procs for 500 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 = -389.258373525 -389.258385926 -389.258385926 Force two-norm initial, final = 0.0629837 1.15796e-11 Force max component initial, final = 0.0595875 4.8416e-12 Final line search alpha, max atom move = 1 4.8416e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31821 | 0.31821 | 0.31821 | 0.0 | 86.92 Neigh | 0.0033596 | 0.0033596 | 0.0033596 | 0.0 | 0.92 Comm | 0.010737 | 0.010737 | 0.010737 | 0.0 | 2.93 Output | 8.3447e-05 | 8.3447e-05 | 8.3447e-05 | 0.0 | 0.02 Modify | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.12 Other | | 0.03328 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67359 -389.25615 -389.25615 22.358959 49.002345 12.696817 5.3777145 -389.25615 0 67400 -389.25616 -389.25616 0.013944487 -0.18615529 0.26746994 -0.03948119 -389.25616 0 67500 -389.25617 -389.25617 -0.0032305783 0.0097463016 -0.027383041 0.0079450042 -389.25617 0 67600 -389.25617 -389.25617 -1.9035526e-05 1.0272872e-06 -4.3609362e-05 -1.4524504e-05 -389.25617 0 67700 -389.25617 -389.25617 -8.5053192e-08 -1.2950228e-06 3.0819931e-06 -2.0421299e-06 -389.25617 0 67800 -389.25617 -389.25617 -1.103993e-07 -2.2670569e-07 7.8657602e-09 -1.1235795e-07 -389.25617 0 67845 -389.25617 -389.25617 4.323038e-08 2.6210051e-08 2.8598421e-08 7.4882668e-08 -389.25617 0 Loop time of 0.371799 on 1 procs for 486 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.256152422 -389.256165017 -389.256165017 Force two-norm initial, final = 0.0622274 1.09123e-10 Force max component initial, final = 0.0590403 9.02263e-11 Final line search alpha, max atom move = 1 9.02263e-11 Iterations, force evaluations = 486 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32262 | 0.32262 | 0.32262 | 0.0 | 86.77 Neigh | 0.0028939 | 0.0028939 | 0.0028939 | 0.0 | 0.78 Comm | 0.011439 | 0.011439 | 0.011439 | 0.0 | 3.08 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.12 Other | | 0.03433 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67845 -389.25404 -389.25404 21.652901 47.711634 11.870859 5.3762114 -389.25404 0 67900 -389.25405 -389.25405 -0.068859991 -0.069631611 -0.075400667 -0.061547694 -389.25405 0 68000 -389.25405 -389.25405 -0.00020632068 -0.00058759783 0.0019325147 -0.001963879 -389.25405 0 68100 -389.25405 -389.25405 -9.9174687e-05 -8.0273517e-05 -0.00012648007 -9.0770475e-05 -389.25405 0 68200 -389.25405 -389.25405 2.4557962e-06 2.3607595e-06 2.3554753e-06 2.6511538e-06 -389.25405 0 68300 -389.25405 -389.25405 -1.0840453e-07 -9.0737828e-08 -1.0970255e-07 -1.2477321e-07 -389.25405 0 68400 -389.25405 -389.25405 6.0291462e-10 4.921373e-10 -2.3682022e-09 3.6848087e-09 -389.25405 0 68415 -389.25405 -389.25405 4.1658624e-09 5.3915237e-09 3.9496757e-09 3.1563878e-09 -389.25405 0 Loop time of 0.425204 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.254041718 -389.254054407 -389.254054407 Force two-norm initial, final = 0.0605061 1.14408e-11 Force max component initial, final = 0.0574867 6.49592e-12 Final line search alpha, max atom move = 1 6.49592e-12 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37038 | 0.37038 | 0.37038 | 0.0 | 87.11 Neigh | 0.0028262 | 0.0028262 | 0.0028262 | 0.0 | 0.66 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 2.96 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.03 Modify | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.11 Other | | 0.03882 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68415 -389.25204 -389.25204 20.676684 45.68449 11.018337 5.3272253 -389.25204 0 68500 -389.25205 -389.25205 0.0090330467 0.034707183 -0.053142486 0.045534443 -389.25205 0 68577 -389.25205 -389.25205 0.010491823 0.010866056 0.015745176 0.0048642385 -389.25205 0 Loop time of 0.125936 on 1 procs for 162 steps with 116 atoms 101.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.252041942 -389.252054623 -389.252054623 Force two-norm initial, final = 0.0579304 2.39772e-05 Force max component initial, final = 0.0550456 1.89722e-05 Final line search alpha, max atom move = 1 1.89722e-05 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10772 | 0.10772 | 0.10772 | 0.0 | 85.54 Neigh | 0.002876 | 0.002876 | 0.002876 | 0.0 | 2.28 Comm | 0.0037925 | 0.0037925 | 0.0037925 | 0.0 | 3.01 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.12 Other | | 0.01138 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68577 -389.25016 -389.25016 19.483498 43.049932 10.144582 5.2559807 -389.25016 0 68600 -389.25017 -389.25017 0.036941727 0.022612315 -0.19210063 0.2803135 -389.25017 0 68700 -389.25017 -389.25017 0.00043845405 0.00085466106 0.00033230528 0.0001283958 -389.25017 0 68800 -389.25017 -389.25017 2.6046277e-06 2.302914e-06 1.0178204e-05 -4.6672351e-06 -389.25017 0 68812 -389.25017 -389.25017 7.7952765e-06 2.2320662e-06 2.6179067e-05 -5.0253041e-06 -389.25017 0 Loop time of 0.190256 on 1 procs for 235 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 = -389.250155794 -389.250168387 -389.250168387 Force two-norm initial, final = 0.0546542 4.02083e-08 Force max component initial, final = 0.0518725 3.15453e-08 Final line search alpha, max atom move = 1 3.15453e-08 Iterations, force evaluations = 235 470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16147 | 0.16147 | 0.16147 | 0.0 | 84.87 Neigh | 0.0053201 | 0.0053201 | 0.0053201 | 0.0 | 2.80 Comm | 0.0057964 | 0.0057964 | 0.0057964 | 0.0 | 3.05 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.03 Modify | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.11 Other | | 0.0174 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68812 -389.24839 -389.24839 18.112808 39.926131 9.2227788 5.1895148 -389.24839 0 68900 -389.2484 -389.2484 0.099831613 0.13944163 0.11570307 0.044350139 -389.2484 0 68956 -389.2484 -389.2484 -0.0001081621 0.0027912665 0.0016013568 -0.0047171096 -389.2484 0 Loop time of 0.111131 on 1 procs for 144 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.248387665 -389.248400121 -389.248400121 Force two-norm initial, final = 0.0508145 2.0741e-05 Force max component initial, final = 0.0481096 5.68416e-06 Final line search alpha, max atom move = 1 5.68416e-06 Iterations, force evaluations = 144 288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.094029 | 0.094029 | 0.094029 | 0.0 | 84.61 Neigh | 0.003602 | 0.003602 | 0.003602 | 0.0 | 3.24 Comm | 0.0033414 | 0.0033414 | 0.0033414 | 0.0 | 3.01 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.12 Other | | 0.01001 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15467 ave 15467 max 15467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15467 Ave neighs/atom = 133.336 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68956 -389.24674 -389.24674 16.653488 36.487333 8.309449 5.1636822 -389.24674 0 69000 -389.24676 -389.24676 0.012713699 0.023953561 0.075380919 -0.061193383 -389.24676 0 69100 -389.24676 -389.24676 0.024213782 0.033902079 -0.0053738986 0.044113164 -389.24676 0 69200 -389.24676 -389.24676 -2.6903728e-05 2.2520648e-05 -0.00022064924 0.00011741741 -389.24676 0 69300 -389.24676 -389.24676 2.7263433e-06 1.3633031e-06 5.7974704e-05 -5.1158977e-05 -389.24676 0 69400 -389.24676 -389.24676 2.1872028e-07 1.7833291e-07 3.3307219e-07 1.4475573e-07 -389.24676 0 69500 -389.24676 -389.24676 -1.6450024e-09 3.9901245e-09 -2.7903725e-09 -6.1347593e-09 -389.24676 0 69513 -389.24676 -389.24676 -1.3533513e-09 -5.6735208e-10 -5.4266745e-10 -2.9500344e-09 -389.24676 0 Loop time of 0.42983 on 1 procs for 557 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 = -389.246743148 -389.246755427 -389.246755427 Force two-norm initial, final = 0.0466385 5.92166e-12 Force max component initial, final = 0.0439669 3.55488e-12 Final line search alpha, max atom move = 1 3.55488e-12 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37413 | 0.37413 | 0.37413 | 0.0 | 87.04 Neigh | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 0.54 Comm | 0.012554 | 0.012554 | 0.012554 | 0.0 | 2.92 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.12 Other | | 0.0402 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69513 -389.24523 -389.24523 15.164686 32.864779 7.3981524 5.2311265 -389.24523 0 69600 -389.24524 -389.24524 -0.054502256 -0.055340371 -0.2150184 0.106852 -389.24524 0 69700 -389.24524 -389.24524 -0.00017093952 -0.0022924252 0.0024085216 -0.00062891498 -389.24524 0 69726 -389.24524 -389.24524 -0.0006749148 -0.00084769421 -0.00049488816 -0.00068216203 -389.24524 0 Loop time of 0.163596 on 1 procs for 213 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 = -389.245228399 -389.245240524 -389.245240524 Force two-norm initial, final = 0.0422952 1.57481e-06 Force max component initial, final = 0.0396025 1.02146e-06 Final line search alpha, max atom move = 1 1.02146e-06 Iterations, force evaluations = 213 426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14072 | 0.14072 | 0.14072 | 0.0 | 86.02 Neigh | 0.0028727 | 0.0028727 | 0.0028727 | 0.0 | 1.76 Comm | 0.0048814 | 0.0048814 | 0.0048814 | 0.0 | 2.98 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.02 Modify | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.12 Other | | 0.01489 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69726 -389.24385 -389.24385 13.700388 29.188153 6.510451 5.402561 -389.24385 0 69800 -389.24386 -389.24386 -0.022130777 -0.020811181 -0.035391583 -0.010189566 -389.24386 0 69900 -389.24386 -389.24386 -0.00031926075 -0.00011335452 -0.00034978902 -0.00049463871 -389.24386 0 70000 -389.24386 -389.24386 1.5037715e-05 1.644378e-05 2.9118583e-05 -4.4921736e-07 -389.24386 0 70100 -389.24386 -389.24386 -9.5427835e-10 -1.0921213e-08 -4.4521381e-09 1.2510516e-08 -389.24386 0 70179 -389.24386 -389.24386 -2.5457479e-09 4.8189634e-08 2.0529818e-08 -7.6356696e-08 -389.24386 0 Loop time of 0.364497 on 1 procs for 453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.243849739 -389.243861713 -389.243861713 Force two-norm initial, final = 0.0379574 1.11918e-10 Force max component initial, final = 0.0351727 9.20148e-11 Final line search alpha, max atom move = 1 9.20148e-11 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31503 | 0.31503 | 0.31503 | 0.0 | 86.43 Neigh | 0.0040402 | 0.0040402 | 0.0040402 | 0.0 | 1.11 Comm | 0.010879 | 0.010879 | 0.010879 | 0.0 | 2.98 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.02 Modify | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.11 Other | | 0.03405 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70179 -389.24261 -389.24261 12.192228 25.513583 5.6225612 5.4405406 -389.24261 0 70200 -389.24262 -389.24262 0.46492383 0.69894238 0.62157771 0.074251412 -389.24262 0 70300 -389.24262 -389.24262 0.032358788 0.099513069 -0.045077308 0.042640603 -389.24262 0 70400 -389.24262 -389.24262 0.00013182479 0.00012482267 0.0001455481 0.0001251036 -389.24262 0 70428 -389.24262 -389.24262 0.00010619973 0.00011304185 0.00011311321 9.2444121e-05 -389.24262 0 Loop time of 0.188379 on 1 procs for 249 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.242612875 -389.242624591 -389.242624591 Force two-norm initial, final = 0.0336409 2.50739e-07 Force max component initial, final = 0.0307452 1.3631e-07 Final line search alpha, max atom move = 1 1.3631e-07 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16406 | 0.16406 | 0.16406 | 0.0 | 87.09 Neigh | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.80 Comm | 0.0055437 | 0.0055437 | 0.0055437 | 0.0 | 2.94 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.03 Modify | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.11 Other | | 0.01701 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70428 -389.24152 -389.24152 10.648597 21.903132 4.7275317 5.315126 -389.24152 0 70500 -389.24153 -389.24153 0.11577037 0.32552639 -0.049432366 0.071217077 -389.24153 0 70600 -389.24153 -389.24153 0.0021135181 0.019820218 -0.00091691849 -0.012562745 -389.24153 0 70700 -389.24153 -389.24153 4.5413364e-05 0.00036748612 -0.00018300843 -4.8237596e-05 -389.24153 0 70800 -389.24153 -389.24153 4.4367361e-05 4.1621102e-05 6.3696844e-05 2.7784139e-05 -389.24153 0 70900 -389.24153 -389.24153 -1.2201772e-08 -1.5384495e-08 -5.7521736e-09 -1.5468648e-08 -389.24153 0 70973 -389.24153 -389.24153 1.5933942e-09 5.1271849e-09 1.6388059e-09 -1.9858082e-09 -389.24153 0 Loop time of 0.415097 on 1 procs for 545 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 = -389.24152164 -389.241533008 -389.241533008 Force two-norm initial, final = 0.0294092 7.57622e-12 Force max component initial, final = 0.0263947 6.1785e-12 Final line search alpha, max atom move = 1 6.1785e-12 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36228 | 0.36228 | 0.36228 | 0.0 | 87.28 Neigh | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.34 Comm | 0.012291 | 0.012291 | 0.012291 | 0.0 | 2.96 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 0.12 Other | | 0.03851 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70973 -389.24058 -389.24058 9.1909263 18.416532 3.8565734 5.2996734 -389.24058 0 71000 -389.24059 -389.24059 0.38372846 0.43606816 -0.062469738 0.77758697 -389.24059 0 71100 -389.24059 -389.24059 -0.015695127 -0.10146744 0.076598716 -0.022216661 -389.24059 0 71200 -389.24059 -389.24059 -0.0022615433 0.021300332 0.0091723925 -0.037257354 -389.24059 0 71300 -389.24059 -389.24059 0.0046392447 0.020573856 -0.010743008 0.0040868854 -389.24059 0 71400 -389.24059 -389.24059 -8.7856314e-05 -0.0021915255 0.0011360038 0.00079195279 -389.24059 0 71500 -389.24059 -389.24059 1.0835666e-05 1.1385888e-05 1.2313808e-05 8.8073005e-06 -389.24059 0 71600 -389.24059 -389.24059 2.6245382e-09 -1.5795303e-10 -5.6924988e-08 6.4956556e-08 -389.24059 0 71700 -389.24059 -389.24059 7.4616304e-10 2.3868644e-10 1.7689449e-09 2.3085775e-10 -389.24059 0 71775 -389.24059 -389.24059 -5.5352175e-10 -5.5071378e-10 -5.3955768e-10 -5.702938e-10 -389.24059 0 Loop time of 0.601315 on 1 procs for 802 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240578216 -389.240589244 -389.240589244 Force two-norm initial, final = 0.0254356 1.41665e-12 Force max component initial, final = 0.0221934 6.87261e-13 Final line search alpha, max atom move = 1 6.87261e-13 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52689 | 0.52689 | 0.52689 | 0.0 | 87.62 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.12 Comm | 0.01741 | 0.01741 | 0.01741 | 0.0 | 2.90 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.11 Other | | 0.05547 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71775 -389.23978 -389.23978 7.8242238 15.070963 3.012207 5.3895013 -389.23978 0 71800 -389.23979 -389.23979 -0.63390775 -0.71664689 -0.61445746 -0.5706189 -389.23979 0 71900 -389.23979 -389.23979 -0.029705101 0.055280718 -0.11712918 -0.027266838 -389.23979 0 72000 -389.23979 -389.23979 -0.024727568 -0.0346086 -0.041068823 0.0014947183 -389.23979 0 72100 -389.23979 -389.23979 -0.012267588 0.00094459827 -0.026336152 -0.011411212 -389.23979 0 72200 -389.23979 -389.23979 5.0785932e-05 0.00010279943 0.00017182967 -0.00012227131 -389.23979 0 72300 -389.23979 -389.23979 -3.4792531e-09 -3.7937502e-08 -1.5636216e-07 1.838619e-07 -389.23979 0 72400 -389.23979 -389.23979 1.4954682e-08 1.7270971e-08 1.0961893e-08 1.663118e-08 -389.23979 0 72420 -389.23979 -389.23979 4.4175826e-09 1.1020013e-08 -7.6632939e-09 9.8960289e-09 -389.23979 0 Loop time of 0.494484 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 = -389.239783125 -389.239793829 -389.239793829 Force two-norm initial, final = 0.0217858 2.20613e-11 Force max component initial, final = 0.0181619 1.328e-11 Final line search alpha, max atom move = 1 1.328e-11 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4317 | 0.4317 | 0.4317 | 0.0 | 87.30 Neigh | 0.001786 | 0.001786 | 0.001786 | 0.0 | 0.36 Comm | 0.014426 | 0.014426 | 0.014426 | 0.0 | 2.92 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.12 Other | | 0.04588 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15475 ave 15475 max 15475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15475 Ave neighs/atom = 133.405 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72420 -389.23914 -389.23914 6.0801543 11.140663 2.1908078 4.9089921 -389.23914 0 72492 -389.23915 -389.23915 0.18057216 0.17332114 0.18489425 0.18350109 -389.23915 0 Loop time of 0.0549481 on 1 procs for 72 steps with 116 atoms 101.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239136912 -389.23914714 -389.23914714 Force two-norm initial, final = 0.017546 0.000383772 Force max component initial, final = 0.0134256 0.000222818 Final line search alpha, max atom move = 1 0.000222818 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047568 | 0.047568 | 0.047568 | 0.0 | 86.57 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 1.28 Comm | 0.0016394 | 0.0016394 | 0.0016394 | 0.0 | 2.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.12 Other | | 0.004969 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72492 -389.23864 -389.23864 4.2907002 7.0412264 1.5638341 4.2670402 -389.23864 0 72500 -389.23865 -389.23865 -20.208435 -17.162199 -24.121926 -19.341179 -389.23865 0 72600 -389.23865 -389.23865 -0.032268182 0.032786587 0.0096869199 -0.13927805 -389.23865 0 72700 -389.23865 -389.23865 -0.00027634502 0.00048266348 -0.0012329338 -7.8764719e-05 -389.23865 0 72707 -389.23865 -389.23865 0.00089046954 0.001010656 0.0011064602 0.00055429238 -389.23865 0 Loop time of 0.16831 on 1 procs for 215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.2386438 -389.238653582 -389.238653582 Force two-norm initial, final = 0.0135448 3.03153e-06 Force max component initial, final = 0.00848541 1.33341e-06 Final line search alpha, max atom move = 1 1.33341e-06 Iterations, force evaluations = 215 430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14597 | 0.14597 | 0.14597 | 0.0 | 86.73 Neigh | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.62 Comm | 0.0050387 | 0.0050387 | 0.0050387 | 0.0 | 2.99 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.05 Modify | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.11 Other | | 0.01599 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15459 ave 15459 max 15459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15459 Ave neighs/atom = 133.267 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72707 -389.23831 -389.23831 2.2412698 2.753917 0.57207968 3.3978127 -389.23831 0 72800 -389.23832 -389.23832 0.022406705 -0.20448872 0.20058248 0.071126361 -389.23832 0 72900 -389.23832 -389.23832 -0.27084072 -0.22628268 -0.31520494 -0.27103453 -389.23832 0 73000 -389.23832 -389.23832 0.0025816793 0.0084872545 -0.0016866409 0.00094442422 -389.23832 0 73100 -389.23832 -389.23832 -7.4664022e-08 -3.8164543e-07 1.3544973e-07 2.2203642e-08 -389.23832 0 73200 -389.23832 -389.23832 -1.3428675e-08 -1.5535693e-08 -1.2795896e-08 -1.1954435e-08 -389.23832 0 73300 -389.23832 -389.23832 1.1861113e-09 -9.108493e-09 1.3199687e-08 -5.3286005e-10 -389.23832 0 73372 -389.23832 -389.23832 -3.3396822e-09 -3.1596914e-09 -2.7536515e-09 -4.1057038e-09 -389.23832 0 Loop time of 0.49684 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238307462 -389.238316944 -389.238316944 Force two-norm initial, final = 0.0103982 7.40476e-12 Force max component initial, final = 0.00409473 4.94782e-12 Final line search alpha, max atom move = 1 4.94782e-12 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43199 | 0.43199 | 0.43199 | 0.0 | 86.95 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.42 Comm | 0.01479 | 0.01479 | 0.01479 | 0.0 | 2.98 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.03 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.12 Other | | 0.04725 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73372 -389.23813 -389.23813 0.36575437 -1.3527355 -0.23911503 2.6891136 -389.23813 0 73400 -389.23814 -389.23814 0.30749021 -0.52667385 0.62432072 0.82482376 -389.23814 0 73500 -389.23814 -389.23814 0.67836244 0.83554799 0.9540109 0.24552844 -389.23814 0 73600 -389.23814 -389.23814 0.10833769 0.15130949 0.098470823 0.075232754 -389.23814 0 73700 -389.23814 -389.23814 0.18386288 0.14773926 0.24576113 0.15808826 -389.23814 0 73800 -389.23814 -389.23814 -0.00076777882 -0.00076615157 -0.00058269984 -0.00095448506 -389.23814 0 73900 -389.23814 -389.23814 9.1107167e-07 1.6059051e-06 -2.6568642e-07 1.3929963e-06 -389.23814 0 74000 -389.23814 -389.23814 2.0596775e-08 1.6509806e-08 3.1533342e-08 1.3747178e-08 -389.23814 0 74011 -389.23814 -389.23814 -6.3793232e-09 -8.5516812e-09 -5.8992742e-09 -4.6870143e-09 -389.23814 0 Loop time of 0.481886 on 1 procs for 639 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 = -389.238129616 -389.238138884 -389.238138884 Force two-norm initial, final = 0.00958727 4.38738e-11 Force max component initial, final = 0.00324067 1.03057e-11 Final line search alpha, max atom move = 1 1.03057e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42054 | 0.42054 | 0.42054 | 0.0 | 87.27 Neigh | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.19 Comm | 0.014604 | 0.014604 | 0.014604 | 0.0 | 3.03 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.12 Other | | 0.04517 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74011 -389.23811 -389.23811 -1.5523267 -5.5182742 -1.0551965 1.9164906 -389.23811 0 74100 -389.23812 -389.23812 -0.047455417 -0.093720096 -0.074848281 0.026202125 -389.23812 0 74200 -389.23812 -389.23812 -0.00039114376 -0.0018886492 -0.0018044006 0.0025196186 -389.23812 0 74300 -389.23812 -389.23812 -6.116796e-07 -6.0485231e-07 -4.5674183e-07 -7.7344465e-07 -389.23812 0 74400 -389.23812 -389.23812 -2.8665896e-08 -4.0062363e-08 -2.00963e-08 -2.5839026e-08 -389.23812 0 74500 -389.23812 -389.23812 -2.1745467e-08 -1.9606633e-08 -2.5462743e-08 -2.0167025e-08 -389.23812 0 74600 -389.23812 -389.23812 -2.1040353e-09 -2.073075e-10 8.9329019e-11 -6.1941273e-09 -389.23812 0 74629 -389.23812 -389.23812 3.3420429e-09 1.6501052e-09 6.0532415e-09 2.3227819e-09 -389.23812 0 Loop time of 0.471173 on 1 procs for 618 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 = -389.238109465 -389.238118617 -389.238118617 Force two-norm initial, final = 0.0113867 8.1095e-12 Force max component initial, final = 0.00665009 7.29472e-12 Final line search alpha, max atom move = 1 7.29472e-12 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40927 | 0.40927 | 0.40927 | 0.0 | 86.86 Neigh | 0.0029836 | 0.0029836 | 0.0029836 | 0.0 | 0.63 Comm | 0.014408 | 0.014408 | 0.014408 | 0.0 | 3.06 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.03 Modify | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.11 Other | | 0.04384 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74629 -389.23824 -389.23824 -3.5455723 -9.7993974 -1.8820862 1.0447667 -389.23824 0 74700 -389.23825 -389.23825 0.6657726 0.6666396 0.7293604 0.6013178 -389.23825 0 74800 -389.23825 -389.23825 0.083724858 0.11067472 0.081274867 0.059224988 -389.23825 0 74900 -389.23825 -389.23825 0.005177278 0.0080969518 -0.0019728177 0.0094077 -389.23825 0 75000 -389.23825 -389.23825 0.00022976907 0.00024499024 0.0002538332 0.00019048377 -389.23825 0 75100 -389.23825 -389.23825 -1.7080183e-06 -2.2426511e-06 -1.1610105e-06 -1.7203933e-06 -389.23825 0 75200 -389.23825 -389.23825 -5.9565739e-09 -2.0238521e-08 1.753579e-08 -1.5166991e-08 -389.23825 0 75229 -389.23825 -389.23825 3.5788515e-09 6.3413328e-09 3.5387119e-09 8.565098e-10 -389.23825 0 Loop time of 0.461159 on 1 procs for 600 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238243832 -389.238252972 -389.238252972 Force two-norm initial, final = 0.0150189 9.26562e-12 Force max component initial, final = 0.0118092 7.64194e-12 Final line search alpha, max atom move = 1 7.64194e-12 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40045 | 0.40045 | 0.40045 | 0.0 | 86.84 Neigh | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.44 Comm | 0.014089 | 0.014089 | 0.014089 | 0.0 | 3.06 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.12 Other | | 0.04394 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75229 -389.23853 -389.23853 -5.2078143 -13.555449 -2.7278348 0.65984088 -389.23853 0 75300 -389.23854 -389.23854 0.0025691612 0.0081576347 0.0045596802 -0.0050098313 -389.23854 0 75400 -389.23854 -389.23854 -0.0017786506 -0.0011548802 -0.0028827511 -0.0012983206 -389.23854 0 75500 -389.23854 -389.23854 -3.3363683e-06 1.1051126e-05 -2.9156882e-05 8.0966508e-06 -389.23854 0 75600 -389.23854 -389.23854 -9.9873992e-07 -4.5727353e-06 1.3123148e-06 2.6420075e-07 -389.23854 0 75700 -389.23854 -389.23854 9.5115165e-09 1.8032837e-08 1.3303195e-08 -2.8014832e-09 -389.23854 0 75728 -389.23854 -389.23854 1.0518102e-08 1.6495532e-08 6.9240006e-09 8.1347733e-09 -389.23854 0 Loop time of 0.384495 on 1 procs for 499 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 = -389.238529254 -389.2385384 -389.2385384 Force two-norm initial, final = 0.018936 2.41276e-11 Force max component initial, final = 0.0163355 1.98786e-11 Final line search alpha, max atom move = 1 1.98786e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33269 | 0.33269 | 0.33269 | 0.0 | 86.53 Neigh | 0.003835 | 0.003835 | 0.003835 | 0.0 | 1.00 Comm | 0.011597 | 0.011597 | 0.011597 | 0.0 | 3.02 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.03 Modify | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.11 Other | | 0.03581 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75728 -389.23897 -389.23897 -6.7406684 -17.059422 -3.6071253 0.44454216 -389.23897 0 75800 -389.23898 -389.23898 -0.9831439 -1.232716 0.22084696 -1.9375626 -389.23898 0 75900 -389.23898 -389.23898 -0.25911294 -0.31063944 -0.036546712 -0.43015267 -389.23898 0 76000 -389.23898 -389.23898 -0.10818222 -0.13454656 -0.031659868 -0.15834023 -389.23898 0 76100 -389.23898 -389.23898 -3.4923985e-05 -0.00032415195 -0.00051649537 0.00073587537 -389.23898 0 76200 -389.23898 -389.23898 -1.9616158e-05 2.2228155e-06 -3.4527036e-05 -2.6544253e-05 -389.23898 0 76300 -389.23898 -389.23898 -1.5172663e-10 -6.2232156e-10 2.1826247e-09 -2.0154831e-09 -389.23898 0 76327 -389.23898 -389.23898 1.0294006e-08 9.2274807e-09 9.2068241e-09 1.2447712e-08 -389.23898 0 Loop time of 0.463868 on 1 procs for 599 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 = -389.238966611 -389.238975777 -389.238975777 Force two-norm initial, final = 0.0228662 2.61158e-11 Force max component initial, final = 0.0205578 1.50002e-11 Final line search alpha, max atom move = 1 1.50002e-11 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39902 | 0.39902 | 0.39902 | 0.0 | 86.02 Neigh | 0.0021214 | 0.0021214 | 0.0021214 | 0.0 | 0.46 Comm | 0.013907 | 0.013907 | 0.013907 | 0.0 | 3.00 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.02 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.12 Other | | 0.04817 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76327 -389.23956 -389.23956 -8.4393902 -20.784599 -4.5228493 -0.010722162 -389.23956 0 76400 -389.23957 -389.23957 -0.4442033 -0.30585302 -0.49733115 -0.52942572 -389.23957 0 76500 -389.23957 -389.23957 -0.043160561 -0.072146436 -0.0044581733 -0.052877074 -389.23957 0 76600 -389.23957 -389.23957 -0.0008635201 0.0018075472 -0.0062632194 0.0018651119 -389.23957 0 76700 -389.23957 -389.23957 -2.8903545e-06 -3.9155514e-05 2.981203e-05 6.7241996e-07 -389.23957 0 76712 -389.23957 -389.23957 -5.200789e-07 6.2887613e-06 -6.6685469e-07 -7.1821433e-06 -389.23957 0 Loop time of 0.296982 on 1 procs for 385 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.239556491 -389.239565738 -389.239565738 Force two-norm initial, final = 0.02719 3.39626e-07 Force max component initial, final = 0.0250466 7.40734e-08 Final line search alpha, max atom move = 1 7.40734e-08 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25842 | 0.25842 | 0.25842 | 0.0 | 87.02 Neigh | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.48 Comm | 0.0089803 | 0.0089803 | 0.0089803 | 0.0 | 3.02 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.13 Other | | 0.02769 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76712 -389.2403 -389.2403 -10.270591 -24.677438 -5.4716009 -0.66273466 -389.2403 0 76800 -389.24031 -389.24031 -0.0017099219 0.001310802 0.00091319719 -0.007353765 -389.24031 0 76900 -389.24031 -389.24031 -0.012465928 0.0047174674 -0.018885712 -0.023229538 -389.24031 0 77000 -389.24031 -389.24031 -9.6230914e-06 -0.00016161179 4.8243392e-05 8.4499124e-05 -389.24031 0 77100 -389.24031 -389.24031 2.4551962e-10 3.2266981e-08 -2.3739697e-08 -7.7907249e-09 -389.24031 0 77200 -389.24031 -389.24031 4.119253e-10 -2.1924578e-09 5.1815187e-09 -1.753285e-09 -389.24031 0 77286 -389.24031 -389.24031 2.9322044e-10 1.2884985e-10 3.2080812e-10 4.3000334e-10 -389.24031 0 Loop time of 0.425066 on 1 procs for 574 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.240297863 -389.240307253 -389.240307253 Force two-norm initial, final = 0.0318166 2.0997e-12 Force max component initial, final = 0.0297373 5.18159e-13 Final line search alpha, max atom move = 1 5.18159e-13 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37087 | 0.37087 | 0.37087 | 0.0 | 87.25 Neigh | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.33 Comm | 0.01295 | 0.01295 | 0.01295 | 0.0 | 3.05 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.12 Other | | 0.03923 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77286 -389.24119 -389.24119 -12.212984 -28.688965 -6.4460638 -1.5039229 -389.24119 0 77300 -389.2412 -389.2412 -0.56890576 -2.1891203 -1.9494761 2.4318792 -389.2412 0 77400 -389.2412 -389.2412 0.026113892 0.020686637 0.035393693 0.022261346 -389.2412 0 77435 -389.2412 -389.2412 -0.011766223 -0.040059573 -0.0012317614 0.005992666 -389.2412 0 Loop time of 0.101805 on 1 procs for 149 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.241188363 -389.241197968 -389.241197968 Force two-norm initial, final = 0.0366708 4.97009e-05 Force max component initial, final = 0.0345707 4.82732e-05 Final line search alpha, max atom move = 1 4.82732e-05 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.088327 | 0.088327 | 0.088327 | 0.0 | 86.76 Neigh | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 1.43 Comm | 0.0031276 | 0.0031276 | 0.0031276 | 0.0 | 3.07 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.03 Modify | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.11 Other | | 0.008759 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77435 -389.24222 -389.24222 -14.240071 -32.774031 -7.4433712 -2.5028117 -389.24222 0 77500 -389.24223 -389.24223 -0.57400655 -0.53080148 -0.64054227 -0.55067589 -389.24223 0 77600 -389.24223 -389.24223 -0.00090795306 -0.007995553 -0.0094789064 0.0147506 -389.24223 0 77700 -389.24223 -389.24223 -0.0014576119 -0.0072555345 -0.0032378572 0.0061205559 -389.24223 0 77800 -389.24223 -389.24223 3.1997516e-05 0.00023049708 -0.00019472045 6.0215913e-05 -389.24223 0 77900 -389.24223 -389.24223 8.0034374e-08 3.8565061e-08 1.700701e-07 3.1467958e-08 -389.24223 0 77972 -389.24223 -389.24223 -3.5630343e-09 -4.5411372e-09 -2.5321498e-09 -3.615816e-09 -389.24223 0 Loop time of 0.407094 on 1 procs for 537 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 = -389.242224737 -389.242234633 -389.242234633 Force two-norm initial, final = 0.0416865 9.99928e-12 Force max component initial, final = 0.0394925 5.47214e-12 Final line search alpha, max atom move = 1 5.47214e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35512 | 0.35512 | 0.35512 | 0.0 | 87.23 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.18 Comm | 0.012522 | 0.012522 | 0.012522 | 0.0 | 3.08 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.13 Other | | 0.03812 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77972 -389.2434 -389.2434 -16.263899 -36.699821 -8.4435862 -3.6482912 -389.2434 0 78000 -389.24341 -389.24341 -0.03707621 0.13713484 -0.045515888 -0.20284758 -389.24341 0 78100 -389.24341 -389.24341 0.30106538 0.31305055 0.37926943 0.21087617 -389.24341 0 78200 -389.24341 -389.24341 0.02107067 -0.026013986 -0.0029343306 0.092160326 -389.24341 0 78300 -389.24341 -389.24341 0.01106161 -0.0080383911 0.081815932 -0.04059271 -389.24341 0 78400 -389.24341 -389.24341 -0.00089518285 -0.00097713487 -0.00094473911 -0.00076367457 -389.24341 0 78435 -389.24341 -389.24341 3.8825045e-08 -1.9005912e-06 1.9543796e-06 6.2686752e-08 -389.24341 0 Loop time of 0.366169 on 1 procs for 463 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 = -389.243403348 -389.243413617 -389.243413617 Force two-norm initial, final = 0.0465848 7.75543e-09 Force max component initial, final = 0.0442221 2.35487e-09 Final line search alpha, max atom move = 1 2.35487e-09 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31867 | 0.31867 | 0.31867 | 0.0 | 87.03 Neigh | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.20 Comm | 0.011196 | 0.011196 | 0.011196 | 0.0 | 3.06 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.03 Modify | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.12 Other | | 0.03502 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78435 -389.24472 -389.24472 -18.268283 -40.464224 -9.4458764 -4.8947485 -389.24472 0 78500 -389.24473 -389.24473 0.0010466612 0.0089254043 -0.0047444456 -0.0010409749 -389.24473 0 78600 -389.24473 -389.24473 0.00010141295 -0.0010066097 0.00072891352 0.00058193506 -389.24473 0 78700 -389.24473 -389.24473 -7.1222713e-06 3.0600189e-05 -2.4745852e-05 -2.7221151e-05 -389.24473 0 78800 -389.24473 -389.24473 2.5218639e-05 2.5133418e-05 2.5340645e-05 2.5181854e-05 -389.24473 0 78900 -389.24473 -389.24473 -4.353256e-09 -9.4966043e-10 3.5203251e-08 -4.7313359e-08 -389.24473 0 78971 -389.24473 -389.24473 2.7465554e-09 4.0821654e-09 3.2380372e-09 9.1946371e-10 -389.24473 0 Loop time of 0.453296 on 1 procs for 536 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 = -389.244720722 -389.24473143 -389.24473143 Force two-norm initial, final = 0.0513498 7.94257e-12 Force max component initial, final = 0.0487568 4.91884e-12 Final line search alpha, max atom move = 1 4.91884e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39854 | 0.39854 | 0.39854 | 0.0 | 87.92 Neigh | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.47 Comm | 0.012723 | 0.012723 | 0.012723 | 0.0 | 2.81 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.12 Other | | 0.03926 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78971 -389.24617 -389.24617 -20.182308 -43.900756 -10.45545 -6.1907191 -389.24617 0 79000 -389.24619 -389.24619 -0.39465687 -0.36978011 -0.46800265 -0.34618784 -389.24619 0 79100 -389.24619 -389.24619 0.024137459 0.037489581 0.022275051 0.012647745 -389.24619 0 79200 -389.24619 -389.24619 0.0052465342 0.014107517 -0.032443994 0.03407608 -389.24619 0 79300 -389.24619 -389.24619 -0.0028513836 -0.0027051228 -0.0038093884 -0.0020396396 -389.24619 0 79311 -389.24619 -389.24619 0.00048419642 0.00092564757 0.00033021079 0.00019673091 -389.24619 0 Loop time of 0.272336 on 1 procs for 340 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.246174096 -389.246185281 -389.246185281 Force two-norm initial, final = 0.0557794 1.64018e-06 Force max component initial, final = 0.0528961 1.11534e-06 Final line search alpha, max atom move = 1 1.11534e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23617 | 0.23617 | 0.23617 | 0.0 | 86.72 Neigh | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.27 Comm | 0.0084977 | 0.0084977 | 0.0084977 | 0.0 | 3.12 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.03 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.12 Other | | 0.02652 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79311 -389.24776 -389.24776 -21.785404 -46.816666 -11.421937 -7.1176086 -389.24776 0 79400 -389.24777 -389.24777 -0.11407539 -0.23888555 -0.28895718 0.18561655 -389.24777 0 79500 -389.24777 -389.24777 -1.4894143e-06 -0.00056816609 0.00024144941 0.00032224844 -389.24777 0 79600 -389.24777 -389.24777 -1.1388953e-05 7.663022e-05 -7.2272607e-05 -3.8524473e-05 -389.24777 0 79700 -389.24777 -389.24777 1.159973e-06 1.1297372e-06 1.0006123e-06 1.3495694e-06 -389.24777 0 79772 -389.24777 -389.24777 5.1009367e-09 5.5497328e-09 5.9741085e-09 3.7789689e-09 -389.24777 0 Loop time of 0.351396 on 1 procs for 461 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.247761571 -389.247773063 -389.247773063 Force two-norm initial, final = 0.059553 1.35018e-11 Force max component initial, final = 0.0564078 7.19764e-12 Final line search alpha, max atom move = 1 7.19764e-12 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30652 | 0.30652 | 0.30652 | 0.0 | 87.23 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.21 Comm | 0.010715 | 0.010715 | 0.010715 | 0.0 | 3.05 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.02 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.12 Other | | 0.03294 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79772 -389.24948 -389.24948 -23.132103 -49.086284 -12.352517 -7.9575088 -389.24948 0 79800 -389.24949 -389.24949 -0.37297728 -0.20272097 -1.3350458 0.41883493 -389.24949 0 79900 -389.24949 -389.24949 0.0040898243 0.0083148143 0.0058749456 -0.001920287 -389.24949 0 80000 -389.24949 -389.24949 0.0025074827 0.0026347178 0.0030506029 0.0018371273 -389.24949 0 80100 -389.24949 -389.24949 0.0018881235 0.0015753327 0.0019048967 0.002184141 -389.24949 0 80200 -389.24949 -389.24949 1.1719354e-06 6.789631e-06 -3.1168429e-06 -1.5698197e-07 -389.24949 0 80300 -389.24949 -389.24949 2.2026547e-09 3.1556466e-09 3.3943688e-09 5.7948747e-11 -389.24949 0 80373 -389.24949 -389.24949 -4.6409441e-10 -1.4475308e-09 -6.0577938e-11 1.158255e-10 -389.24949 0 Loop time of 0.497098 on 1 procs for 601 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.249482197 -389.249493944 -389.249493944 Force two-norm initial, final = 0.0625722 2.30236e-12 Force max component initial, final = 0.0591404 1.74406e-12 Final line search alpha, max atom move = 1 1.74406e-12 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43069 | 0.43069 | 0.43069 | 0.0 | 86.64 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.43 Comm | 0.015168 | 0.015168 | 0.015168 | 0.0 | 3.05 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00061202 | 0.00061202 | 0.00061202 | 0.0 | 0.12 Other | | 0.04836 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80373 -389.25134 -389.25134 -24.18154 -50.578732 -13.242383 -8.7235039 -389.25134 0 80400 -389.25135 -389.25135 -0.84534991 -1.4926213 -0.14071704 -0.90271138 -389.25135 0 80500 -389.25135 -389.25135 0.00027046579 -0.0096676908 0.00076703327 0.0097120549 -389.25135 0 80600 -389.25135 -389.25135 5.2953472e-06 -5.022989e-05 -8.0808432e-05 0.00014692436 -389.25135 0 80700 -389.25135 -389.25135 -5.573009e-06 -2.507323e-05 -4.2665997e-05 5.10202e-05 -389.25135 0 80760 -389.25135 -389.25135 -1.0930247e-08 3.6367585e-08 -5.5024797e-08 -1.4133529e-08 -389.25135 0 Loop time of 0.307809 on 1 procs for 387 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 = -389.251337327 -389.251349262 -389.251349262 Force two-norm initial, final = 0.0646888 1.30415e-09 Force max component initial, final = 0.0609364 2.92426e-10 Final line search alpha, max atom move = 1 2.92426e-10 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26679 | 0.26679 | 0.26679 | 0.0 | 86.67 Neigh | 0.0017152 | 0.0017152 | 0.0017152 | 0.0 | 0.56 Comm | 0.0094359 | 0.0094359 | 0.0094359 | 0.0 | 3.07 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.03 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.12 Other | | 0.02941 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80760 -389.25333 -389.25333 -24.870663 -51.170524 -14.076041 -9.3654238 -389.25333 0 80800 -389.25334 -389.25334 -0.073222562 0.10038653 -0.35987261 0.039818394 -389.25334 0 80900 -389.25334 -389.25334 0.0069542376 0.01905047 -0.0023133213 0.0041255646 -389.25334 0 81000 -389.25334 -389.25334 1.3258389e-05 -2.2616455e-05 4.6033686e-05 1.6357937e-05 -389.25334 0 81100 -389.25334 -389.25334 -1.8869859e-07 -1.6270348e-06 1.1361546e-06 -7.5215558e-08 -389.25334 0 81200 -389.25334 -389.25334 -8.2786007e-08 -7.6292785e-08 -9.4946596e-08 -7.7118639e-08 -389.25334 0 81260 -389.25334 -389.25334 6.6529092e-10 5.6624264e-10 1.051212e-09 3.7841812e-10 -389.25334 0 Loop time of 0.378415 on 1 procs for 500 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.253330841 -389.253342861 -389.253342861 Force two-norm initial, final = 0.0657509 6.50324e-12 Force max component initial, final = 0.0616472 1.75891e-12 Final line search alpha, max atom move = 1 1.75891e-12 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32922 | 0.32922 | 0.32922 | 0.0 | 87.00 Neigh | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.38 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 3.07 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.12 Other | | 0.03562 | | | 9.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81260 -389.25547 -389.25547 -25.202318 -50.829565 -14.884662 -9.8927253 -389.25547 0 81300 -389.25548 -389.25548 0.38573513 0.42104285 -0.51712409 1.2532866 -389.25548 0 81400 -389.25548 -389.25548 -0.022327973 -0.078877813 -9.3744586e-05 0.011987639 -389.25548 0 81500 -389.25548 -389.25548 -4.5606315e-05 7.8139099e-05 2.7661595e-06 -0.0002177242 -389.25548 0 81600 -389.25548 -389.25548 8.8176407e-05 7.8896255e-05 7.0993821e-05 0.00011463914 -389.25548 0 81700 -389.25548 -389.25548 -1.2383941e-06 -1.1554403e-06 -1.3177321e-06 -1.2420099e-06 -389.25548 0 81800 -389.25548 -389.25548 2.3560151e-08 1.730357e-08 2.4541201e-08 2.8835682e-08 -389.25548 0 81881 -389.25548 -389.25548 7.2917683e-09 7.139073e-09 9.5227941e-09 5.2134377e-09 -389.25548 0 Loop time of 0.48205 on 1 procs for 621 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.255469364 -389.255481375 -389.255481375 Force two-norm initial, final = 0.0657415 1.63019e-11 Force max component initial, final = 0.0612341 1.14715e-11 Final line search alpha, max atom move = 1 1.14715e-11 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42006 | 0.42006 | 0.42006 | 0.0 | 87.14 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.15 Comm | 0.014684 | 0.014684 | 0.014684 | 0.0 | 3.05 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.03 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.13 Other | | 0.04582 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81881 -389.25776 -389.25776 -25.134943 -49.495961 -15.648693 -10.260176 -389.25776 0 81900 -389.25777 -389.25777 0.12506939 0.11281604 0.41959012 -0.15719799 -389.25777 0 82000 -389.25777 -389.25777 -0.0049028915 0.0055182483 0.024894685 -0.045121608 -389.25777 0 82100 -389.25777 -389.25777 -0.0052525666 -0.013883142 -0.011840318 0.0099657606 -389.25777 0 82200 -389.25777 -389.25777 -0.0024001891 0.046765552 -0.019028731 -0.034937388 -389.25777 0 82300 -389.25777 -389.25777 0.0046220806 0.0048302106 0.0046272166 0.0044088145 -389.25777 0 82361 -389.25777 -389.25777 -7.6975803e-08 -4.460187e-06 5.6163493e-06 -1.3870897e-06 -389.25777 0 Loop time of 0.367926 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.257762476 -389.257774344 -389.257774344 Force two-norm initial, final = 0.0645914 8.90028e-09 Force max component initial, final = 0.0596253 6.76538e-09 Final line search alpha, max atom move = 1 6.76538e-09 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32056 | 0.32056 | 0.32056 | 0.0 | 87.13 Neigh | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.19 Comm | 0.011366 | 0.011366 | 0.011366 | 0.0 | 3.09 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.03 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.12 Other | | 0.03472 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82361 -389.26022 -389.26022 -24.644558 -47.150442 -16.350165 -10.433068 -389.26022 0 82400 -389.26023 -389.26023 -0.081952228 -0.78679372 1.6253238 -1.0843867 -389.26023 0 82500 -389.26023 -389.26023 0.063170579 0.074900592 0.054243242 0.060367904 -389.26023 0 82600 -389.26023 -389.26023 -0.00050100829 -0.0023874263 0.034010097 -0.033125696 -389.26023 0 82700 -389.26023 -389.26023 -0.0072802843 -0.015713976 -0.0015127496 -0.0046141269 -389.26023 0 82800 -389.26023 -389.26023 -7.4613646e-07 1.016735e-07 -9.4970601e-07 -1.3903769e-06 -389.26023 0 82900 -389.26023 -389.26023 6.418007e-09 -7.2913239e-09 2.2646275e-08 3.8990696e-09 -389.26023 0 82919 -389.26023 -389.26023 2.1217875e-09 1.1155709e-08 -2.0036722e-09 -2.7866746e-09 -389.26023 0 Loop time of 0.407282 on 1 procs for 558 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 = -389.260222568 -389.260234146 -389.260234146 Force two-norm initial, final = 0.0622864 1.85549e-11 Force max component initial, final = 0.0567976 1.34384e-11 Final line search alpha, max atom move = 1 1.34384e-11 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35525 | 0.35525 | 0.35525 | 0.0 | 87.22 Neigh | 0.0016823 | 0.0016823 | 0.0016823 | 0.0 | 0.41 Comm | 0.012265 | 0.012265 | 0.012265 | 0.0 | 3.01 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.12 Other | | 0.0375 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82919 -389.26286 -389.26286 -23.746355 -43.840148 -16.992632 -10.406283 -389.26286 0 83000 -389.26288 -389.26288 0.011924167 -0.0053669492 0.033093847 0.0080456047 -389.26288 0 83040 -389.26288 -389.26288 0.049727599 0.045204465 0.06211001 0.041868323 -389.26288 0 Loop time of 0.103651 on 1 procs for 121 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 = -389.262864721 -389.262875872 -389.262875872 Force two-norm initial, final = 0.0589121 0.000107884 Force max component initial, final = 0.052808 7.48117e-05 Final line search alpha, max atom move = 1 7.48117e-05 Iterations, force evaluations = 121 242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089557 | 0.089557 | 0.089557 | 0.0 | 86.40 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.69 Comm | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 3.06 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.02 Modify | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.13 Other | | 0.01006 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83040 -389.2657 -389.2657 -23.047428 -40.677411 -17.524081 -10.940793 -389.2657 0 83100 -389.26572 -389.26572 -1.8112113 -1.6520832 -1.9091252 -1.8724255 -389.26572 0 83200 -389.26572 -389.26572 0.08407901 0.024536982 0.035012907 0.19268714 -389.26572 0 83300 -389.26572 -389.26572 -0.036367429 -0.025800842 -0.04628163 -0.037019814 -389.26572 0 83341 -389.26572 -389.26572 -0.023237771 -0.039660118 0.0097558787 -0.039809074 -389.26572 0 Loop time of 0.231569 on 1 procs for 301 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.265704693 -389.265715874 -389.265715874 Force two-norm initial, final = 0.0559304 8.1429e-05 Force max component initial, final = 0.0489966 4.79489e-05 Final line search alpha, max atom move = 1 4.79489e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20079 | 0.20079 | 0.20079 | 0.0 | 86.71 Neigh | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.63 Comm | 0.0071228 | 0.0071228 | 0.0071228 | 0.0 | 3.08 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.03 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.11 Other | | 0.02188 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83341 -389.26875 -389.26875 -23.196087 -38.969542 -17.709632 -12.909089 -389.26875 0 83400 -389.26876 -389.26876 -0.16177265 -0.12708879 -0.13879742 -0.21943174 -389.26876 0 83500 -389.26876 -389.26876 -0.041891729 0.019015154 -0.074513919 -0.070176422 -389.26876 0 83600 -389.26876 -389.26876 -0.027150467 -0.041383286 -0.056223024 0.016154908 -389.26876 0 83700 -389.26876 -389.26876 1.1825497e-05 0.00036685941 -0.00036571945 3.4336538e-05 -389.26876 0 83800 -389.26876 -389.26876 6.3342126e-06 3.4491695e-06 6.029397e-06 9.5240713e-06 -389.26876 0 83900 -389.26876 -389.26876 -8.4678053e-09 -1.3773173e-07 -1.4882328e-08 1.2721064e-07 -389.26876 0 84000 -389.26876 -389.26876 5.2504259e-09 8.1236887e-09 6.0844997e-09 1.5430893e-09 -389.26876 0 84076 -389.26876 -389.26876 -5.0483927e-09 1.2224029e-08 -8.6364469e-09 -1.873276e-08 -389.26876 0 Loop time of 0.57444 on 1 procs for 735 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 = -389.268748729 -389.268761157 -389.268761157 Force two-norm initial, final = 0.0549585 2.90571e-11 Force max component initial, final = 0.0469377 2.25623e-11 Final line search alpha, max atom move = 1 2.25623e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49947 | 0.49947 | 0.49947 | 0.0 | 86.95 Neigh | 0.0021811 | 0.0021811 | 0.0021811 | 0.0 | 0.38 Comm | 0.017511 | 0.017511 | 0.017511 | 0.0 | 3.05 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.12 Other | | 0.05446 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84076 -389.272 -389.272 -22.085693 -35.479401 -17.632398 -13.145281 -389.272 0 84100 -389.27201 -389.27201 0.049238364 0.13008332 0.17523653 -0.15760476 -389.27201 0 84200 -389.27201 -389.27201 0.011633632 -0.088271766 0.10398546 0.019187207 -389.27201 0 84300 -389.27201 -389.27201 0.012477199 0.010689202 0.019907957 0.0068344371 -389.27201 0 84400 -389.27201 -389.27201 0.00067356597 0.00081634127 0.00055417238 0.00065018425 -389.27201 0 84500 -389.27201 -389.27201 2.4646187e-09 -3.0723474e-06 5.2368707e-06 -2.1571295e-06 -389.27201 0 84600 -389.27201 -389.27201 1.7405173e-09 1.5403517e-09 1.1059027e-09 2.5752976e-09 -389.27201 0 84650 -389.27201 -389.27201 1.3374703e-09 -6.3906696e-10 3.9814962e-09 6.6998164e-10 -389.27201 0 Loop time of 0.433801 on 1 procs for 574 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.271997287 -389.272009605 -389.272009605 Force two-norm initial, final = 0.0514773 5.91141e-12 Force max component initial, final = 0.0427324 4.79522e-12 Final line search alpha, max atom move = 1 4.79522e-12 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37772 | 0.37772 | 0.37772 | 0.0 | 87.07 Neigh | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.33 Comm | 0.01324 | 0.01324 | 0.01324 | 0.0 | 3.05 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.04 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.12 Other | | 0.0407 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84650 -389.27544 -389.27544 -20.395046 -31.138208 -17.522557 -12.524372 -389.27544 0 84700 -389.27545 -389.27545 -0.53301159 -0.51023078 -0.54803386 -0.54077012 -389.27545 0 84800 -389.27545 -389.27545 -0.012437784 -0.043117169 -0.054592397 0.060396214 -389.27545 0 84900 -389.27545 -389.27545 0.003000342 0.0064006405 0.0043086066 -0.001708221 -389.27545 0 85000 -389.27545 -389.27545 0.026083325 0.033946047 0.027581928 0.016722 -389.27545 0 85100 -389.27545 -389.27545 1.8194236e-05 2.3657825e-05 4.5099999e-06 2.6414885e-05 -389.27545 0 85200 -389.27545 -389.27545 -1.7063443e-08 -1.0151492e-08 -2.4463354e-08 -1.6575483e-08 -389.27545 0 85300 -389.27545 -389.27545 -3.5494469e-09 -2.3959173e-09 -3.0652983e-09 -5.187125e-09 -389.27545 0 85400 -389.27545 -389.27545 3.815704e-09 4.2798163e-09 3.582108e-09 3.5851876e-09 -389.27545 0 85430 -389.27545 -389.27545 -1.1755837e-10 1.9559895e-09 1.4622317e-09 -3.7708963e-09 -389.27545 0 Loop time of 0.591519 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.275436063 -389.275447517 -389.275447517 Force two-norm initial, final = 0.0468673 7.53524e-12 Force max component initial, final = 0.0375024 4.54149e-12 Final line search alpha, max atom move = 1 4.54149e-12 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51558 | 0.51558 | 0.51558 | 0.0 | 87.16 Neigh | 0.0014212 | 0.0014212 | 0.0014212 | 0.0 | 0.24 Comm | 0.018279 | 0.018279 | 0.018279 | 0.0 | 3.09 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.03 Modify | 0.00069833 | 0.00069833 | 0.00069833 | 0.0 | 0.12 Other | | 0.05539 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85430 -389.27905 -389.27905 -18.63961 -26.688932 -17.386772 -11.843125 -389.27905 0 85500 -389.27906 -389.27906 -0.049059886 0.06193487 -0.17944236 -0.029672164 -389.27906 0 85600 -389.27906 -389.27906 -0.049112337 -0.049653003 -0.037976108 -0.059707899 -389.27906 0 85700 -389.27906 -389.27906 -0.0094032304 0.022800832 -0.027907106 -0.023103417 -389.27906 0 85800 -389.27906 -389.27906 0.0083015263 0.023343853 -0.00030279414 0.0018635203 -389.27906 0 85900 -389.27906 -389.27906 -1.7208938e-06 -7.0761196e-05 2.1677535e-05 4.392098e-05 -389.27906 0 86000 -389.27906 -389.27906 9.85246e-08 3.8535125e-08 6.4759048e-08 1.9227963e-07 -389.27906 0 86100 -389.27906 -389.27906 3.4833498e-09 5.3306674e-09 1.0896999e-09 4.0296822e-09 -389.27906 0 86108 -389.27906 -389.27906 9.3054307e-09 -7.1013958e-09 2.0024266e-08 1.4993421e-08 -389.27906 0 Loop time of 0.512132 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 = -389.279049726 -389.279060362 -389.279060362 Force two-norm initial, final = 0.0422767 3.14552e-11 Force max component initial, final = 0.0321428 2.41154e-11 Final line search alpha, max atom move = 1 2.41154e-11 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44785 | 0.44785 | 0.44785 | 0.0 | 87.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01561 | 0.01561 | 0.01561 | 0.0 | 3.05 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.03 Modify | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.12 Other | | 0.04793 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 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 : 86108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86108 -389.28282 -389.28282 -16.907864 -22.323962 -17.238525 -11.161105 -389.28282 0 86200 -389.28283 -389.28283 -0.12241598 -0.109489 -0.14462229 -0.11313663 -389.28283 0 86204 -389.28283 -389.28283 -0.0019837634 -0.019760789 0.0076743662 0.0061351329 -389.28283 0 Loop time of 0.071975 on 1 procs for 96 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.282824179 -389.282834079 -389.282834079 Force two-norm initial, final = 0.037972 2.8636e-05 Force max component initial, final = 0.026885 2.37981e-05 Final line search alpha, max atom move = 1 2.37981e-05 Iterations, force evaluations = 96 192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062335 | 0.062335 | 0.062335 | 0.0 | 86.61 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.98 Comm | 0.002234 | 0.002234 | 0.002234 | 0.0 | 3.10 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.05 Modify | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.13 Other | | 0.006576 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86204 -389.28674 -389.28674 -15.161768 -18.145736 -16.927661 -10.411906 -389.28674 0 86300 -389.28675 -389.28675 -0.0076529007 0.0098848562 -0.018774329 -0.01406923 -389.28675 0 86400 -389.28675 -389.28675 -0.032890121 -0.04321818 -0.040847453 -0.014604731 -389.28675 0 86500 -389.28675 -389.28675 -0.0033440195 0.0030753425 -0.0054058699 -0.0077015311 -389.28675 0 86600 -389.28675 -389.28675 -4.1313252e-06 -5.3270316e-06 -2.7076016e-06 -4.3593424e-06 -389.28675 0 86700 -389.28675 -389.28675 -5.565081e-08 -6.4040564e-08 -5.2204137e-08 -5.0707731e-08 -389.28675 0 86769 -389.28675 -389.28675 -5.678631e-08 -1.4270608e-07 -2.1746307e-08 -5.9065457e-09 -389.28675 0 Loop time of 0.42985 on 1 procs for 565 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 = -389.286744769 -389.286753927 -389.286753927 Force two-norm initial, final = 0.0339459 1.7504e-10 Force max component initial, final = 0.0218525 1.71857e-10 Final line search alpha, max atom move = 1 1.71857e-10 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37438 | 0.37438 | 0.37438 | 0.0 | 87.09 Neigh | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.25 Comm | 0.013183 | 0.013183 | 0.013183 | 0.0 | 3.07 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.12 Other | | 0.04059 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86769 -389.2908 -389.2908 -13.540398 -14.277452 -16.612615 -9.7311278 -389.2908 0 86800 -389.2908 -389.2908 0.31123103 1.536644 -0.98919887 0.38624798 -389.2908 0 86900 -389.2908 -389.2908 0.057820423 0.03572951 0.066714361 0.071017397 -389.2908 0 87000 -389.2908 -389.2908 0.037971042 0.0038939941 0.054717642 0.055301489 -389.2908 0 87100 -389.2908 -389.2908 0.0028291629 -0.00044210151 0.0035073899 0.0054222003 -389.2908 0 87200 -389.2908 -389.2908 0.00028037751 0.00021421812 0.00033172585 0.00029518857 -389.2908 0 87257 -389.2908 -389.2908 -4.5522877e-06 -4.9091723e-06 -4.4507504e-06 -4.2969404e-06 -389.2908 0 Loop time of 0.380686 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 = -389.29079573 -389.290804289 -389.290804289 Force two-norm initial, final = 0.0305024 9.52373e-09 Force max component initial, final = 0.0200058 5.91182e-09 Final line search alpha, max atom move = 1 5.91182e-09 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33149 | 0.33149 | 0.33149 | 0.0 | 87.08 Neigh | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.28 Comm | 0.011616 | 0.011616 | 0.011616 | 0.0 | 3.05 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.15 Other | | 0.03586 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87257 -389.29496 -389.29496 -12.129441 -10.915781 -16.311566 -9.1609755 -389.29496 0 87300 -389.29497 -389.29497 0.90953828 0.63253711 1.362052 0.73402577 -389.29497 0 87400 -389.29497 -389.29497 -0.015768806 -0.068117291 0.047718347 -0.026907475 -389.29497 0 87500 -389.29497 -389.29497 0.0071089866 -0.0099408132 0.0022969021 0.028970871 -389.29497 0 87600 -389.29497 -389.29497 0.010362254 0.018426489 -0.0071840758 0.01984435 -389.29497 0 87609 -389.29497 -389.29497 0.0064068953 0.028106692 -0.01453409 0.0056480844 -389.29497 0 Loop time of 0.268867 on 1 procs for 352 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.294960891 -389.294968955 -389.294968955 Force two-norm initial, final = 0.0278092 4.18685e-05 Force max component initial, final = 0.0196428 3.38464e-05 Final line search alpha, max atom move = 1 3.38464e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23432 | 0.23432 | 0.23432 | 0.0 | 87.15 Neigh | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.32 Comm | 0.0081682 | 0.0081682 | 0.0081682 | 0.0 | 3.04 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.11 Other | | 0.02512 | | | 9.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87609 -389.29922 -389.29922 -10.975498 -8.1177897 -16.061833 -8.746872 -389.29922 0 87700 -389.29923 -389.29923 -0.83846991 -0.83074251 -0.4811146 -1.2035526 -389.29923 0 87800 -389.29923 -389.29923 -0.23565414 -0.32886272 -0.16965468 -0.20844502 -389.29923 0 87900 -389.29923 -389.29923 -0.018004632 -0.071541667 -0.0064458985 0.023973669 -389.29923 0 88000 -389.29923 -389.29923 -0.00085428849 -0.0030402557 0.0019373417 -0.0014599515 -389.29923 0 88100 -389.29923 -389.29923 -3.1205696e-05 1.6607595e-06 -5.667147e-05 -3.8606378e-05 -389.29923 0 88200 -389.29923 -389.29923 -3.4776901e-07 7.4370312e-08 -9.3762986e-07 -1.8004748e-07 -389.29923 0 88300 -389.29923 -389.29923 2.7104809e-08 2.658568e-09 1.3728537e-08 6.4927322e-08 -389.29923 0 88377 -389.29923 -389.29923 9.14481e-10 1.0509251e-09 3.1577633e-10 1.3767416e-09 -389.29923 0 Loop time of 0.581228 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.299223217 -389.299230906 -389.299230906 Force two-norm initial, final = 0.025888 2.33267e-12 Force max component initial, final = 0.0193417 1.65785e-12 Final line search alpha, max atom move = 1 1.65785e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50807 | 0.50807 | 0.50807 | 0.0 | 87.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017736 | 0.017736 | 0.017736 | 0.0 | 3.05 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.13 Other | | 0.05457 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15472 ave 15472 max 15472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15472 Ave neighs/atom = 133.379 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 : 88377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88377 -389.30356 -389.30356 -10.113532 -6.0185572 -15.812429 -8.5096094 -389.30356 0 88400 -389.30357 -389.30357 0.41869811 0.71071899 0.94633936 -0.40096403 -389.30357 0 88500 -389.30357 -389.30357 -0.003495463 -0.0053169056 -0.0024950096 -0.0026744739 -389.30357 0 88600 -389.30357 -389.30357 -0.00017357992 -0.00035315669 -2.8067209e-05 -0.00013951587 -389.30357 0 88700 -389.30357 -389.30357 -1.3673062e-05 -3.1695536e-05 3.4850059e-06 -1.2808657e-05 -389.30357 0 88728 -389.30357 -389.30357 -3.1331594e-06 -6.1643537e-06 -1.5243742e-06 -1.7107504e-06 -389.30357 0 Loop time of 0.278805 on 1 procs for 351 steps with 116 atoms 100.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.303564721 -389.30357213 -389.30357213 Force two-norm initial, final = 0.0246328 8.50821e-09 Force max component initial, final = 0.019041 7.42288e-09 Final line search alpha, max atom move = 1 7.42288e-09 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24188 | 0.24188 | 0.24188 | 0.0 | 86.75 Neigh | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.38 Comm | 0.0087922 | 0.0087922 | 0.0087922 | 0.0 | 3.15 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.12 Other | | 0.02667 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88728 -389.30797 -389.30797 -9.5493688 -4.576323 -15.615158 -8.456625 -389.30797 0 88800 -389.30797 -389.30797 0.011539491 0.015560374 0.017686859 0.0013712416 -389.30797 0 88900 -389.30797 -389.30797 0.0011112014 -0.0014046573 -0.0045388799 0.0092771413 -389.30797 0 89000 -389.30797 -389.30797 6.8243568e-06 3.2484901e-05 8.1651945e-06 -2.0177025e-05 -389.30797 0 89100 -389.30797 -389.30797 -1.4056158e-08 5.2761736e-07 5.4229318e-07 -1.112079e-06 -389.30797 0 89200 -389.30797 -389.30797 4.8074137e-09 2.7773776e-09 1.0271452e-08 1.373412e-09 -389.30797 0 89221 -389.30797 -389.30797 -8.8196611e-10 1.2137388e-09 9.4121666e-10 -4.8008538e-09 -389.30797 0 Loop time of 0.441527 on 1 procs for 493 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 = -389.30796632 -389.307973543 -389.307973543 Force two-norm initial, final = 0.0239188 6.61424e-12 Force max component initial, final = 0.0188031 5.78094e-12 Final line search alpha, max atom move = 1 5.78094e-12 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39414 | 0.39414 | 0.39414 | 0.0 | 89.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011421 | 0.011421 | 0.011421 | 0.0 | 2.59 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.10 Other | | 0.03545 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 89221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89221 -389.31241 -389.31241 -9.2946572 -3.8303786 -15.456229 -8.597364 -389.31241 0 89300 -389.31241 -389.31241 -0.12510631 -0.11315984 -0.13255939 -0.1295997 -389.31241 0 89400 -389.31241 -389.31241 -0.029448524 -0.024461359 -0.017965478 -0.045918734 -389.31241 0 89500 -389.31241 -389.31241 -0.0095585218 -0.012444275 -0.0051946813 -0.011036609 -389.31241 0 89600 -389.31241 -389.31241 -5.2543323e-05 0.0017621269 -0.0025734448 0.00065368786 -389.31241 0 89700 -389.31241 -389.31241 5.3887194e-08 -3.3357724e-07 1.5644661e-07 3.3879221e-07 -389.31241 0 89800 -389.31241 -389.31241 -2.8853714e-08 -3.0107107e-08 -1.2195515e-08 -4.4258519e-08 -389.31241 0 89815 -389.31241 -389.31241 3.7517761e-09 -6.373598e-09 3.2692123e-09 1.4359714e-08 -389.31241 0 Loop time of 0.505251 on 1 procs for 594 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 = -389.31240787 -389.312414984 -389.312414984 Force two-norm initial, final = 0.0236152 2.4512e-11 Force max component initial, final = 0.0186115 1.7291e-11 Final line search alpha, max atom move = 1 1.7291e-11 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44533 | 0.44533 | 0.44533 | 0.0 | 88.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014251 | 0.014251 | 0.014251 | 0.0 | 2.82 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.11 Other | | 0.04498 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 89815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89815 -389.31687 -389.31687 -9.3015698 -3.6889951 -15.318977 -8.8967373 -389.31687 0 89900 -389.31688 -389.31688 -0.48422206 -0.4185978 -0.53972689 -0.49434151 -389.31688 0 90000 -389.31688 -389.31688 0.008923637 0.088472265 -0.070182973 0.0084816196 -389.31688 0 90100 -389.31688 -389.31688 0.012399869 0.016497341 0.047886212 -0.027183947 -389.31688 0 90200 -389.31688 -389.31688 0.00030479972 -6.8235566e-05 0.00079302499 0.00018960975 -389.31688 0 90300 -389.31688 -389.31688 -3.8458073e-08 5.4983407e-06 -7.647256e-06 2.0335411e-06 -389.31688 0 90376 -389.31688 -389.31688 1.3499849e-07 1.5429283e-07 1.562786e-07 9.4424053e-08 -389.31688 0 Loop time of 0.494669 on 1 procs for 561 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 = -389.316868167 -389.316875217 -389.316875217 Force two-norm initial, final = 0.0235862 2.88518e-10 Force max component initial, final = 0.0184459 1.88178e-10 Final line search alpha, max atom move = 1 1.88178e-10 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44174 | 0.44174 | 0.44174 | 0.0 | 89.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012696 | 0.012696 | 0.012696 | 0.0 | 2.57 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.10 Other | | 0.03961 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 90376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90376 -389.32132 -389.32132 -8.5291935 -2.0338647 -14.972562 -8.5811542 -389.32132 0 90400 -389.32133 -389.32133 0.37207734 0.26317837 0.44868202 0.40437162 -389.32133 0 90500 -389.32133 -389.32133 5.1857198e-05 0.00063929065 0.0069265675 -0.0074102865 -389.32133 0 90600 -389.32133 -389.32133 0.0015046694 0.0020247639 0.0010563595 0.0014328848 -389.32133 0 90700 -389.32133 -389.32133 1.0267478e-05 1.2838806e-05 1.1165717e-05 6.7979127e-06 -389.32133 0 90800 -389.32133 -389.32133 -2.3718033e-06 -2.5580177e-06 -2.2817675e-06 -2.2756247e-06 -389.32133 0 90900 -389.32133 -389.32133 2.3570115e-09 1.3544664e-09 5.0461345e-09 6.7043349e-10 -389.32133 0 91000 -389.32133 -389.32133 -1.9914496e-11 -8.6093812e-11 -4.0559617e-10 4.3194649e-10 -389.32133 0 91001 -389.32133 -389.32133 4.1132894e-10 9.8146456e-10 2.5422746e-09 -2.2897524e-09 -389.32133 0 Loop time of 0.545339 on 1 procs for 625 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 = -389.321321016 -389.32132764 -389.32132764 Force two-norm initial, final = 0.0226844 4.65321e-12 Force max component initial, final = 0.0180285 3.06115e-12 Final line search alpha, max atom move = 1 3.06115e-12 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44822 | 0.44822 | 0.44822 | 0.0 | 82.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014313 | 0.014313 | 0.014313 | 0.0 | 2.62 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.10 Other | | 0.08213 | | | 15.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 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 : 91001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91001 -389.32573 -389.32573 -7.5827359 -0.12165995 -14.545319 -8.081229 -389.32573 0 91100 -389.32574 -389.32574 0.019997852 0.011928568 0.025711665 0.022353324 -389.32574 0 91200 -389.32574 -389.32574 -0.015470146 -0.017596518 -0.018080242 -0.010733679 -389.32574 0 91300 -389.32574 -389.32574 0.00012451659 -0.00027325642 0.00078032157 -0.00013351539 -389.32574 0 91400 -389.32574 -389.32574 -4.0582181e-05 -5.4317326e-05 -3.0679811e-05 -3.6749405e-05 -389.32574 0 91500 -389.32574 -389.32574 1.5591972e-08 1.6798538e-07 -3.2039186e-08 -8.9170275e-08 -389.32574 0 91600 -389.32574 -389.32574 -3.7473296e-09 4.9283257e-09 -1.1489183e-08 -4.6811316e-09 -389.32574 0 91616 -389.32574 -389.32574 -6.5993641e-09 -4.916885e-09 -7.2129147e-09 -7.6682926e-09 -389.32574 0 Loop time of 0.506124 on 1 procs for 615 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 = -389.325730541 -389.32573664 -389.32573664 Force two-norm initial, final = 0.0217338 3.15865e-11 Force max component initial, final = 0.0175138 9.23324e-12 Final line search alpha, max atom move = 1 9.23324e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4362 | 0.4362 | 0.4362 | 0.0 | 86.18 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.14 Comm | 0.024012 | 0.024012 | 0.024012 | 0.0 | 4.74 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.11 Other | | 0.04454 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91616 -389.33006 -389.33006 -6.9144208 1.1532314 -14.141137 -7.7553568 -389.33006 0 91700 -389.33007 -389.33007 -0.11270368 -0.20530609 -0.074937735 -0.057867207 -389.33007 0 91800 -389.33007 -389.33007 -0.012380741 -0.013060949 -0.0084733854 -0.015607888 -389.33007 0 91900 -389.33007 -389.33007 -0.00077892686 -0.00062161708 -0.00060172382 -0.0011134397 -389.33007 0 92000 -389.33007 -389.33007 -9.8225003e-06 -4.0044221e-08 1.6246897e-06 -3.1052146e-05 -389.33007 0 92100 -389.33007 -389.33007 -2.7586965e-08 -2.5001065e-07 2.5573471e-08 1.4167629e-07 -389.33007 0 92200 -389.33007 -389.33007 -8.2217144e-09 -3.1992331e-08 1.4703465e-08 -7.3762767e-09 -389.33007 0 92250 -389.33007 -389.33007 -3.2983801e-09 -1.0979614e-09 -3.8208497e-09 -4.9763293e-09 -389.33007 0 Loop time of 0.560766 on 1 procs for 634 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 = -389.33005961 -389.330065251 -389.330065251 Force two-norm initial, final = 0.0210862 8.02999e-12 Force max component initial, final = 0.017027 5.99184e-12 Final line search alpha, max atom move = 1 5.99184e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48845 | 0.48845 | 0.48845 | 0.0 | 87.10 Neigh | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.25 Comm | 0.014652 | 0.014652 | 0.014652 | 0.0 | 2.61 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.11 Other | | 0.05553 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92250 -389.33427 -389.33427 -6.4852315 1.85987 -13.752042 -7.563523 -389.33427 0 92300 -389.33428 -389.33428 -0.16554384 -0.13012114 -0.66592702 0.29941665 -389.33428 0 92400 -389.33428 -389.33428 -0.049178789 -0.16006755 -0.097572192 0.11010337 -389.33428 0 92428 -389.33428 -389.33428 -0.023157888 -0.039957911 -0.038422107 0.0089063529 -389.33428 0 Loop time of 0.168361 on 1 procs for 178 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 = -389.334270934 -389.334276153 -389.334276153 Force two-norm initial, final = 0.0205589 0.000107433 Force max component initial, final = 0.0165583 4.81107e-05 Final line search alpha, max atom move = 1 4.81107e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14922 | 0.14922 | 0.14922 | 0.0 | 88.63 Neigh | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.56 Comm | 0.0043697 | 0.0043697 | 0.0043697 | 0.0 | 2.60 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.03 Modify | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.10 Other | | 0.01362 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92428 -389.33833 -389.33833 -6.2625769 2.0546606 -13.414524 -7.4278671 -389.33833 0 92500 -389.33833 -389.33833 -0.093738788 -0.12687654 -0.16753494 0.013195117 -389.33833 0 92600 -389.33833 -389.33833 -0.028312039 -0.060175283 -0.034376702 0.0096158681 -389.33833 0 92700 -389.33833 -389.33833 -0.00064781644 -0.0023027811 -0.00083070656 0.0011900383 -389.33833 0 92800 -389.33833 -389.33833 0.00048033951 0.00062511618 0.00053948695 0.00027641539 -389.33833 0 92900 -389.33833 -389.33833 2.0406078e-06 2.2355037e-06 1.984554e-06 1.9017657e-06 -389.33833 0 92980 -389.33833 -389.33833 -7.3785578e-10 7.6231507e-10 -2.189954e-13 -2.9756634e-09 -389.33833 0 Loop time of 0.475833 on 1 procs for 552 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 = -389.338326713 -389.338331491 -389.338331491 Force two-norm initial, final = 0.0200607 4.93764e-12 Force max component initial, final = 0.0161517 3.58283e-12 Final line search alpha, max atom move = 1 3.58283e-12 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42027 | 0.42027 | 0.42027 | 0.0 | 88.32 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.15 Comm | 0.013054 | 0.013054 | 0.013054 | 0.0 | 2.74 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.11 Other | | 0.04119 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92980 -389.34219 -389.34219 -6.1774813 1.8836341 -13.004956 -7.4111216 -389.34219 0 93000 -389.34219 -389.34219 -0.074593785 -0.22479961 -0.13059501 0.13161326 -389.34219 0 93100 -389.34219 -389.34219 -0.2040245 -0.18967243 -0.15635329 -0.26604778 -389.34219 0 93200 -389.34219 -389.34219 -0.07053469 -0.013149517 -0.049495611 -0.14895894 -389.34219 0 93300 -389.34219 -389.34219 -0.004795966 -0.010911623 0.014796942 -0.018273217 -389.34219 0 93400 -389.34219 -389.34219 0.00028297106 -2.1253623e-05 0.00030851238 0.00056165442 -389.34219 0 93500 -389.34219 -389.34219 -6.0228101e-07 -8.3283868e-07 -4.7858581e-08 -9.2614577e-07 -389.34219 0 93593 -389.34219 -389.34219 2.2233687e-09 -2.2149699e-09 5.0079089e-09 3.877167e-09 -389.34219 0 Loop time of 0.547981 on 1 procs for 613 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 = -389.342188709 -389.342193116 -389.342193116 Force two-norm initial, final = 0.0195076 2.04652e-11 Force max component initial, final = 0.0156584 6.02971e-12 Final line search alpha, max atom move = 1 6.02971e-12 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47101 | 0.47101 | 0.47101 | 0.0 | 85.95 Neigh | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.13 Comm | 0.022607 | 0.022607 | 0.022607 | 0.0 | 4.13 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.10 Other | | 0.05299 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15464 ave 15464 max 15464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15464 Ave neighs/atom = 133.31 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93593 -389.34582 -389.34582 -6.2701959 1.2986354 -12.637531 -7.4716919 -389.34582 0 93600 -389.34582 -389.34582 0.1851417 1.1292503 -0.67185434 0.098029183 -389.34582 0 93700 -389.34582 -389.34582 0.001677196 -0.01299912 0.011928649 0.0061020594 -389.34582 0 93800 -389.34582 -389.34582 4.8298062e-05 -0.00016318667 0.00033294807 -2.4867207e-05 -389.34582 0 93900 -389.34582 -389.34582 -2.6155363e-06 -2.8996124e-06 -2.4801209e-06 -2.4668754e-06 -389.34582 0 93982 -389.34582 -389.34582 1.1597638e-08 9.6650263e-09 1.472578e-08 1.0402107e-08 -389.34582 0 Loop time of 0.347957 on 1 procs for 389 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 = -389.345819027 -389.345823058 -389.345823058 Force two-norm initial, final = 0.0189954 3.01567e-11 Force max component initial, final = 0.0152159 1.77302e-11 Final line search alpha, max atom move = 1 1.77302e-11 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30781 | 0.30781 | 0.30781 | 0.0 | 88.46 Neigh | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.20 Comm | 0.0094447 | 0.0094447 | 0.0094447 | 0.0 | 2.71 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.10 Other | | 0.02958 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93982 -389.34918 -389.34918 -6.4567485 0.47453155 -12.264821 -7.5799562 -389.34918 0 94000 -389.34918 -389.34918 0.79019069 0.93134928 0.72001345 0.71920934 -389.34918 0 94100 -389.34918 -389.34918 -0.029215464 -0.027249212 -0.029488676 -0.030908506 -389.34918 0 94200 -389.34918 -389.34918 -1.4468614e-05 -0.0021217717 0.00057705924 0.0015013066 -389.34918 0 94300 -389.34918 -389.34918 0.00029046311 0.00056860622 0.00077115727 -0.00046837416 -389.34918 0 94400 -389.34918 -389.34918 -2.854145e-06 -3.0323873e-06 -2.8304794e-06 -2.6995684e-06 -389.34918 0 94500 -389.34918 -389.34918 1.1941962e-09 7.4509218e-09 9.3640578e-10 -4.8047391e-09 -389.34918 0 94600 -389.34918 -389.34918 1.0087512e-08 1.7886183e-09 2.1636483e-08 6.8374335e-09 -389.34918 0 94649 -389.34918 -389.34918 6.851259e-10 1.048243e-09 5.7286272e-12 1.0014061e-09 -389.34918 0 Loop time of 0.525953 on 1 procs for 667 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 = -389.349180041 -389.349183706 -389.349183706 Force two-norm initial, final = 0.0185209 3.41017e-12 Force max component initial, final = 0.014767 1.26207e-12 Final line search alpha, max atom move = 1 1.26207e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46573 | 0.46573 | 0.46573 | 0.0 | 88.55 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.13 Comm | 0.01474 | 0.01474 | 0.01474 | 0.0 | 2.80 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.03 Modify | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.11 Other | | 0.04406 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94649 -389.35224 -389.35224 -6.4499571 0.098768812 -11.843986 -7.6046542 -389.35224 0 94700 -389.35224 -389.35224 0.041574391 0.029817799 0.030603643 0.064301732 -389.35224 0 94800 -389.35224 -389.35224 0.025421943 0.016758246 0.022848818 0.036658766 -389.35224 0 94900 -389.35224 -389.35224 0.00053918646 -0.002540801 -0.0011713783 0.0053297386 -389.35224 0 95000 -389.35224 -389.35224 0.00038449159 -4.5903963e-05 -0.00031376407 0.0015131428 -389.35224 0 95100 -389.35224 -389.35224 -1.3308755e-08 -2.0562726e-06 1.3178824e-06 6.9846395e-07 -389.35224 0 95200 -389.35224 -389.35224 -1.6721787e-08 -2.3179863e-08 -3.6975757e-08 9.9902589e-09 -389.35224 0 95202 -389.35224 -389.35224 4.9261635e-08 4.4128895e-08 4.2507003e-08 6.1149009e-08 -389.35224 0 Loop time of 0.492194 on 1 procs for 553 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 = -389.352235899 -389.352239164 -389.352239164 Force two-norm initial, final = 0.0179881 1.05319e-10 Force max component initial, final = 0.0142601 7.36231e-11 Final line search alpha, max atom move = 1 7.36231e-11 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41764 | 0.41764 | 0.41764 | 0.0 | 84.85 Neigh | 0.00071692 | 0.00071692 | 0.00071692 | 0.0 | 0.15 Comm | 0.022962 | 0.022962 | 0.022962 | 0.0 | 4.67 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.11 Other | | 0.05024 | | | 10.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95202 -389.35495 -389.35495 -6.428515 -0.27386788 -11.402421 -7.6092557 -389.35495 0 95300 -389.35496 -389.35496 -0.07321774 -0.092279082 -0.069209507 -0.058164631 -389.35496 0 95400 -389.35496 -389.35496 -0.019818851 -0.025231509 -0.015293312 -0.018931732 -389.35496 0 95500 -389.35496 -389.35496 -0.0023929258 0.0002726871 -0.0043858166 -0.003065648 -389.35496 0 95600 -389.35496 -389.35496 -2.0752103e-05 -6.252571e-05 3.9519012e-06 -3.6825016e-06 -389.35496 0 95700 -389.35496 -389.35496 -1.4952566e-08 -1.5629714e-08 -9.6448676e-09 -1.9583117e-08 -389.35496 0 95718 -389.35496 -389.35496 3.4157889e-08 3.4050753e-08 3.4204962e-08 3.4217952e-08 -389.35496 0 Loop time of 0.428109 on 1 procs for 516 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 = -389.354953091 -389.354955959 -389.354955959 Force two-norm initial, final = 0.017434 7.49553e-11 Force max component initial, final = 0.0137284 4.11979e-11 Final line search alpha, max atom move = 1 4.11979e-11 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36804 | 0.36804 | 0.36804 | 0.0 | 85.97 Neigh | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.17 Comm | 0.012082 | 0.012082 | 0.012082 | 0.0 | 2.82 Output | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 | 0.0 | 0.02 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.12 Other | | 0.04669 | | | 10.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95718 -389.3573 -389.3573 -6.4601102 -0.81666521 -10.952971 -7.6106944 -389.3573 0 95800 -389.3573 -389.3573 -0.024148897 -0.020398928 -0.015676146 -0.036371617 -389.3573 0 95900 -389.3573 -389.3573 -0.031891455 -0.038384904 -0.041189505 -0.016099958 -389.3573 0 96000 -389.3573 -389.3573 -0.00069661525 -0.0010105182 -0.0014844821 0.0004051546 -389.3573 0 96100 -389.3573 -389.3573 -6.749123e-06 -9.7447191e-06 -3.5644797e-06 -6.9381703e-06 -389.3573 0 96200 -389.3573 -389.3573 2.4030928e-07 9.6290459e-07 -3.1694674e-08 -2.1028207e-07 -389.3573 0 96273 -389.3573 -389.3573 -3.3840814e-09 -9.3175577e-09 -3.534274e-09 2.6995875e-09 -389.3573 0 Loop time of 0.491396 on 1 procs for 555 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 = -389.357298898 -389.357301383 -389.357301383 Force two-norm initial, final = 0.0168981 1.25561e-11 Force max component initial, final = 0.0131871 1.12179e-11 Final line search alpha, max atom move = 1 1.12179e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42986 | 0.42986 | 0.42986 | 0.0 | 87.48 Neigh | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.21 Comm | 0.01281 | 0.01281 | 0.01281 | 0.0 | 2.61 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.09 Other | | 0.0471 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15433 ave 15433 max 15433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15433 Ave neighs/atom = 133.043 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96273 -389.35924 -389.35924 -5.774445 -0.026401675 -10.498555 -6.7983778 -389.35924 0 96300 -389.35925 -389.35925 -0.24344295 -0.30880504 -0.13924669 -0.28227712 -389.35925 0 96400 -389.35925 -389.35925 -0.00086337881 0.061066719 -0.027644418 -0.036012438 -389.35925 0 96500 -389.35925 -389.35925 0.015364278 0.014076671 0.014560059 0.017456103 -389.35925 0 96600 -389.35925 -389.35925 -0.0001561657 -0.0013451286 3.7623526e-05 0.00083900801 -389.35925 0 96700 -389.35925 -389.35925 6.0076612e-07 1.1425898e-07 6.7958352e-08 1.620081e-06 -389.35925 0 96757 -389.35925 -389.35925 4.7708198e-09 3.53203e-09 2.1215578e-08 -1.0435149e-08 -389.35925 0 Loop time of 0.425492 on 1 procs for 484 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 = -389.359244511 -389.35924638 -389.35924638 Force two-norm initial, final = 0.0156978 5.31926e-11 Force max component initial, final = 0.0126399 2.55428e-11 Final line search alpha, max atom move = 1 2.55428e-11 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36481 | 0.36481 | 0.36481 | 0.0 | 85.74 Neigh | 0.001029 | 0.001029 | 0.001029 | 0.0 | 0.24 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 2.80 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.11 Other | | 0.0472 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96757 -389.36077 -389.36077 -4.5370248 1.7959518 -10.035035 -5.3719914 -389.36077 0 96800 -389.36077 -389.36077 -0.03931043 -0.028382247 -0.058413537 -0.031135506 -389.36077 0 96900 -389.36077 -389.36077 -0.0028225801 0.0047379778 -0.0087145576 -0.0044911605 -389.36077 0 97000 -389.36077 -389.36077 -0.0049519325 -0.0065867072 -0.0022887782 -0.0059803119 -389.36077 0 97100 -389.36077 -389.36077 -2.9170787e-05 -7.8198009e-05 5.3778536e-06 -1.4692204e-05 -389.36077 0 97200 -389.36077 -389.36077 -2.1011027e-08 -5.2139878e-08 -4.767986e-08 3.6786656e-08 -389.36077 0 97300 -389.36077 -389.36077 -1.0773192e-09 1.1584697e-09 -1.7912842e-11 -4.3725145e-09 -389.36077 0 97400 -389.36077 -389.36077 -2.460235e-09 9.6816089e-10 -1.469026e-09 -6.8798398e-09 -389.36077 0 97402 -389.36077 -389.36077 1.6074243e-09 7.8048886e-10 6.5297728e-10 3.3888066e-09 -389.36077 0 Loop time of 0.563937 on 1 procs for 645 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 = -389.360771747 -389.360772931 -389.360772931 Force two-norm initial, final = 0.0143007 4.67916e-12 Force max component initial, final = 0.0120817 4.07996e-12 Final line search alpha, max atom move = 1 4.07996e-12 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48526 | 0.48526 | 0.48526 | 0.0 | 86.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014836 | 0.014836 | 0.014836 | 0.0 | 2.63 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.11 Other | | 0.06308 | | | 11.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 97402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97402 -389.36187 -389.36187 -3.3152829 3.5450523 -9.5605241 -3.930377 -389.36187 0 97500 -389.36187 -389.36187 -0.36770777 -0.30010542 -0.46102939 -0.3419885 -389.36187 0 97600 -389.36187 -389.36187 -0.0056603342 -0.0051690002 -0.0066286095 -0.0051833928 -389.36187 0 97700 -389.36187 -389.36187 -0.0011481707 -0.001659624 -0.00028600782 -0.0014988803 -389.36187 0 97800 -389.36187 -389.36187 -1.0415825e-06 -5.4428102e-05 5.895521e-05 -7.6518558e-06 -389.36187 0 97900 -389.36187 -389.36187 -2.9865913e-08 -5.8113364e-08 -8.7850674e-08 5.6366297e-08 -389.36187 0 97983 -389.36187 -389.36187 6.7246834e-09 6.7625097e-09 6.8159971e-09 6.5955435e-09 -389.36187 0 Loop time of 0.476942 on 1 procs for 581 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 = -389.361865592 -389.361866256 -389.361866256 Force two-norm initial, final = 0.0133905 2.45389e-11 Force max component initial, final = 0.0115103 8.20614e-12 Final line search alpha, max atom move = 1 8.20614e-12 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42195 | 0.42195 | 0.42195 | 0.0 | 88.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012689 | 0.012689 | 0.012689 | 0.0 | 2.66 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.10 Other | | 0.04171 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 97983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97983 -389.36251 -389.36251 -1.974327 5.4855823 -9.0421234 -2.36644 -389.36251 0 98000 -389.36251 -389.36251 0.043845749 0.039094209 0.046263304 0.046179733 -389.36251 0 98100 -389.36251 -389.36251 0.0053809751 0.0077274431 0.0036847042 0.004730778 -389.36251 0 98200 -389.36251 -389.36251 6.2013587e-06 -7.1286118e-06 1.5889268e-05 9.8434199e-06 -389.36251 0 98246 -389.36251 -389.36251 1.934497e-07 -3.7232485e-07 5.5846526e-07 3.942087e-07 -389.36251 0 Loop time of 0.242328 on 1 procs for 263 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 = -389.362511848 -389.362512157 -389.362512157 Force two-norm initial, final = 0.0131302 2.78195e-09 Force max component initial, final = 0.0108862 6.72365e-10 Final line search alpha, max atom move = 1 6.72365e-10 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20577 | 0.20577 | 0.20577 | 0.0 | 84.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 6.10 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.03 Modify | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.11 Other | | 0.02146 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15418 ave 15418 max 15418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15418 Ave neighs/atom = 132.914 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 : 98246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98246 -389.3627 -389.3627 -0.58074736 7.4720123 -8.4945741 -0.71968021 -389.3627 0 98300 -389.3627 -389.3627 0.00086437555 0.0023073887 0.020647753 -0.020362015 -389.3627 0 98400 -389.3627 -389.3627 -2.1668878e-05 -3.5033911e-05 -5.4955313e-05 2.4982589e-05 -389.3627 0 98500 -389.3627 -389.3627 4.7600039e-07 7.5190867e-07 3.2999222e-07 3.4610029e-07 -389.3627 0 98600 -389.3627 -389.3627 1.2001052e-08 1.7056584e-08 8.4099688e-09 1.0536604e-08 -389.3627 0 98608 -389.3627 -389.3627 8.6243694e-09 1.5931016e-08 2.9412707e-09 7.0008215e-09 -389.3627 0 Loop time of 0.291728 on 1 procs for 362 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 = -389.362696323 -389.362696469 -389.362696469 Force two-norm initial, final = 0.0136544 2.38285e-11 Force max component initial, final = 0.0102269 1.91796e-11 Final line search alpha, max atom move = 1 1.91796e-11 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25989 | 0.25989 | 0.25989 | 0.0 | 89.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075572 | 0.0075572 | 0.0075572 | 0.0 | 2.59 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.10 Other | | 0.02392 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15419 ave 15419 max 15419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15419 Ave neighs/atom = 132.922 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:01:16 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61363 5.72757 7.01481 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55985 -388.55985 1656.8023 -418.15735 -418.15735 5806.7215 -388.55985 0 100 -389.23317 -389.23317 -152.04688 -122.23699 -122.23712 -211.66654 -389.23317 0 200 -389.24205 -389.24205 79.115714 97.994476 97.994496 41.35817 -389.24205 0 300 -389.24456 -389.24456 113.17549 133.13392 133.13392 73.258629 -389.24456 0 400 -389.24918 -389.24918 5.4268275 -4.3974095 -4.3973839 25.075276 -389.24918 0 500 -389.24958 -389.24958 2.1520661 0.91741999 0.91837466 4.6204036 -389.24958 0 600 -389.24963 -389.24963 6.2481005 5.1977909 5.9889641 7.5575463 -389.24963 0 700 -389.24963 -389.24963 -0.014022981 -0.024156778 0.032633267 -0.050545433 -389.24963 0 800 -389.24963 -389.24963 0.036603112 0.02181274 0.092218794 -0.0042221976 -389.24963 0 900 -389.24963 -389.24963 3.1931505e-06 -1.3733132e-05 4.3226805e-05 -1.9914222e-05 -389.24963 0 1000 -389.24963 -389.24963 8.4462788e-08 4.2113831e-07 2.8883763e-08 -1.966337e-07 -389.24963 0 1100 -389.24963 -389.24963 -6.9856985e-09 -2.9305404e-08 1.7003274e-08 -8.6549659e-09 -389.24963 0 1200 -389.24963 -389.24963 6.679494e-10 3.3801236e-09 -6.5016021e-10 -7.2611517e-10 -389.24963 0 1269 -389.24963 -389.24963 -2.808813e-09 -6.1577782e-09 -2.988933e-09 7.2027226e-10 -389.24963 0 Loop time of 1.29906 on 1 procs for 1269 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 = -388.559849319 -389.249633748 -389.249633748 Force two-norm initial, final = 7.73655 8.59709e-12 Force max component initial, final = 6.98209 7.44023e-12 Final line search alpha, max atom move = 1 7.44023e-12 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80418 | 0.80418 | 0.80418 | 0.0 | 61.90 Neigh | 0.3446 | 0.3446 | 0.3446 | 0.0 | 26.53 Comm | 0.053249 | 0.053249 | 0.053249 | 0.0 | 4.10 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09681 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15469 ave 15469 max 15469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15469 Ave neighs/atom = 133.353 Neighbor list builds = 827 Dangerous builds = 727 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 -389.18159 -389.18159 -1586.5303 -1264.6802 -1241.8861 -2253.0247 -389.18159 0 1300 -389.49531 -389.49531 -630.46321 -781.6654 -600.38122 -509.343 -389.49531 0 1400 -389.60252 -389.60252 32.605472 75.801901 47.157522 -25.143006 -389.60252 0 1500 -389.61985 -389.61985 90.152175 68.085575 72.277224 130.09373 -389.61985 0 1600 -389.62532 -389.62532 15.529127 2.3700921 29.494704 14.722584 -389.62532 0 1700 -389.62678 -389.62678 10.414182 21.024642 12.713473 -2.495569 -389.62678 0 1800 -389.62693 -389.62693 -0.099308562 -0.48241691 -0.23371574 0.41820696 -389.62693 0 1900 -389.62693 -389.62693 0.071932199 -0.05914097 -0.093185403 0.36812297 -389.62693 0 2000 -389.62694 -389.62694 -0.025118803 -0.10224178 0.046627148 -0.019741782 -389.62694 0 2100 -389.62694 -389.62694 -0.040412233 -0.23078848 -0.079854234 0.18940601 -389.62694 0 2200 -389.62694 -389.62694 -0.031492478 -0.20127415 0.028026761 0.078769957 -389.62694 0 2300 -389.62694 -389.62694 -0.029721557 -0.085089848 0.090385039 -0.094459863 -389.62694 0 2397 -389.62694 -389.62694 0.0085397429 0.0061875962 0.0075921612 0.011839471 -389.62694 0 Loop time of 0.977685 on 1 procs for 1128 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.181590974 -389.626936671 -389.626936671 Force two-norm initial, final = 3.62816 2.83259e-05 Force max component initial, final = 2.72112 1.42994e-05 Final line search alpha, max atom move = 1 1.42994e-05 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69518 | 0.69518 | 0.69518 | 0.0 | 71.11 Neigh | 0.15926 | 0.15926 | 0.15926 | 0.0 | 16.29 Comm | 0.037495 | 0.037495 | 0.037495 | 0.0 | 3.84 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08554 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 408 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2397 -389.29172 -389.29172 859.60771 116.08199 412.89514 2049.846 -389.29172 0 2400 -389.29568 -389.29568 925.56132 720.36517 889.10693 1167.2119 -389.29568 0 2500 -389.33167 -389.33167 -11.570868 -18.880093 -6.8162675 -9.0162434 -389.33167 0 2600 -389.33181 -389.33181 -4.1838733 -9.3361066 -5.9059177 2.6904044 -389.33181 0 2700 -389.33182 -389.33182 3.6648087 6.1223848 4.1150504 0.756991 -389.33182 0 2800 -389.33182 -389.33182 -0.033366097 -2.11932 0.95804756 1.0611741 -389.33182 0 2900 -389.33182 -389.33182 0.21180172 -0.053051005 0.18078545 0.5076707 -389.33182 0 3000 -389.33182 -389.33182 -0.035147351 0.076023867 0.17403067 -0.35549659 -389.33182 0 3100 -389.33182 -389.33182 -0.01561521 -0.30819207 -0.064874626 0.32622107 -389.33182 0 3200 -389.33182 -389.33182 -0.004230449 0.0037582836 -0.0035801598 -0.012869471 -389.33182 0 3300 -389.33182 -389.33182 0.00054942507 0.00049781758 0.00062990689 0.00052055073 -389.33182 0 3354 -389.33182 -389.33182 -7.0359859e-05 -7.149465e-05 -6.8017412e-05 -7.1567517e-05 -389.33182 0 Loop time of 0.847219 on 1 procs for 957 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.291715655 -389.331822278 -389.331822278 Force two-norm initial, final = 2.54803 1.4687e-07 Force max component initial, final = 2.46579 8.61858e-08 Final line search alpha, max atom move = 1 8.61858e-08 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66471 | 0.66471 | 0.66471 | 0.0 | 78.46 Neigh | 0.076372 | 0.076372 | 0.076372 | 0.0 | 9.01 Comm | 0.029438 | 0.029438 | 0.029438 | 0.0 | 3.47 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.11 Other | | 0.0756 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 182 Dangerous builds = 101 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3354 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3354 -389.33178 -389.33178 -4.5328278 -16.975485 -6.3272049 9.7042069 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3354 -389.33178 -389.33178 -4.5328278 -16.975485 -6.3272049 9.7042069 -389.33178 0 3400 -389.33179 -389.33179 -0.82484198 -0.80364425 -0.80968529 -0.86119639 -389.33179 0 3500 -389.33179 -389.33179 -0.0015777955 -0.0016357809 -0.0017137644 -0.0013838412 -389.33179 0 3600 -389.33179 -389.33179 7.1594209e-05 6.9810984e-05 6.9996987e-05 7.4974655e-05 -389.33179 0 3700 -389.33179 -389.33179 -3.8504605e-09 3.7425645e-08 -1.540266e-08 -3.3574367e-08 -389.33179 0 3800 -389.33179 -389.33179 3.9648855e-09 6.9042254e-09 3.7645956e-09 1.2258356e-09 -389.33179 0 3900 -389.33179 -389.33179 9.136329e-10 8.9513693e-10 1.583986e-09 2.6177577e-10 -389.33179 0 3903 -389.33179 -389.33179 -8.9427387e-09 -3.9754234e-09 -2.6104948e-08 3.2521554e-09 -389.33179 0 Loop time of 0.415703 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 = -389.331784787 -389.331786559 -389.331786559 Force two-norm initial, final = 0.0251425 3.22139e-11 Force max component initial, final = 0.0204546 3.14551e-11 Final line search alpha, max atom move = 1 3.14551e-11 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36029 | 0.36029 | 0.36029 | 0.0 | 86.67 Neigh | 0.0021908 | 0.0021908 | 0.0021908 | 0.0 | 0.53 Comm | 0.013147 | 0.013147 | 0.013147 | 0.0 | 3.16 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.02 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.12 Other | | 0.03949 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3903 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3903 -389.3318 -389.3318 -4.7577593 -16.561031 -6.289389 8.5771426 -389.3318 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3903 -389.3318 -389.3318 -4.7577593 -16.561031 -6.289389 8.5771426 -389.3318 0 4000 -389.3318 -389.3318 -0.085881565 -0.082031934 -0.080083229 -0.09552953 -389.3318 0 4018 -389.3318 -389.3318 0.038193322 0.043882153 0.039592893 0.031104921 -389.3318 0 Loop time of 0.0858781 on 1 procs for 115 steps with 116 atoms 102.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331796027 -389.331797796 -389.331797796 Force two-norm initial, final = 0.0241361 8.66143e-05 Force max component initial, final = 0.0199551 5.28764e-05 Final line search alpha, max atom move = 1 5.28764e-05 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0736 | 0.0736 | 0.0736 | 0.0 | 85.70 Neigh | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 1.71 Comm | 0.0027738 | 0.0027738 | 0.0027738 | 0.0 | 3.23 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.02 Modify | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.10 Other | | 0.007929 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4018 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4018 -389.33179 -389.33179 2.4469955 8.2754657 3.1850015 -4.1194809 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4018 -389.33179 -389.33179 2.4469955 8.2754657 3.1850015 -4.1194809 -389.33179 0 4100 -389.33179 -389.33179 0.00059457037 0.0006505751 -0.00071727787 0.0018504139 -389.33179 0 4200 -389.33179 -389.33179 4.0152209e-06 1.2833203e-05 -4.6962117e-07 -3.1791905e-07 -389.33179 0 4300 -389.33179 -389.33179 1.1710618e-08 -2.7039001e-08 1.132838e-07 -5.111294e-08 -389.33179 0 4352 -389.33179 -389.33179 2.4274118e-08 2.4075161e-08 2.5151928e-08 2.3595265e-08 -389.33179 0 Loop time of 0.239448 on 1 procs for 334 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 = -389.331785775 -389.331786221 -389.331786221 Force two-norm initial, final = 0.0119955 5.10076e-11 Force max component initial, final = 0.0099714 3.03065e-11 Final line search alpha, max atom move = 1 3.03065e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20805 | 0.20805 | 0.20805 | 0.0 | 86.89 Neigh | 0.0014632 | 0.0014632 | 0.0014632 | 0.0 | 0.61 Comm | 0.0075305 | 0.0075305 | 0.0075305 | 0.0 | 3.14 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.02 Modify | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.11 Other | | 0.02208 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4352 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4352 -389.33179 -389.33179 2.3542312 8.3370652 3.1555123 -4.4298839 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4352 -389.33179 -389.33179 2.3542312 8.3370652 3.1555123 -4.4298839 -389.33179 0 4400 -389.33179 -389.33179 -0.018993925 -0.024137507 -0.013599234 -0.019245035 -389.33179 0 4500 -389.33179 -389.33179 -0.0011990797 -0.0040818787 0.0012919492 -0.0008073095 -389.33179 0 4600 -389.33179 -389.33179 1.0795298e-05 -1.9450808e-06 -1.2592452e-05 4.6923425e-05 -389.33179 0 4700 -389.33179 -389.33179 5.8769302e-05 6.8347939e-05 4.7324913e-05 6.0635055e-05 -389.33179 0 4800 -389.33179 -389.33179 6.6576154e-09 -1.00686e-08 2.2516707e-08 7.5247396e-09 -389.33179 0 4826 -389.33179 -389.33179 -8.6077745e-09 -6.9178584e-09 -9.026693e-09 -9.8787722e-09 -389.33179 0 Loop time of 0.358226 on 1 procs for 474 steps with 116 atoms 100.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331786117 -389.33178656 -389.33178656 Force two-norm initial, final = 0.0121992 2.14452e-11 Force max component initial, final = 0.0100457 1.19035e-11 Final line search alpha, max atom move = 1 1.19035e-11 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31106 | 0.31106 | 0.31106 | 0.0 | 86.83 Neigh | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.41 Comm | 0.01128 | 0.01128 | 0.01128 | 0.0 | 3.15 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.03 Modify | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.12 Other | | 0.03386 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4826 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4826 -389.33178 -389.33178 -1.1694655 -4.1799791 -1.5780003 2.2495829 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4826 -389.33178 -389.33178 -1.1694655 -4.1799791 -1.5780003 2.2495829 -389.33178 0 4900 -389.33178 -389.33178 -0.018019105 -0.013704399 -0.019243402 -0.021109514 -389.33178 0 5000 -389.33178 -389.33178 1.3928484e-05 4.4890751e-05 -7.3591647e-05 7.0486349e-05 -389.33178 0 5100 -389.33178 -389.33178 4.5253188e-07 1.348517e-06 4.7599986e-08 -3.852135e-08 -389.33178 0 5200 -389.33178 -389.33178 1.0321983e-09 -1.4630557e-09 1.0167333e-09 3.5429172e-09 -389.33178 0 5208 -389.33178 -389.33178 -5.1922542e-09 -1.561623e-08 -1.1481791e-08 1.1521258e-08 -389.33178 0 Loop time of 0.286275 on 1 procs for 382 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331784801 -389.331784912 -389.331784912 Force two-norm initial, final = 0.00612861 2.76653e-11 Force max component initial, final = 0.00503663 1.88167e-11 Final line search alpha, max atom move = 1 1.88167e-11 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24981 | 0.24981 | 0.24981 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090127 | 0.0090127 | 0.0090127 | 0.0 | 3.15 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.03 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.12 Other | | 0.02703 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5208 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5208 -389.33179 -389.33179 -1.1833954 -4.1547677 -1.574859 2.1794405 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5208 -389.33179 -389.33179 -1.1833954 -4.1547677 -1.574859 2.1794405 -389.33179 0 5300 -389.33179 -389.33179 0.0048342545 0.0042970115 0.0049897975 0.0052159544 -389.33179 0 5400 -389.33179 -389.33179 4.9624793e-07 -3.434692e-05 3.8615566e-05 -2.779902e-06 -389.33179 0 5500 -389.33179 -389.33179 -5.9392878e-08 -8.7215083e-08 -8.5154166e-09 -8.2448133e-08 -389.33179 0 5600 -389.33179 -389.33179 -8.9253216e-09 3.7958738e-08 -2.6918907e-08 -3.7815796e-08 -389.33179 0 5700 -389.33179 -389.33179 -2.2902454e-09 1.0507416e-08 -5.8610081e-09 -1.1517144e-08 -389.33179 0 5743 -389.33179 -389.33179 2.0653454e-09 1.3516104e-09 4.1130092e-09 7.3141669e-10 -389.33179 0 Loop time of 0.387617 on 1 procs for 535 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33178611 -389.331786221 -389.331786221 Force two-norm initial, final = 0.00606693 5.78356e-12 Force max component initial, final = 0.00500625 4.95593e-12 Final line search alpha, max atom move = 1 4.95593e-12 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33886 | 0.33886 | 0.33886 | 0.0 | 87.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012071 | 0.012071 | 0.012071 | 0.0 | 3.11 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.12 Other | | 0.03613 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5743 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5743 -389.33179 -389.33179 0.59387536 2.0743771 0.787804 -1.080555 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5743 -389.33179 -389.33179 0.59387536 2.0743771 0.787804 -1.080555 -389.33179 0 5754 -389.33179 -389.33179 -0.0022068717 -0.00067761931 -0.0028593108 -0.0030836851 -389.33179 0 Loop time of 0.00805902 on 1 procs for 11 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 = -389.331785168 -389.331785194 -389.331785194 Force two-norm initial, final = 0.00302607 3.65424e-05 Force max component initial, final = 0.0024995 8.59121e-06 Final line search alpha, max atom move = 1 8.59121e-06 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0070748 | 0.0070748 | 0.0070748 | 0.0 | 87.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.0729e-05 | 1.0729e-05 | 1.0729e-05 | 0.0 | 0.13 Other | | 0.0007291 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5754 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5754 -389.33178 -389.33178 0.58757528 2.0801267 0.78491896 -1.1023199 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5754 -389.33178 -389.33178 0.58757528 2.0801267 0.78491896 -1.1023199 -389.33178 0 5800 -389.33178 -389.33178 0.0030919272 -0.010137361 0.067651553 -0.04823841 -389.33178 0 5900 -389.33178 -389.33178 -0.00080633454 -0.00068484453 -0.00090227248 -0.0008318866 -389.33178 0 6000 -389.33178 -389.33178 -9.4944493e-08 -6.667945e-06 1.1601384e-06 5.2229731e-06 -389.33178 0 6100 -389.33178 -389.33178 3.115556e-08 2.7153345e-08 4.6895317e-08 1.9418019e-08 -389.33178 0 6200 -389.33178 -389.33178 1.0073475e-08 6.6305788e-09 1.2460275e-08 1.1129571e-08 -389.33178 0 6265 -389.33178 -389.33178 1.0437294e-09 9.0323863e-10 1.8425426e-09 3.8540685e-10 -389.33178 0 Loop time of 0.393319 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 = -389.331784881 -389.331784912 -389.331784912 Force two-norm initial, final = 0.00303866 2.64569e-12 Force max component initial, final = 0.00250643 2.22015e-12 Final line search alpha, max atom move = 1 2.22015e-12 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34303 | 0.34303 | 0.34303 | 0.0 | 87.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012239 | 0.012239 | 0.012239 | 0.0 | 3.11 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.12 Other | | 0.03749 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6265 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6265 -389.33179 -389.33179 0.58676426 2.08701 0.78881843 -1.1155356 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6265 -389.33179 -389.33179 0.58676426 2.08701 0.78881843 -1.1155356 -389.33179 0 6300 -389.33179 -389.33179 0.0022947445 -0.00054553468 -0.0079413664 0.015371135 -389.33179 0 6400 -389.33179 -389.33179 8.2828233e-08 -2.1573374e-06 -3.1489288e-06 5.5547509e-06 -389.33179 0 6500 -389.33179 -389.33179 1.1335773e-07 1.2435604e-07 1.4703e-07 6.8687149e-08 -389.33179 0 6503 -389.33179 -389.33179 -1.1161168e-07 -9.1752835e-08 -1.306667e-07 -1.1241549e-07 -389.33179 0 Loop time of 0.176533 on 1 procs for 238 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.33178534 -389.331785367 -389.331785367 Force two-norm initial, final = 0.00305661 2.38069e-10 Force max component initial, final = 0.00251472 1.57446e-10 Final line search alpha, max atom move = 1 1.57446e-10 Iterations, force evaluations = 238 476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15419 | 0.15419 | 0.15419 | 0.0 | 87.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054641 | 0.0054641 | 0.0054641 | 0.0 | 3.10 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.03 Modify | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.13 Other | | 0.0166 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6503 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6503 -389.33179 -389.33179 -0.29341755 -1.0448601 -0.39435817 0.55896563 -389.33179 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6503 -389.33179 -389.33179 -0.29341755 -1.0448601 -0.39435817 0.55896563 -389.33179 0 6600 -389.33179 -389.33179 5.1305532e-06 6.6680111e-05 -6.5366853e-06 -4.4751766e-05 -389.33179 0 6700 -389.33179 -389.33179 4.5838017e-08 1.3306464e-06 -9.7999871e-07 -2.1313365e-07 -389.33179 0 6800 -389.33179 -389.33179 -2.0943083e-08 -2.3922915e-08 -3.7797107e-09 -3.5126622e-08 -389.33179 0 6860 -389.33179 -389.33179 -3.3106944e-09 -8.6004444e-10 -3.6664716e-09 -5.4055671e-09 -389.33179 0 Loop time of 0.257736 on 1 procs for 357 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 = -389.33178504 -389.331785047 -389.331785047 Force two-norm initial, final = 0.00153026 8.06662e-12 Force max component initial, final = 0.001259 6.51338e-12 Final line search alpha, max atom move = 1 6.51338e-12 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22505 | 0.22505 | 0.22505 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0079947 | 0.0079947 | 0.0079947 | 0.0 | 3.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.02 Modify | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.13 Other | | 0.0243 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6860 -389.33178 -389.33178 -0.29329188 -1.0420372 -0.39430268 0.5564642 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6860 -389.33178 -389.33178 -0.29329188 -1.0420372 -0.39430268 0.5564642 -389.33178 0 6900 -389.33178 -389.33178 -0.01129382 -0.02490444 -0.029694602 0.020717581 -389.33178 0 7000 -389.33178 -389.33178 -7.4598396e-06 1.1634655e-05 -3.1711736e-05 -2.3024379e-06 -389.33178 0 7100 -389.33178 -389.33178 -2.2264624e-08 -1.7818287e-08 -2.4832741e-08 -2.4142843e-08 -389.33178 0 7200 -389.33178 -389.33178 -7.475103e-09 -1.0166159e-08 -1.1185356e-09 -1.1140614e-08 -389.33178 0 7201 -389.33178 -389.33178 4.0535177e-09 3.9721348e-09 5.9601638e-09 2.2282546e-09 -389.33178 0 Loop time of 0.251812 on 1 procs for 341 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331784905 -389.331784912 -389.331784912 Force two-norm initial, final = 0.00152612 1.35344e-11 Force max component initial, final = 0.00125559 7.18165e-12 Final line search alpha, max atom move = 1 7.18165e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21973 | 0.21973 | 0.21973 | 0.0 | 87.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078232 | 0.0078232 | 0.0078232 | 0.0 | 3.11 Output | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 0.03 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.13 Other | | 0.02385 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7201 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7201 -389.33178 -389.33178 -0.2943866 -1.0410338 -0.3940421 0.55191611 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7201 -389.33178 -389.33178 -0.2943866 -1.0410338 -0.3940421 0.55191611 -389.33178 0 7300 -389.33178 -389.33178 6.9881135e-05 0.00013826792 -1.2151082e-05 8.3526571e-05 -389.33178 0 7400 -389.33178 -389.33178 -3.3381148e-09 -8.4668381e-08 6.8355846e-08 6.2981905e-09 -389.33178 0 7456 -389.33178 -389.33178 9.9064951e-09 -1.3149304e-08 5.4399018e-09 3.7428887e-08 -389.33178 0 Loop time of 0.20643 on 1 procs for 255 steps with 116 atoms 100.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331784954 -389.331784961 -389.331784961 Force two-norm initial, final = 0.00152272 4.8733e-11 Force max component initial, final = 0.00125438 4.50995e-11 Final line search alpha, max atom move = 1 4.50995e-11 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17928 | 0.17928 | 0.17928 | 0.0 | 86.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064898 | 0.0064898 | 0.0064898 | 0.0 | 3.14 Output | 4.0293e-05 | 4.0293e-05 | 4.0293e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.16 Other | | 0.02028 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7456 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7456 -389.33178 -389.33178 0.14742801 0.52051843 0.19699218 -0.27522657 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7456 -389.33178 -389.33178 0.14742801 0.52051843 0.19699218 -0.27522657 -389.33178 0 7500 -389.33178 -389.33178 -0.00014200753 0.00015932507 2.0922617e-05 -0.00060627027 -389.33178 0 7600 -389.33178 -389.33178 -8.2881948e-05 -8.705201e-05 -8.1477218e-05 -8.0116617e-05 -389.33178 0 7700 -389.33178 -389.33178 3.7101426e-08 3.1351063e-08 4.0791942e-08 3.9161273e-08 -389.33178 0 7779 -389.33178 -389.33178 2.5344887e-09 1.4885447e-09 1.8378323e-09 4.2770891e-09 -389.33178 0 Loop time of 0.228995 on 1 procs for 323 steps with 116 atoms 101.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.331784912 -389.331784913 -389.331784913 Force two-norm initial, final = 0.00076099 6.64799e-12 Force max component initial, final = 0.000627194 5.15364e-12 Final line search alpha, max atom move = 1 5.15364e-12 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20007 | 0.20007 | 0.20007 | 0.0 | 87.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071192 | 0.0071192 | 0.0071192 | 0.0 | 3.11 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.13 Other | | 0.02147 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7779 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7779 -389.33178 -389.33178 0.14695341 0.52050235 0.19709226 -0.27673436 -389.33178 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: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7779 -389.33178 -389.33178 0.14695341 0.52050235 0.19709226 -0.27673436 -389.33178 0 7800 -389.33178 -389.33178 0.00087989727 -9.8830143e-05 0.0006437852 0.0020947367 -389.33178 0 7900 -389.33178 -389.33178 2.7857669e-05 0.00010931729 4.5188159e-05 -7.0932438e-05 -389.33178 0 8000 -389.33178 -389.33178 -1.6188954e-08 2.533178e-07 -3.3988187e-07 3.7997207e-08 -389.33178 0 8073 -389.33178 -389.33178 -9.8286727e-09 -7.4327544e-09 -8.4232525e-09 -1.3630011e-08 -389.33178 0 Loop time of 0.215336 on 1 procs for 294 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 = -389.33178491 -389.331784912 -389.331784912 Force two-norm initial, final = 0.000761761 2.31372e-11 Force max component initial, final = 0.000627174 1.64234e-11 Final line search alpha, max atom move = 1 1.64234e-11 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18754 | 0.18754 | 0.18754 | 0.0 | 87.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006743 | 0.006743 | 0.006743 | 0.0 | 3.13 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.03 Modify | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.10 Other | | 0.02076 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15480 Ave neighs/atom = 133.448 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 0 0) to (4.96022 2.86379 135.62) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.61363 5.72757 7.01481 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -388.55985 -388.55985 1656.8023 -418.15735 -418.15735 5806.7215 -388.55985 0 100 -389.23317 -389.23317 -152.04688 -122.23699 -122.23712 -211.66654 -389.23317 0 200 -389.24205 -389.24205 79.115714 97.994476 97.994496 41.35817 -389.24205 0 300 -389.24456 -389.24456 113.17549 133.13392 133.13392 73.258629 -389.24456 0 400 -389.24918 -389.24918 5.4268275 -4.3974095 -4.3973839 25.075276 -389.24918 0 500 -389.24958 -389.24958 2.1520661 0.91741999 0.91837466 4.6204036 -389.24958 0 600 -389.24963 -389.24963 6.2481005 5.1977909 5.9889641 7.5575463 -389.24963 0 700 -389.24963 -389.24963 -0.014022981 -0.024156778 0.032633267 -0.050545433 -389.24963 0 800 -389.24963 -389.24963 0.036603112 0.02181274 0.092218794 -0.0042221976 -389.24963 0 900 -389.24963 -389.24963 3.1931505e-06 -1.3733132e-05 4.3226805e-05 -1.9914222e-05 -389.24963 0 1000 -389.24963 -389.24963 8.4462788e-08 4.2113831e-07 2.8883763e-08 -1.966337e-07 -389.24963 0 1100 -389.24963 -389.24963 -6.9856985e-09 -2.9305404e-08 1.7003274e-08 -8.6549659e-09 -389.24963 0 1200 -389.24963 -389.24963 6.679494e-10 3.3801236e-09 -6.5016021e-10 -7.2611517e-10 -389.24963 0 1269 -389.24963 -389.24963 -2.808813e-09 -6.1577782e-09 -2.988933e-09 7.2027226e-10 -389.24963 0 Loop time of 1.41032 on 1 procs for 1269 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -388.559849319 -389.249633748 -389.249633748 Force two-norm initial, final = 7.73655 8.59709e-12 Force max component initial, final = 6.98209 7.44023e-12 Final line search alpha, max atom move = 1 7.44023e-12 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87152 | 0.87152 | 0.87152 | 0.0 | 61.80 Neigh | 0.36765 | 0.36765 | 0.36765 | 0.0 | 26.07 Comm | 0.059162 | 0.059162 | 0.059162 | 0.0 | 4.19 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1117 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15469 ave 15469 max 15469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15469 Ave neighs/atom = 133.353 Neighbor list builds = 827 Dangerous builds = 727 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 1269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269 -389.18159 -389.18159 -1586.5303 -1264.6802 -1241.8861 -2253.0247 -389.18159 0 1300 -389.49531 -389.49531 -630.46321 -781.6654 -600.38122 -509.343 -389.49531 0 1400 -389.60252 -389.60252 32.605472 75.801901 47.157522 -25.143006 -389.60252 0 1500 -389.61985 -389.61985 90.152175 68.085575 72.277224 130.09373 -389.61985 0 1600 -389.62532 -389.62532 15.529127 2.3700921 29.494704 14.722584 -389.62532 0 1700 -389.62678 -389.62678 10.414182 21.024642 12.713473 -2.495569 -389.62678 0 1800 -389.62693 -389.62693 -0.099308562 -0.48241691 -0.23371574 0.41820696 -389.62693 0 1900 -389.62693 -389.62693 0.071932199 -0.05914097 -0.093185403 0.36812297 -389.62693 0 2000 -389.62694 -389.62694 -0.025118803 -0.10224178 0.046627148 -0.019741782 -389.62694 0 2100 -389.62694 -389.62694 -0.040412233 -0.23078848 -0.079854234 0.18940601 -389.62694 0 2200 -389.62694 -389.62694 -0.031492478 -0.20127415 0.028026761 0.078769957 -389.62694 0 2300 -389.62694 -389.62694 -0.029721557 -0.085089848 0.090385039 -0.094459863 -389.62694 0 2397 -389.62694 -389.62694 0.0085397429 0.0061875962 0.0075921612 0.011839471 -389.62694 0 Loop time of 1.15348 on 1 procs for 1128 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 = -389.181590974 -389.626936671 -389.626936671 Force two-norm initial, final = 3.62816 2.83259e-05 Force max component initial, final = 2.72112 1.42994e-05 Final line search alpha, max atom move = 1 1.42994e-05 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84069 | 0.84069 | 0.84069 | 0.0 | 72.88 Neigh | 0.16894 | 0.16894 | 0.16894 | 0.0 | 14.65 Comm | 0.041603 | 0.041603 | 0.041603 | 0.0 | 3.61 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.102 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15478 ave 15478 max 15478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15478 Ave neighs/atom = 133.431 Neighbor list builds = 408 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2397 -389.35013 -389.35013 436.54901 -157.89198 -158.83959 1626.3786 -389.35013 0 2400 -389.35255 -389.35255 249.93163 230.78846 230.74894 288.25749 -389.35255 0 2500 -389.37089 -389.37089 53.102853 55.8676 55.882239 47.55872 -389.37089 0 2600 -389.37121 -389.37121 -4.2642662 -4.4895863 -4.1616163 -4.1415961 -389.37121 0 2700 -389.37122 -389.37122 -0.29739219 0.1966913 -0.43882217 -0.65004569 -389.37122 0 2800 -389.37122 -389.37122 4.2925124 4.6002554 4.476199 3.8010827 -389.37122 0 2900 -389.37122 -389.37122 0.0051322399 -0.010176108 0.0012056093 0.024367218 -389.37122 0 3000 -389.37122 -389.37122 0.0036851721 0.0053801756 -0.029171992 0.034847333 -389.37122 0 3100 -389.37122 -389.37122 0.00019902669 -0.00033377038 0.0053795622 -0.0044487118 -389.37122 0 3200 -389.37122 -389.37122 -2.0801979e-08 -1.0416588e-06 7.1607289e-07 2.6317993e-07 -389.37122 0 3300 -389.37122 -389.37122 -2.1759451e-08 -2.0847244e-08 -2.156816e-08 -2.286295e-08 -389.37122 0 3362 -389.37122 -389.37122 7.6395878e-09 6.8347602e-09 7.7589025e-09 8.3251005e-09 -389.37122 0 Loop time of 1.03973 on 1 procs for 965 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 = -389.350130218 -389.371220987 -389.371220987 Force two-norm initial, final = 1.98509 1.63107e-11 Force max component initial, final = 1.95639 9.99649e-12 Final line search alpha, max atom move = 1 9.99649e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82852 | 0.82852 | 0.82852 | 0.0 | 79.69 Neigh | 0.080849 | 0.080849 | 0.080849 | 0.0 | 7.78 Comm | 0.031413 | 0.031413 | 0.031413 | 0.0 | 3.02 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.10 Other | | 0.09771 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15428 ave 15428 max 15428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15428 Ave neighs/atom = 133 Neighbor list builds = 191 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 : 3362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3362 -389.22388 -389.22388 633.48982 870.47834 629.94539 400.04575 -389.22388 0 3400 -389.23802 -389.23802 0.73112205 3.7420722 -5.8332153 4.2845092 -389.23802 0 3500 -389.23811 -389.23811 -17.289634 -13.622881 -23.740102 -14.505917 -389.23811 0 3600 -389.23811 -389.23811 0.66514422 0.9119705 0.90119885 0.1822633 -389.23811 0 3700 -389.23811 -389.23811 0.12843888 0.15609461 0.14998368 0.079238356 -389.23811 0 3800 -389.23811 -389.23811 0.039846894 0.020874851 0.036547291 0.062118539 -389.23811 0 3900 -389.23811 -389.23811 -0.00012774946 -0.00020710633 -0.00011540344 -6.0738616e-05 -389.23811 0 3988 -389.23811 -389.23811 2.1636548e-05 3.3858283e-05 2.1261365e-05 9.7899954e-06 -389.23811 0 Loop time of 0.623077 on 1 procs for 626 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 = -389.223883951 -389.238112827 -389.238112827 Force two-norm initial, final = 1.43981 4.97714e-08 Force max component initial, final = 1.04825 4.07639e-08 Final line search alpha, max atom move = 1 4.07639e-08 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5201 | 0.5201 | 0.5201 | 0.0 | 83.47 Neigh | 0.033451 | 0.033451 | 0.033451 | 0.0 | 5.37 Comm | 0.017753 | 0.017753 | 0.017753 | 0.0 | 2.85 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.10 Other | | 0.05101 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 54 Dangerous builds = 33 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 3988 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3988 -389.23808 -389.23808 -0.55973099 -2.2675881 -0.43243681 1.0208319 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 3988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3988 -389.23808 -389.23808 -0.55973099 -2.2675881 -0.43243681 1.0208319 -389.23808 0 4000 -389.23808 -389.23808 0.054711897 0.24964128 -0.24503101 0.15952542 -389.23808 0 4100 -389.23808 -389.23808 -0.0094591318 0.0080650498 -0.028669957 -0.0077724885 -389.23808 0 4200 -389.23808 -389.23808 -6.350036e-05 -5.979965e-05 -0.0001084695 -2.223193e-05 -389.23808 0 4300 -389.23808 -389.23808 -3.3182906e-09 -2.1357688e-08 -3.7049875e-08 4.8452691e-08 -389.23808 0 4400 -389.23808 -389.23808 -3.8753433e-08 -7.0523206e-08 -2.4544548e-08 -2.1192545e-08 -389.23808 0 4440 -389.23808 -389.23808 -2.2026392e-09 -2.7564221e-09 -3.0341125e-09 -8.1738292e-10 -389.23808 0 Loop time of 0.40088 on 1 procs for 452 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 = -389.238082071 -389.238084366 -389.238084366 Force two-norm initial, final = 0.00537468 6.72373e-12 Force max component initial, final = 0.00273268 3.65641e-12 Final line search alpha, max atom move = 1 3.65641e-12 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35427 | 0.35427 | 0.35427 | 0.0 | 88.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01121 | 0.01121 | 0.01121 | 0.0 | 2.80 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.03 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.10 Other | | 0.0349 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4440 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4440 -389.23809 -389.23809 -1.0486685 -3.3225417 -0.63828786 0.81482422 -389.23809 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4440 -389.23809 -389.23809 -1.0486685 -3.3225417 -0.63828786 0.81482422 -389.23809 0 4500 -389.2381 -389.2381 0.0023034025 -0.0012393083 -0.00070906465 0.0088585805 -389.2381 0 4600 -389.2381 -389.2381 -0.00078822852 -0.00070730235 -0.00083316176 -0.00082422144 -389.2381 0 4700 -389.2381 -389.2381 1.9090753e-06 9.5563984e-07 3.9389443e-06 8.3264177e-07 -389.2381 0 4800 -389.2381 -389.2381 9.1653146e-09 7.0656405e-09 8.192425e-09 1.2237878e-08 -389.2381 0 4806 -389.2381 -389.2381 1.4541708e-09 3.1391014e-09 -2.5019486e-10 1.4736058e-09 -389.2381 0 Loop time of 0.299159 on 1 procs for 366 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 = -389.23809276 -389.238095047 -389.238095047 Force two-norm initial, final = 0.00610503 1.5153e-11 Force max component initial, final = 0.00400399 3.78293e-12 Final line search alpha, max atom move = 1 3.78293e-12 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26029 | 0.26029 | 0.26029 | 0.0 | 87.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093031 | 0.0093031 | 0.0093031 | 0.0 | 3.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.03 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.11 Other | | 0.02914 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 4806 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4806 -389.23808 -389.23808 0.59365879 1.7981457 0.34599767 -0.36316701 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4806 -389.23808 -389.23808 0.59365879 1.7981457 0.34599767 -0.36316701 -389.23808 0 4900 -389.23808 -389.23808 -0.0040825676 -0.032817361 -0.030844955 0.051414613 -389.23808 0 5000 -389.23808 -389.23808 -8.6217705e-06 -1.0142094e-05 8.5979683e-06 -2.4321186e-05 -389.23808 0 5100 -389.23808 -389.23808 -3.3894826e-06 -3.3725819e-06 -3.6923805e-06 -3.1034854e-06 -389.23808 0 5200 -389.23808 -389.23808 3.7197281e-08 1.901019e-08 6.6233306e-08 2.6348347e-08 -389.23808 0 5300 -389.23808 -389.23808 -7.5417388e-09 -2.4928422e-08 -7.4640477e-08 7.6943683e-08 -389.23808 0 5398 -389.23808 -389.23808 9.6257424e-10 1.4391809e-09 1.7429199e-09 -2.9437807e-10 -389.23808 0 Loop time of 0.502509 on 1 procs for 592 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 = -389.238084267 -389.238084839 -389.238084839 Force two-norm initial, final = 0.00316128 3.91223e-12 Force max component initial, final = 0.00216694 2.10039e-12 Final line search alpha, max atom move = 1 2.10039e-12 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43658 | 0.43658 | 0.43658 | 0.0 | 86.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015648 | 0.015648 | 0.015648 | 0.0 | 3.11 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.12 Other | | 0.04959 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -389.23808 -389.23808 0.47084939 1.5336451 0.29453902 -0.41563594 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5398 -389.23808 -389.23808 0.47084939 1.5336451 0.29453902 -0.41563594 -389.23808 0 5400 -389.23808 -389.23808 0.75962098 -1.6263189 1.1352475 2.7699344 -389.23808 0 5500 -389.23808 -389.23808 0.0011143475 -0.003135239 0.0084189375 -0.0019406559 -389.23808 0 5600 -389.23808 -389.23808 -0.00025362628 -0.00022235216 -0.00028758005 -0.00025094663 -389.23808 0 5700 -389.23808 -389.23808 4.6406455e-09 -3.9196411e-08 1.2755072e-08 4.0363276e-08 -389.23808 0 5800 -389.23808 -389.23808 1.6324972e-08 2.2816018e-08 1.3265628e-08 1.2893271e-08 -389.23808 0 5900 -389.23808 -389.23808 5.2143226e-09 4.6826751e-09 5.9658718e-09 4.9944208e-09 -389.23808 0 6000 -389.23808 -389.23808 3.5681536e-08 3.1772888e-08 5.0329426e-08 2.4942295e-08 -389.23808 0 6005 -389.23808 -389.23808 -1.4456656e-08 -1.6659645e-08 -6.3072947e-09 -2.0403028e-08 -389.23808 0 Loop time of 0.523216 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 = -389.238083793 -389.238084366 -389.238084366 Force two-norm initial, final = 0.00295205 3.39096e-11 Force max component initial, final = 0.00184819 2.45877e-11 Final line search alpha, max atom move = 1 2.45877e-11 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45447 | 0.45447 | 0.45447 | 0.0 | 86.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016204 | 0.016204 | 0.016204 | 0.0 | 3.10 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.03 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.14 Other | | 0.0517 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6005 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6005 -389.23809 -389.23809 0.34838929 1.2694768 0.24303255 -0.46734145 -389.23809 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6005 -389.23809 -389.23809 0.34838929 1.2694768 0.24303255 -0.46734145 -389.23809 0 6100 -389.23809 -389.23809 0.0036767637 -0.010298415 0.060740553 -0.039411847 -389.23809 0 6200 -389.23809 -389.23809 3.2846319e-06 -6.7066062e-06 1.0877426e-05 5.6830757e-06 -389.23809 0 6300 -389.23809 -389.23809 -4.7074214e-06 -4.851813e-06 -4.0370234e-06 -5.2334279e-06 -389.23809 0 6335 -389.23809 -389.23809 4.0153137e-07 3.6306686e-07 3.3241015e-07 5.0911712e-07 -389.23809 0 Loop time of 0.273954 on 1 procs for 330 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 = -389.238093106 -389.238093679 -389.238093679 Force two-norm initial, final = 0.00276737 8.61491e-10 Force max component initial, final = 0.00152985 6.13538e-10 Final line search alpha, max atom move = 1 6.13538e-10 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23812 | 0.23812 | 0.23812 | 0.0 | 86.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0085778 | 0.0085778 | 0.0085778 | 0.0 | 3.13 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.11 Other | | 0.0269 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6335 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6335 -389.23809 -389.23809 -0.15662384 -0.60011755 -0.11498702 0.24523305 -389.23809 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6335 -389.23809 -389.23809 -0.15662384 -0.60011755 -0.11498702 0.24523305 -389.23809 0 6400 -389.23809 -389.23809 0.0054897878 -0.020184438 0.021869682 0.014784119 -389.23809 0 6500 -389.23809 -389.23809 0.00057520585 0.00060624868 0.00064391321 0.00047545567 -389.23809 0 6600 -389.23809 -389.23809 2.2098881e-08 -1.1168613e-07 -1.0315228e-07 2.8113505e-07 -389.23809 0 6700 -389.23809 -389.23809 -7.7757722e-09 -1.0471539e-08 -9.2249636e-09 -3.630814e-09 -389.23809 0 6800 -389.23809 -389.23809 5.0541542e-09 8.3456755e-09 6.5805504e-09 2.3623664e-10 -389.23809 0 6834 -389.23809 -389.23809 9.120422e-09 8.3448269e-09 1.144474e-08 7.5716986e-09 -389.23809 0 Loop time of 0.461912 on 1 procs for 499 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 = -389.238087652 -389.238087796 -389.238087796 Force two-norm initial, final = 0.00136289 1.93955e-11 Force max component initial, final = 0.000723203 1.37921e-11 Final line search alpha, max atom move = 1 1.37921e-11 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40354 | 0.40354 | 0.40354 | 0.0 | 87.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013665 | 0.013665 | 0.013665 | 0.0 | 2.96 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.12 Other | | 0.04408 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6834 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6834 -389.23808 -389.23808 -0.18765031 -0.66689342 -0.12743509 0.23137759 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6834 -389.23808 -389.23808 -0.18765031 -0.66689342 -0.12743509 0.23137759 -389.23808 0 6900 -389.23808 -389.23808 -0.054457464 -0.060421182 -0.040895257 -0.062055953 -389.23808 0 7000 -389.23808 -389.23808 1.8386085e-06 -4.3851968e-05 0.00017066492 -0.00012129712 -389.23808 0 7100 -389.23808 -389.23808 9.5805701e-08 -3.67077e-07 2.0082801e-06 -1.353786e-06 -389.23808 0 7200 -389.23808 -389.23808 -1.9469285e-08 -2.2136062e-08 -9.2355302e-09 -2.7036262e-08 -389.23808 0 7247 -389.23808 -389.23808 -1.2566577e-08 -1.0962186e-08 -1.4920173e-08 -1.1817371e-08 -389.23808 0 Loop time of 0.390973 on 1 procs for 413 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 = -389.238084223 -389.238084366 -389.238084366 Force two-norm initial, final = 0.00140562 2.81158e-11 Force max component initial, final = 0.000803674 1.79803e-11 Final line search alpha, max atom move = 1 1.79803e-11 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34474 | 0.34474 | 0.34474 | 0.0 | 88.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010966 | 0.010966 | 0.010966 | 0.0 | 2.80 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.10 Other | | 0.03478 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7247 -389.23808 -389.23808 -0.21648914 -0.73023101 -0.14047261 0.2212362 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7247 -389.23808 -389.23808 -0.21648914 -0.73023101 -0.14047261 0.2212362 -389.23808 0 7296 -389.23808 -389.23808 0.00034753473 -0.0027319113 -0.00077301789 0.0045475334 -389.23808 0 Loop time of 0.050107 on 1 procs for 49 steps with 116 atoms 103.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238083239 -389.238083382 -389.238083382 Force two-norm initial, final = 0.00145028 1.04528e-05 Force max component initial, final = 0.000880001 5.48023e-06 Final line search alpha, max atom move = 1 5.48023e-06 Iterations, force evaluations = 49 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043269 | 0.043269 | 0.043269 | 0.0 | 86.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 3.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.11 Other | | 0.005222 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7296 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7296 -389.23808 -389.23808 -0.24996003 -0.80373829 -0.15424002 0.20809822 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7296 -389.23808 -389.23808 -0.24996003 -0.80373829 -0.15424002 0.20809822 -389.23808 0 7300 -389.23808 -389.23808 -0.59955935 -0.4465783 -0.82495281 -0.52714693 -389.23808 0 7400 -389.23808 -389.23808 -0.02375854 -0.0017967656 -0.03766403 -0.031814824 -389.23808 0 7500 -389.23808 -389.23808 -0.00011386021 -0.00016260414 -1.0906032e-06 -0.00017788589 -389.23808 0 7600 -389.23808 -389.23808 -6.6455572e-07 -3.9240334e-06 7.6547568e-08 1.8538186e-06 -389.23808 0 7700 -389.23808 -389.23808 2.1252444e-08 4.7792035e-08 8.0247511e-09 7.9405469e-09 -389.23808 0 7727 -389.23808 -389.23808 -9.075611e-10 -1.7115384e-09 3.8862707e-10 -1.399772e-09 -389.23808 0 Loop time of 0.45183 on 1 procs for 431 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 = -389.238084696 -389.238084839 -389.238084839 Force two-norm initial, final = 0.00150476 5.8832e-12 Force max component initial, final = 0.000968584 2.06257e-12 Final line search alpha, max atom move = 1 2.06257e-12 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40249 | 0.40249 | 0.40249 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 2.57 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.02 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.11 Other | | 0.03715 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7727 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -389.23808 -389.23808 0.12854279 0.40757975 0.078502033 -0.10045342 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7727 -389.23808 -389.23808 0.12854279 0.40757975 0.078502033 -0.10045342 -389.23808 0 7800 -389.23808 -389.23808 -0.00028840606 0.00010664282 -0.00020969007 -0.00076217093 -389.23808 0 7900 -389.23808 -389.23808 1.9570082e-06 3.0089386e-06 -1.6988423e-06 4.5609284e-06 -389.23808 0 8000 -389.23808 -389.23808 -3.8089408e-08 -4.3183426e-08 -2.730922e-08 -4.3775577e-08 -389.23808 0 8049 -389.23808 -389.23808 2.1999471e-08 2.5621571e-08 1.8828581e-08 2.1548261e-08 -389.23808 0 Loop time of 0.32165 on 1 procs for 322 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 = -389.23808377 -389.238083806 -389.238083806 Force two-norm initial, final = 0.000756703 4.79444e-11 Force max component initial, final = 0.000491174 3.08765e-11 Final line search alpha, max atom move = 1 3.08765e-11 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26475 | 0.26475 | 0.26475 | 0.0 | 82.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 5.19 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.02 Modify | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.11 Other | | 0.0398 | | | 12.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8049 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8049 -389.23808 -389.23808 0.12280885 0.39407033 0.07510109 -0.10074485 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8049 -389.23808 -389.23808 0.12280885 0.39407033 0.07510109 -0.10074485 -389.23808 0 8100 -389.23808 -389.23808 -0.043924525 -0.037961342 -0.050044049 -0.043768185 -389.23808 0 8200 -389.23808 -389.23808 -3.7427434e-05 0.00014726336 -0.00019823407 -6.1311593e-05 -389.23808 0 8224 -389.23808 -389.23808 -5.6279683e-06 -3.5650738e-05 -3.7456893e-05 5.6223726e-05 -389.23808 0 Loop time of 0.14939 on 1 procs for 175 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 = -389.238083347 -389.238083382 -389.238083382 Force two-norm initial, final = 0.00074578 9.59962e-08 Force max component initial, final = 0.000474894 6.77552e-08 Final line search alpha, max atom move = 1 6.77552e-08 Iterations, force evaluations = 175 350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1247 | 0.1247 | 0.1247 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01211 | 0.01211 | 0.01211 | 0.0 | 8.11 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.03 Modify | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.10 Other | | 0.01239 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8224 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8224 -389.23808 -389.23808 0.11145455 0.3720027 0.071639412 -0.10927846 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8224 -389.23808 -389.23808 0.11145455 0.3720027 0.071639412 -0.10927846 -389.23808 0 8300 -389.23808 -389.23808 -2.980455e-05 0.00085496315 0.00146153 -0.0024059068 -389.23808 0 8400 -389.23808 -389.23808 4.0610639e-06 5.0625987e-06 1.051569e-05 -3.3950972e-06 -389.23808 0 8500 -389.23808 -389.23808 1.2743538e-06 1.2880692e-06 1.1761014e-06 1.3588908e-06 -389.23808 0 8552 -389.23808 -389.23808 -2.6338665e-08 -3.1494863e-08 1.9084357e-09 -4.9429567e-08 -389.23808 0 Loop time of 0.292157 on 1 procs for 328 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 = -389.238083533 -389.238083569 -389.238083569 Force two-norm initial, final = 0.000730147 7.18722e-11 Force max component initial, final = 0.0004483 5.95675e-11 Final line search alpha, max atom move = 1 5.95675e-11 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25022 | 0.25022 | 0.25022 | 0.0 | 85.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 5.51 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.03 Modify | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.12 Other | | 0.02542 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8552 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -389.23808 -389.23808 -0.054849795 -0.18414164 -0.035336204 0.054928461 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8552 -389.23808 -389.23808 -0.054849795 -0.18414164 -0.035336204 0.054928461 -389.23808 0 8600 -389.23808 -389.23808 -0.00031037752 -0.0011957029 0.0010004006 -0.0007358303 -389.23808 0 8628 -389.23808 -389.23808 -0.0001534672 -0.00027431176 -0.00023114372 4.5053885e-05 -389.23808 0 Loop time of 0.077704 on 1 procs for 76 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 = -389.23808339 -389.238083399 -389.238083399 Force two-norm initial, final = 0.00036369 1.46497e-06 Force max component initial, final = 0.000221909 3.9376e-07 Final line search alpha, max atom move = 1 3.9376e-07 Iterations, force evaluations = 76 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058304 | 0.058304 | 0.058304 | 0.0 | 75.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 2.63 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.02 Modify | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.13 Other | | 0.01724 | | | 22.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8628 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8628 -389.23808 -389.23808 -0.056512048 -0.1880303 -0.036530277 0.055024431 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8628 -389.23808 -389.23808 -0.056512048 -0.1880303 -0.036530277 0.055024431 -389.23808 0 8700 -389.23808 -389.23808 -0.0010046569 -0.001123819 -0.001043158 -0.00084699364 -389.23808 0 8800 -389.23808 -389.23808 -1.8645991e-07 -1.1586809e-06 1.1913868e-06 -5.920856e-07 -389.23808 0 8881 -389.23808 -389.23808 2.1797244e-09 3.5210426e-09 1.7572443e-09 1.2608864e-09 -389.23808 0 Loop time of 0.262967 on 1 procs for 253 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 = -389.238083373 -389.238083382 -389.238083382 Force two-norm initial, final = 0.000366814 1.1912e-11 Force max component initial, final = 0.000226595 4.24321e-12 Final line search alpha, max atom move = 1 4.24321e-12 Iterations, force evaluations = 253 506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2337 | 0.2337 | 0.2337 | 0.0 | 88.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006851 | 0.006851 | 0.006851 | 0.0 | 2.61 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.09 Other | | 0.02214 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8881 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8881 -389.23808 -389.23808 -0.059915595 -0.19424769 -0.037169183 0.051670086 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8881 -389.23808 -389.23808 -0.059915595 -0.19424769 -0.037169183 0.051670086 -389.23808 0 8900 -389.23808 -389.23808 0.0022516907 0.0042615696 0.0013875261 0.0011059763 -389.23808 0 9000 -389.23808 -389.23808 3.9150241e-06 -3.1964862e-05 1.9529076e-05 2.4180859e-05 -389.23808 0 9100 -389.23808 -389.23808 -2.4269481e-07 -1.9938883e-07 -2.3681259e-07 -2.9188303e-07 -389.23808 0 9200 -389.23808 -389.23808 -3.8729477e-08 -4.6039798e-08 -2.5048115e-08 -4.5100518e-08 -389.23808 0 9213 -389.23808 -389.23808 -2.23353e-09 -4.5143034e-09 -4.0476176e-09 1.861331e-09 -389.23808 0 Loop time of 0.326705 on 1 procs for 332 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 = -389.238083509 -389.238083518 -389.238083518 Force two-norm initial, final = 0.000370919 8.67231e-12 Force max component initial, final = 0.000234088 5.44018e-12 Final line search alpha, max atom move = 1 5.44018e-12 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27724 | 0.27724 | 0.27724 | 0.0 | 84.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088727 | 0.0088727 | 0.0088727 | 0.0 | 2.72 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.03 Modify | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.11 Other | | 0.04014 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9213 -389.23808 -389.23808 0.030488993 0.098023445 0.018688508 -0.025244973 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9213 -389.23808 -389.23808 0.030488993 0.098023445 0.018688508 -0.025244973 -389.23808 0 9300 -389.23808 -389.23808 2.8569048e-05 -0.00017152442 -0.00010655065 0.00036378222 -389.23808 0 9400 -389.23808 -389.23808 1.6077273e-07 2.2925516e-06 -1.3782441e-06 -4.3198931e-07 -389.23808 0 9483 -389.23808 -389.23808 -5.6378016e-09 -9.3967287e-09 -3.0777488e-09 -4.4389272e-09 -389.23808 0 Loop time of 0.26482 on 1 procs for 270 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 = -389.238083429 -389.238083431 -389.238083431 Force two-norm initial, final = 0.000186063 2.31391e-11 Force max component initial, final = 0.000118128 1.1324e-11 Final line search alpha, max atom move = 1 1.1324e-11 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23514 | 0.23514 | 0.23514 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069616 | 0.0069616 | 0.0069616 | 0.0 | 2.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.11 Other | | 0.02238 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9483 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9483 -389.23808 -389.23808 0.029497438 0.096271792 0.018491066 -0.026270545 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9483 -389.23808 -389.23808 0.029497438 0.096271792 0.018491066 -0.026270545 -389.23808 0 9500 -389.23808 -389.23808 -0.00014545853 -0.0086945194 0.0081409664 0.00011717739 -389.23808 0 9600 -389.23808 -389.23808 2.389411e-06 5.1744088e-06 -2.9173401e-06 4.9111642e-06 -389.23808 0 9616 -389.23808 -389.23808 4.8221882e-06 4.2294253e-06 4.1091397e-06 6.1279995e-06 -389.23808 0 Loop time of 0.124464 on 1 procs for 133 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 = -389.23808338 -389.238083382 -389.238083382 Force two-norm initial, final = 0.000184875 1.07861e-08 Force max component initial, final = 0.000116017 7.38485e-09 Final line search alpha, max atom move = 1 7.38485e-09 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10774 | 0.10774 | 0.10774 | 0.0 | 86.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038462 | 0.0038462 | 0.0038462 | 0.0 | 3.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.03 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.12 Other | | 0.01268 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9616 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9616 -389.23808 -389.23808 0.028531853 0.094532831 0.018274133 -0.027211404 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9616 -389.23808 -389.23808 0.028531853 0.094532831 0.018274133 -0.027211404 -389.23808 0 9700 -389.23808 -389.23808 0.0062859776 0.0059601396 0.0065505351 0.0063472582 -389.23808 0 9753 -389.23808 -389.23808 1.5065873e-07 3.7269805e-07 -1.7129835e-07 2.505765e-07 -389.23808 0 Loop time of 0.166143 on 1 procs for 137 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 = -389.238083369 -389.238083372 -389.238083372 Force two-norm initial, final = 0.000183703 3.44569e-09 Force max component initial, final = 0.000113921 8.37741e-10 Final line search alpha, max atom move = 1 8.37741e-10 Iterations, force evaluations = 137 274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14109 | 0.14109 | 0.14109 | 0.0 | 84.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039799 | 0.0039799 | 0.0039799 | 0.0 | 2.40 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.09 Other | | 0.02091 | | | 12.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9753 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9753 -389.23808 -389.23808 0.027889742 0.093258106 0.018040065 -0.027628943 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9753 -389.23808 -389.23808 0.027889742 0.093258106 0.018040065 -0.027628943 -389.23808 0 9800 -389.23808 -389.23808 0.0018632057 0.0073271218 -0.0018308986 9.3393891e-05 -389.23808 0 9900 -389.23808 -389.23808 -1.9834075e-05 -2.3171452e-05 -2.2454452e-05 -1.3876321e-05 -389.23808 0 9912 -389.23808 -389.23808 -1.1484616e-08 -1.7728059e-06 1.4737799e-06 2.6457224e-07 -389.23808 0 Loop time of 0.136383 on 1 procs for 159 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -389.238083397 -389.238083399 -389.238083399 Force two-norm initial, final = 0.000182801 3.2829e-09 Force max component initial, final = 0.000112385 2.13641e-09 Final line search alpha, max atom move = 1 2.13641e-09 Iterations, force evaluations = 159 318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11853 | 0.11853 | 0.11853 | 0.0 | 86.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004137 | 0.004137 | 0.004137 | 0.0 | 3.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.12 Other | | 0.01352 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9912 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9912 -389.23808 -389.23808 -0.013853689 -0.046455965 -0.0089870087 0.013881906 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9912 -389.23808 -389.23808 -0.013853689 -0.046455965 -0.0089870087 0.013881906 -389.23808 0 10000 -389.23808 -389.23808 -4.7885476e-07 3.2606356e-06 7.2655175e-06 -1.1962717e-05 -389.23808 0 10100 -389.23808 -389.23808 -8.9268677e-10 -2.4622418e-07 3.254071e-07 -8.1860982e-08 -389.23808 0 10161 -389.23808 -389.23808 -3.8748127e-08 -3.4417353e-08 -3.8699237e-08 -4.312779e-08 -389.23808 0 Loop time of 0.247507 on 1 procs for 249 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 = -389.23808338 -389.238083381 -389.238083381 Force two-norm initial, final = 9.12804e-05 8.1465e-11 Force max component initial, final = 5.5984e-05 5.19733e-11 Final line search alpha, max atom move = 1 5.19733e-11 Iterations, force evaluations = 249 498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2117 | 0.2117 | 0.2117 | 0.0 | 85.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065942 | 0.0065942 | 0.0065942 | 0.0 | 2.66 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.02 Modify | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.11 Other | | 0.02891 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10161 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10161 -389.23808 -389.23808 -0.014021529 -0.046796389 -0.0090492807 0.013781082 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10161 -389.23808 -389.23808 -0.014021529 -0.046796389 -0.0090492807 0.013781082 -389.23808 0 10200 -389.23808 -389.23808 0.0029029331 0.0030221941 0.0028925028 0.0027941024 -389.23808 0 10300 -389.23808 -389.23808 -5.1731687e-08 -9.1544067e-07 1.6593457e-07 5.9431103e-07 -389.23808 0 10400 -389.23808 -389.23808 1.0427103e-07 1.260283e-07 9.8865306e-08 8.7919487e-08 -389.23808 0 10500 -389.23808 -389.23808 -2.4377483e-09 -1.213687e-09 -4.7935812e-09 -1.3059767e-09 -389.23808 0 10555 -389.23808 -389.23808 -3.200627e-09 -1.9039119e-09 3.6934337e-09 -1.1391403e-08 -389.23808 0 Loop time of 0.377554 on 1 procs for 394 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 = -389.238083371 -389.238083372 -389.238083372 Force two-norm initial, final = 9.15221e-05 1.47078e-11 Force max component initial, final = 5.63943e-05 1.37278e-11 Final line search alpha, max atom move = 1 1.37278e-11 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32407 | 0.32407 | 0.32407 | 0.0 | 85.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010281 | 0.010281 | 0.010281 | 0.0 | 2.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.04274 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10555 -389.23808 -389.23808 -0.014178314 -0.047106284 -0.0091053624 0.013676705 -389.23808 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: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10555 -389.23808 -389.23808 -0.014178314 -0.047106284 -0.0091053624 0.013676705 -389.23808 0 10600 -389.23808 -389.23808 0.00045572998 0.00046108898 0.00047388078 0.00043222019 -389.23808 0 10700 -389.23808 -389.23808 -2.4617393e-07 -1.0956682e-07 9.0600218e-08 -7.1955519e-07 -389.23808 0 10789 -389.23808 -389.23808 1.0838125e-08 -4.5750235e-09 2.554829e-08 1.1541107e-08 -389.23808 0 Loop time of 0.232179 on 1 procs for 234 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 = -389.238083372 -389.238083372 -389.238083372 Force two-norm initial, final = 9.17409e-05 4.18513e-11 Force max component initial, final = 5.67677e-05 3.07882e-11 Final line search alpha, max atom move = 1 3.07882e-11 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2057 | 0.2057 | 0.2057 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0062702 | 0.0062702 | 0.0062702 | 0.0 | 2.70 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.02 Modify | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.10 Other | | 0.01993 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15456 ave 15456 max 15456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15456 Ave neighs/atom = 133.241 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:10 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 ***********************************************************